Daily Papers

Large language model (LLM)-powered agents are increasingly used to plan and execute scientific workflows, yet most research cyberinfrastructure (CI) exposes heterogeneous APIs and implements security models that present barriers for use by agents. We report on our experience using the Model Context Protocol (MCP) as a unifying interface that makes research capabilities discoverable, invokable, and composable. Our approach is pragmatic: we implement thin MCP servers over mature services, including Globus Transfer, Compute, and Search; status APIs exposed by computing facilities; Octopus event fabric; and domain-specific tools such as Garden and Galaxy. We use case studies in computational chemistry, bioinformatics, quantum chemistry, and filesystem monitoring to illustrate how this MCP-oriented architecture can be used in practice. We distill lessons learned and outline open challenges in evaluation and trust for agent-led science.

Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm, where AI systems progress from partial assistance to full scientific agency. Enabled by large language models (LLMs), multimodal systems, and integrated research platforms, agentic AI shows capabilities in hypothesis generation, experimental design, execution, analysis, and iterative refinement -- behaviors once regarded as uniquely human. This survey provides a domain-oriented review of autonomous scientific discovery across life sciences, chemistry, materials science, and physics. We unify three previously fragmented perspectives -- process-oriented, autonomy-oriented, and mechanism-oriented -- through a comprehensive framework that connects foundational capabilities, core processes, and domain-specific realizations. Building on this framework, we (i) trace the evolution of AI for Science, (ii) identify five core capabilities underpinning scientific agency, (iii) model discovery as a dynamic four-stage workflow, (iv) review applications across the above domains, and (v) synthesize key challenges and future opportunities. This work establishes a domain-oriented synthesis of autonomous scientific discovery and positions Agentic Science as a structured paradigm for advancing AI-driven research.

The rapid advancement of scientific progress requires innovative tools that can accelerate discovery. While recent AI methods, particularly large language models (LLMs), have shown promise in tasks such as hypothesis generation and experimental design, they fall short in replicating the collaborative nature of real-world scientific practices, where diverse teams of experts work together to tackle complex problems. To address the limitation, we propose an LLM-based multi-agent system, i.e., Virtual Scientists (VirSci), designed to mimic the teamwork inherent in scientific research. VirSci organizes a team of agents to collaboratively generate, evaluate, and refine research ideas. Through comprehensive experiments, we demonstrate that this multi-agent approach outperforms the state-of-the-art method in producing novel and impactful scientific ideas, showing potential in aligning with key insights in the Science of Science field. Our findings suggest that integrating collaborative agents can lead to more innovative scientific outputs, offering a robust system for autonomous scientific discovery.

AI agents hold the potential to revolutionize scientific productivity by automating literature reviews, replicating experiments, analyzing data, and even proposing new directions of inquiry; indeed, there are now many such agents, ranging from general-purpose "deep research" systems to specialized science-specific agents, such as AI Scientist and AIGS. Rigorous evaluation of these agents is critical for progress. Yet existing benchmarks fall short on several fronts: they (1) fail to provide holistic, product-informed measures of real-world use cases such as science research; (2) lack reproducible agent tools necessary for a controlled comparison of core agentic capabilities; (3) do not account for confounding variables such as model cost and tool access; (4) do not provide standardized interfaces for quick agent prototyping and evaluation; and (5) lack comprehensive baseline agents necessary to identify true advances. In response, we define principles and tooling for more rigorously benchmarking agents. Using these, we present AstaBench, a suite that provides the first holistic measure of agentic ability to perform scientific research, comprising 2400+ problems spanning the entire scientific discovery process and multiple scientific domains, and including many problems inspired by actual user requests to deployed Asta agents. Our suite comes with the first scientific research environment with production-grade search tools that enable controlled, reproducible evaluation, better accounting for confounders. Alongside, we provide a comprehensive suite of nine science-optimized classes of Asta agents and numerous baselines. Our extensive evaluation of 57 agents across 22 agent classes reveals several interesting findings, most importantly that despite meaningful progress on certain individual aspects, AI remains far from solving the challenge of science research assistance.

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature review, generate hypotheses, conduct experiments, and analyze results. This survey provides a comprehensive overview of Agentic AI for scientific discovery, categorizing existing systems and tools, and highlighting recent progress across fields such as chemistry, biology, and materials science. We discuss key evaluation metrics, implementation frameworks, and commonly used datasets to offer a detailed understanding of the current state of the field. Finally, we address critical challenges, such as literature review automation, system reliability, and ethical concerns, while outlining future research directions that emphasize human-AI collaboration and enhanced system calibration.

Autonomous agents powered by large language models (LLMs) promise to accelerate scientific discovery end-to-end, but rigorously evaluating their capacity for verifiable discovery remains a central challenge. Existing benchmarks face a trade-off: they either heavily rely on LLM-as-judge evaluations of automatically generated research outputs or optimize convenient yet isolated performance metrics that provide coarse proxies for scientific insight. To address this gap, we introduce FIRE-Bench (Full-cycle Insight Rediscovery Evaluation), a benchmark that evaluates agents through the rediscovery of established findings from recent, high-impact machine learning research. Agents are given only a high-level research question extracted from a published, verified study and must autonomously explore ideas, design experiments, implement code, execute their plans, and derive conclusions supported by empirical evidence. We evaluate a range of state-of-the-art agents with frontier LLMs backbones like gpt-5 on FIRE-Bench. Our results show that full-cycle scientific research remains challenging for current agent systems: even the strongest agents achieve limited rediscovery success (<50 F1), exhibit high variance across runs, and display recurring failure modes in experimental design, execution, and evidence-based reasoning. FIRE-Bench provides a rigorous and diagnostic framework for measuring progress toward reliable agent-driven scientific discovery.

Scientific research proceeds through iterative cycles of hypothesis generation, experiment design, execution, and revision. AI agents can automate parts of this process, but existing approaches typically follow a single research trajectory or coordinate through a central planner with fixed objectives. As a result, they struggle to sustain parallel exploration, adapt as experimental evidence changes, or preserve knowledge of failed directions over long-running experiments. We introduce AutoScientists, a decentralized team of AI agents for long-running computational scientific experimentation. Agents interpret a shared experimental state, self-organize into teams around promising hypotheses, critique proposals before using experimental compute, and share successes and failures to reduce redundant exploration. Under matched experimental budgets, AutoScientists improves over prior AI agents across biomedical machine learning, language-model training optimization, and protein fitness prediction. On BioML-Bench, spanning biomedical imaging, protein engineering, single-cell omics, and drug discovery, AutoScientists achieves a mean leaderboard percentile of 74.4% across 24 tasks, improving over the strongest AI agent by +8.33%. On GPT training optimization, AutoScientists reaches a target validation bits-per-byte 1.9x faster than Autoresearch and continues discovering improvements from a starting champion where the single-agent approach finds none (7 vs. 0 accepted improvements). On ProteinGym fitness prediction, AutoScientists discovers a method for ACE2-Spike binding that improves over the current state-of-the-art model by +12.5% in Spearman correlation. Applied without modification across all 217 ProteinGym assays, the same method improves over the prior state of the art by +6.5% (Spearman correlation).

Agent-based modeling (ABM) seeks to understand the behavior of complex systems by simulating a collection of agents that act and interact within an environment. Their practical utility requires capturing realistic environment dynamics and adaptive agent behavior while efficiently simulating million-size populations. Recent advancements in large language models (LLMs) present an opportunity to enhance ABMs by using LLMs as agents with further potential to capture adaptive behavior. However, the computational infeasibility of using LLMs for large populations has hindered their widespread adoption. In this paper, we introduce AgentTorch -- a framework that scales ABMs to millions of agents while capturing high-resolution agent behavior using LLMs. We benchmark the utility of LLMs as ABM agents, exploring the trade-off between simulation scale and individual agency. Using the COVID-19 pandemic as a case study, we demonstrate how AgentTorch can simulate 8.4 million agents representing New York City, capturing the impact of isolation and employment behavior on health and economic outcomes. We compare the performance of different agent architectures based on heuristic and LLM agents in predicting disease waves and unemployment rates. Furthermore, we showcase AgentTorch's capabilities for retrospective, counterfactual, and prospective analyses, highlighting how adaptive agent behavior can help overcome the limitations of historical data in policy design. AgentTorch is an open-source project actively being used for policy-making and scientific discovery around the world. The framework is available here: github.com/AgentTorch/AgentTorch.

Historically, scientific discovery has been a lengthy and costly process, demanding substantial time and resources from initial conception to final results. To accelerate scientific discovery, reduce research costs, and improve research quality, we introduce Agent Laboratory, an autonomous LLM-based framework capable of completing the entire research process. This framework accepts a human-provided research idea and progresses through three stages--literature review, experimentation, and report writing to produce comprehensive research outputs, including a code repository and a research report, while enabling users to provide feedback and guidance at each stage. We deploy Agent Laboratory with various state-of-the-art LLMs and invite multiple researchers to assess its quality by participating in a survey, providing human feedback to guide the research process, and then evaluate the final paper. We found that: (1) Agent Laboratory driven by o1-preview generates the best research outcomes; (2) The generated machine learning code is able to achieve state-of-the-art performance compared to existing methods; (3) Human involvement, providing feedback at each stage, significantly improves the overall quality of research; (4) Agent Laboratory significantly reduces research expenses, achieving an 84% decrease compared to previous autonomous research methods. We hope Agent Laboratory enables researchers to allocate more effort toward creative ideation rather than low-level coding and writing, ultimately accelerating scientific discovery.

Recent advances in large language models (LLMs) have enabled the development of AI agents that exhibit increasingly human-like behaviors, including planning, adaptation, and social dynamics across diverse, interactive, and open-ended scenarios. These behaviors are not solely the product of the internal architectures of the underlying models, but emerge from their integration into agentic systems operating within specific contexts, where environmental factors, social cues, and interaction feedbacks shape behavior over time. This evolution necessitates a new scientific perspective: AI Agent Behavioral Science. Rather than focusing only on internal mechanisms, this perspective emphasizes the systematic observation of behavior, design of interventions to test hypotheses, and theory-guided interpretation of how AI agents act, adapt, and interact over time. We systematize a growing body of research across individual agent, multi-agent, and human-agent interaction settings, and further demonstrate how this perspective informs responsible AI by treating fairness, safety, interpretability, accountability, and privacy as behavioral properties. By unifying recent findings and laying out future directions, we position AI Agent Behavioral Science as a necessary complement to traditional model-centric approaches, providing essential tools for understanding, evaluating, and governing the real-world behavior of increasingly autonomous AI systems.

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We introduce Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), an active learning framework where large language models autonomously design, execute, and interpret atomistic simulations. In MASTER, a multimodal system translates natural language into density functional theory workflows, while higher-level reasoning agents guide discovery through a hierarchy of strategies, including a single agent baseline and three multi-agent approaches: peer review, triage-ranking, and triage-forms. Across two chemical applications, CO adsorption on Cu-surface transition metal (M) adatoms and on M-N-C catalysts, reasoning-driven exploration reduces required atomistic simulations by up to 90% relative to trial-and-error selection. Reasoning trajectories reveal chemically grounded decisions that cannot be explained by stochastic sampling or semantic bias. Altogether, multi-agent collaboration accelerates materials discovery and marks a new paradigm for autonomous scientific exploration.

LLM-based agents have shown increasing potential in automating scientific discovery. Given an optimizable metric and an execution environment, they can propose, validate, and iterate scientific solutions, and have produced results that outperform human-designed approaches. As model capabilities continue to improve, we argue that the bottleneck for autonomous scientific discovery is shifting from prescribing agent workflows to designing agent environments: the resources, constraints, and interfaces that shape agent behavior. We frame this as environment engineering: building environments that amplify productive behaviors, such as open-ended exploration, systematic artifact management, and inter-agent collaboration, while suppressing harmful behaviors, such as reward hacking and high-friction human oversight. We present EurekAgent, an environment-engineered agent system for metric-driven autonomous scientific discovery. EurekAgent engineers the environment along four dimensions: permissions engineering for bounded agent execution and isolated evaluation; artifact engineering for filesystem and Git-based collaboration; budget engineering for budget-aware exploration; and human-in-the-loop engineering for easy human supervision and intervention. EurekAgent sets new state-of-the-art results on multiple mathematics, kernel engineering, and machine learning tasks, including new state-of-the-art 26-circle packing results discovered with less than $11 in total API cost. We open-source our code and results, and call for environment engineering as a core research direction for developing reliable autonomous research agents.

Multi-agent systems have emerged as a powerful paradigm for automating scientific discovery. To differentiate agent behavior in the multi-agent system, current frameworks typically assign generic role-based personas such as ''reviewer'' or ''writer'' or rely on coarse grained keyword-based personas. While functional, this approach oversimplifies how human scientists operate, whose contributions are shaped by their unique research trajectories. In response, we propose INDIBATOR, a framework for molecular discovery that grounds agents in individualized scientist profiles constructed from two modalities: publication history for literature-derived knowledge and molecular history for structural priors. These agents engage in multi-turn debate through proposal, critique, and voting phases. Our evaluation demonstrates that these fine-grained individuality-grounded agents consistently outperform systems relying on coarse-grained personas, achieving competitive or state-of-the-art performance. These results validate that capturing the ``scientific DNA'' of individual agents is essential for high-quality discovery.

Progress in scientific discovery is rarely the result of a single "Eureka" moment, but is rather the product of hundreds of scientists incrementally working together toward a common goal. While existing agent workflows are capable of producing research autonomously, they do so in isolation, without the ability to continuously improve upon prior research results. To address these challenges, we introduce AgentRxiv-a framework that lets LLM agent laboratories upload and retrieve reports from a shared preprint server in order to collaborate, share insights, and iteratively build on each other's research. We task agent laboratories to develop new reasoning and prompting techniques and find that agents with access to their prior research achieve higher performance improvements compared to agents operating in isolation (11.4% relative improvement over baseline on MATH-500). We find that the best performing strategy generalizes to benchmarks in other domains (improving on average by 3.3%). Multiple agent laboratories sharing research through AgentRxiv are able to work together towards a common goal, progressing more rapidly than isolated laboratories, achieving higher overall accuracy (13.7% relative improvement over baseline on MATH-500). These findings suggest that autonomous agents may play a role in designing future AI systems alongside humans. We hope that AgentRxiv allows agents to collaborate toward research goals and enables researchers to accelerate discovery.

We define Agency as the emergent capacity of AI systems to function as autonomous agents actively discovering problems, formulating hypotheses, and executing solutions through self-directed engagement with environments and tools. This fundamental capability marks the dawn of the Age of AI Agency, driven by a critical industry shift: the urgent need for AI systems that don't just think, but work. While current AI excels at reasoning and generating responses, industries demand autonomous agents that can execute tasks, operate tools, and drive real-world outcomes. As agentic intelligence becomes the defining characteristic separating cognitive systems from productive workers, efficiently cultivating machine autonomy becomes paramount. Current approaches assume that more data yields better agency, following traditional scaling laws from language modeling. We fundamentally challenge this paradigm. LIMI (Less Is More for Intelligent Agency) demonstrates that agency follows radically different development principles. Through strategic focus on collaborative software development and scientific research workflows, we show that sophisticated agentic intelligence can emerge from minimal but strategically curated demonstrations of autonomous behavior. Using only 78 carefully designed training samples, LIMI achieves 73.5% on comprehensive agency benchmarks, dramatically outperforming state-of-the-art models: Kimi-K2-Instruct (24.1%), DeepSeek-V3.1 (11.9%), Qwen3-235B-A22B-Instruct (27.5%), and GLM-4.5 (45.1%). Most strikingly, LIMI demonstrates 53.7% improvement over models trained on 10,000 samples-achieving superior agentic intelligence with 128 times fewer samples. Our findings establish the Agency Efficiency Principle: machine autonomy emerges not from data abundance but from strategic curation of high-quality agentic demonstrations.

Data-driven scientific discovery requires the iterative integration of scientific domain knowledge, statistical expertise, and an understanding of data semantics to make nuanced analytical decisions, e.g., about which variables, transformations, and statistical models to consider. LM-based agents equipped with planning, memory, and code execution capabilities have the potential to support data-driven science. However, evaluating agents on such open-ended tasks is challenging due to multiple valid approaches, partially correct steps, and different ways to express the same decisions. To address these challenges, we present BLADE, a benchmark to automatically evaluate agents' multifaceted approaches to open-ended research questions. BLADE consists of 12 datasets and research questions drawn from existing scientific literature, with ground truth collected from independent analyses by expert data scientists and researchers. To automatically evaluate agent responses, we developed corresponding computational methods to match different representations of analyses to this ground truth. Though language models possess considerable world knowledge, our evaluation shows that they are often limited to basic analyses. However, agents capable of interacting with the underlying data demonstrate improved, but still non-optimal, diversity in their analytical decision making. Our work enables the evaluation of agents for data-driven science and provides researchers deeper insights into agents' analysis approaches.

Scientific discovery is poised for rapid advancement through advanced robotics and artificial intelligence. Current scientific practices face substantial limitations as manual experimentation remains time-consuming and resource-intensive, while multidisciplinary research demands knowledge integration beyond individual researchers' expertise boundaries. Here, we envision an autonomous generalist scientist (AGS) concept combines agentic AI and embodied robotics to automate the entire research lifecycle. This system could dynamically interact with both physical and virtual environments while facilitating the integration of knowledge across diverse scientific disciplines. By deploying these technologies throughout every research stage -- spanning literature review, hypothesis generation, experimentation, and manuscript writing -- and incorporating internal reflection alongside external feedback, this system aims to significantly reduce the time and resources needed for scientific discovery. Building on the evolution from virtual AI scientists to versatile generalist AI-based robot scientists, AGS promises groundbreaking potential. As these autonomous systems become increasingly integrated into the research process, we hypothesize that scientific discovery might adhere to new scaling laws, potentially shaped by the number and capabilities of these autonomous systems, offering novel perspectives on how knowledge is generated and evolves. The adaptability of embodied robots to extreme environments, paired with the flywheel effect of accumulating scientific knowledge, holds the promise of continually pushing beyond both physical and intellectual frontiers.

In social sciences, researchers often face challenges when conducting large-scale experiments, particularly due to the simulations' complexity and the lack of technical expertise required to develop such frameworks. Agent-Based Modeling (ABM) is a computational approach that simulates agents' actions and interactions to evaluate how their behaviors influence the outcomes. However, the traditional implementation of ABM can be demanding and complex. Generative Agent-Based Modeling (GABM) offers a solution by enabling scholars to create simulations where AI-driven agents can generate complex behaviors based on underlying rules and interactions. This paper introduces a framework for designing reliable experiments using GABM, making sophisticated simulation techniques more accessible to researchers across various fields. We provide a step-by-step guide for selecting appropriate tools, designing the model, establishing experimentation protocols, and validating results.

Rapid development of artificial intelligence has drastically accelerated the development of scientific discovery. Trained with large-scale observation data, deep neural networks extract the underlying patterns in an end-to-end manner and assist human researchers with highly-precised predictions in unseen scenarios. The recent rise of Large Language Models (LLMs) and the empowered autonomous agents enable scientists to gain help through interaction in different stages of their research, including but not limited to literature review, research ideation, idea implementation, and academic writing. However, AI researchers instantiated by foundation model empowered agents with full-process autonomy are still in their infancy. In this paper, we study AI-Generated Science (AIGS), where agents independently and autonomously complete the entire research process and discover scientific laws. By revisiting the definition of scientific research, we argue that falsification is the essence of both human research process and the design of an AIGS system. Through the lens of falsification, prior systems attempting towards AI-Generated Science either lack the part in their design, or rely heavily on existing verification engines that narrow the use in specialized domains. In this work, we propose Baby-AIGS as a baby-step demonstration of a full-process AIGS system, which is a multi-agent system with agents in roles representing key research process. By introducing FalsificationAgent, which identify and then verify possible scientific discoveries, we empower the system with explicit falsification. Experiments on three tasks preliminarily show that Baby-AIGS could produce meaningful scientific discoveries, though not on par with experienced human researchers. Finally, we discuss on the limitations of current Baby-AIGS, actionable insights, and related ethical issues in detail.

Generative AI is reshaping knowledge work, yet existing research focuses predominantly on software engineering and the natural sciences, with limited methodological exploration for the humanities and social sciences. Positioned as a "methodological experiment," this study proposes an AI Agent-based collaborative research workflow (Agentic Workflow) for humanities and social science research. Taiwan's Claude.ai usage data (N = 7,729 conversations, November 2025) from the Anthropic Economic Index (AEI) serves as the empirical vehicle for validating the feasibility of this methodology. This study operates on two levels: the primary level is the design and validation of a methodological framework - a seven-stage modular workflow grounded in three principles: task modularization, human-AI division of labor, and verifiability, with each stage delineating clear roles for human researchers (research judgment and ethical decisions) and AI Agents (information retrieval and text generation); the secondary level is the empirical analysis of AEI Taiwan data - serving as an operational demonstration of the workflow's application to secondary data research, showcasing both the process and output quality (see Appendix A). This study contributes by proposing a replicable AI collaboration framework for humanities and social science researchers, and identifying three operational modes of human-AI collaboration - direct execution, iterative refinement, and human-led - through reflexive documentation of the operational process. This taxonomy reveals the irreplaceability of human judgment in research question formulation, theoretical interpretation, contextualized reasoning, and ethical reflection. Limitations including single-platform data, cross-sectional design, and AI reliability risks are acknowledged.

Deep research agents are Large Language Model (LLM)-based systems designed for autonomous, multi-step scientific reasoning, and they hold immense potential for accelerating research in the physical sciences. However, comprehensive and in-depth evaluations of their capabilities within this domain remain lacking. To address this gap, we introduce PhySciBench, a benchmark highly relevant to physical science research, comprising 200 expert-curated questions, balanced between physics and chemistry, across six task categories that reflect real-world scientific workflows. Evaluations of state-of-the-art models and agent systems on PhySciBench reveal limited performance; even the strongest baseline, Gemini Deep Research, achieves an accuracy of only 33.5%. Analysis of failure cases identifies three recurrent deficiencies: fragility in extended reasoning chains, limited knowledge transfer across steps, and a lack of physics-grounded self-verification. Motivated by these findings, we develop DelveAgent, a modular multi-agent framework equipped with an adaptive planning loop, dual-granularity memory, and a hierarchical physics-grounded reflection mechanism. Across four scientific benchmarks, DelveAgent improves accuracy by up to 7.5 percentage points while reducing inference costs to approximately one-third of the strongest baseline. These results establish the significance of PhySciBench as a critical benchmark for evaluating AI systems in the physical sciences and demonstrate that architectural specialization can effectively enhance the reliability of autonomous scientific research.

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based scientific agents that automate critical tasks, ranging from hypothesis generation and experiment design to data analysis and simulation. Unlike general-purpose LLMs, these specialized agents integrate domain-specific knowledge, advanced tool sets, and robust validation mechanisms, enabling them to handle complex data types, ensure reproducibility, and drive scientific breakthroughs. This survey provides a focused review of the architectures, design, benchmarks, applications, and ethical considerations surrounding LLM-based scientific agents. We highlight why they differ from general agents and the ways in which they advance research across various scientific fields. By examining their development and challenges, this survey offers a comprehensive roadmap for researchers and practitioners to harness these agents for more efficient, reliable, and ethically sound scientific discovery.

Frontier scientific reasoning is rapidly emerging as a key foundation for advancing AI agents in automated scientific discovery. Deep research agents offer a promising approach to this challenge. These models develop robust problem-solving capabilities through post-training on information-seeking tasks, which are typically curated via knowledge graph construction or iterative web browsing. However, these strategies face inherent limitations in frontier science, where domain-specific knowledge is scattered across sparse and heterogeneous academic sources, and problem solving requires sophisticated computation and reasoning far beyond factual recall. To bridge this gap, we introduce SciResearcher, a fully automated agentic framework for frontier-science data construction. SciResearcher synthesizes diverse conceptual and computational tasks grounded in academic evidence, while eliciting information acquisition, tool-integrated reasoning, and long-horizon capabilities. Leveraging the curated data for supervised fine-tuning and agentic reinforcement learning, we develop SciResearcher-8B, an agent foundation model that achieves 19.46% on the HLE-Bio/Chem-Gold benchmark, establishing a new state of the art at its parameter scale and surpassing several larger proprietary agents. It further achieves 13-15% absolute gains on SuperGPQA-Hard-Biology and TRQA-Literature benchmarks. Overall, SciResearcher introduces a new paradigm for automated data construction for frontier scientific reasoning and offers a scalable path toward future scientific agents.

While AI agents show potential in scientific ideation, most existing frameworks rely on single-agent refinement, limiting creativity due to bounded knowledge and perspective. Inspired by real-world research dynamics, this paper investigates whether structured multi-agent discussions can surpass solitary ideation. We propose a cooperative multi-agent framework for generating research proposals and systematically compare configurations including group size, leaderled versus leaderless structures, and team compositions varying in interdisciplinarity and seniority. To assess idea quality, we employ a comprehensive protocol with agent-based scoring and human review across dimensions such as novelty, strategic vision, and integration depth. Our results show that multi-agent discussions substantially outperform solitary baselines. A designated leader acts as a catalyst, transforming discussion into more integrated and visionary proposals. Notably, we find that cognitive diversity is a primary driver of quality, yet expertise is a non-negotiable prerequisite, as teams lacking a foundation of senior knowledge fail to surpass even a single competent agent. These findings offer actionable insights for designing collaborative AI ideation systems and shed light on how team structure influences creative outcomes.

Intelligent agents powered by large language models (LLMs) have demonstrated substantial promise in autonomously conducting experiments and facilitating scientific discoveries across various disciplines. While their capabilities are promising, they also introduce novel vulnerabilities that demand careful consideration for safety. However, there exists a notable gap in the literature, as there has been no comprehensive exploration of these vulnerabilities. This position paper fills this gap by conducting a thorough examination of vulnerabilities in LLM-based agents within scientific domains, shedding light on potential risks associated with their misuse and emphasizing the need for safety measures. We begin by providing a comprehensive overview of the potential risks inherent to scientific LLM agents, taking into account user intent, the specific scientific domain, and their potential impact on the external environment. Then, we delve into the origins of these vulnerabilities and provide a scoping review of the limited existing works. Based on our analysis, we propose a triadic framework involving human regulation, agent alignment, and an understanding of environmental feedback (agent regulation) to mitigate these identified risks. Furthermore, we highlight the limitations and challenges associated with safeguarding scientific agents and advocate for the development of improved models, robust benchmarks, and comprehensive regulations to address these issues effectively.

The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that cannot adapt to intermediate findings, and inadequate context management that hinders long-horizon research. We present freephdlabor, an open-source multiagent framework featuring fully dynamic workflows determined by real-time agent reasoning and a \textit{modular architecture} enabling seamless customization -- users can modify, add, or remove agents to address domain-specific requirements. The framework provides comprehensive infrastructure including automatic context compaction, workspace-based communication to prevent information degradation, memory persistence across sessions, and non-blocking human intervention mechanisms. These features collectively transform automated research from isolated, single-run attempts into continual research programs that build systematically on prior explorations and incorporate human feedback. By providing both the architectural principles and practical implementation for building customizable co-scientist systems, this work aims to facilitate broader adoption of automated research across scientific domains, enabling practitioners to deploy interactive multiagent systems that autonomously conduct end-to-end research -- from ideation through experimentation to publication-ready manuscripts.

Discovering scaling laws for predicting model performance at scale is a fundamental and open-ended challenge, mostly reliant on slow, case specific human experimentation. To investigate the potential for LLMs to automate this process, we collect over 5,000 experiments from existing literature and curate seven diverse scaling law discovery tasks. While existing agents struggle to produce accurate law formulas, this paper introduces SLDAgent, an evolution-based agent that co-optimize the scaling law model and the parameters, enabling it to autonomously explore complex relationships between variables. For the first time, we demonstrates that SLDAgent can automatically discover laws that exhibit consistently more accurate extrapolation than their established, human-derived counterparts across all tasks. Through comprehensive analysis, we elucidate why these discovered laws are superior and verify their practical utility in both pretraining and finetuning applications. This work establishes a new paradigm for agentic scientific discovery, showing that AI systems can understand their own scaling behavior, and can contribute novel and practical knowledge back to the research community.

With the rapid development of Large Language Models (LLMs), AI agents have demonstrated increasing proficiency in scientific tasks, ranging from hypothesis generation and experimental design to manuscript writing. Such agent systems are commonly referred to as "AI Scientists." However, existing AI Scientists predominantly formulate scientific discovery as a standalone search or optimization problem, overlooking the fact that scientific research is inherently a social and collaborative endeavor. Real-world science relies on a complex scientific infrastructure composed of collaborative mechanisms, contribution attribution, peer review, and structured scientific knowledge networks. Due to the lack of modeling for these critical dimensions, current systems struggle to establish a genuine research ecosystem or interact deeply with the human scientific community. To bridge this gap, we introduce OmniScientist, a framework that explicitly encodes the underlying mechanisms of human research into the AI scientific workflow. OmniScientist not only achieves end-to-end automation across data foundation, literature review, research ideation, experiment automation, scientific writing, and peer review, but also provides comprehensive infrastructural support by simulating the human scientific system, comprising: (1) a structured knowledge system built upon citation networks and conceptual correlations; (2) a collaborative research protocol (OSP), which enables seamless multi-agent collaboration and human researcher participation; and (3) an open evaluation platform (ScienceArena) based on blind pairwise user voting and Elo rankings. This infrastructure empowers agents to not only comprehend and leverage human knowledge systems but also to collaborate and co-evolve, fostering a sustainable and scalable innovation ecosystem.

Large language model (LLM)-based systems are increasingly deployed to conduct scientific research autonomously, yet whether their reasoning adheres to the epistemic norms that make scientific inquiry self-correcting is poorly understood. Here, we evaluate LLM-based scientific agents across eight domains, spanning workflow execution to hypothesis-driven inquiry, through more than 25,000 agent runs and two complementary lenses: (i) a systematic performance analysis that decomposes the contributions of the base model and the agent scaffold, and (ii) a behavioral analysis of the epistemological structure of agent reasoning. We observe that the base model is the primary determinant of both performance and behavior, accounting for 41.4% of explained variance versus 1.5% for the scaffold. Across all configurations, evidence is ignored in 68% of traces, refutation-driven belief revision occurs in 26%, and convergent multi-test evidence is rare. The same reasoning pattern appears whether the agent executes a computational workflow or conducts hypothesis-driven inquiry. They persist even when agents receive near-complete successful reasoning trajectories as context, and the resulting unreliability compounds across repeated trials in epistemically demanding domains. Thus, current LLM-based agents execute scientific workflows but do not exhibit the epistemic patterns that characterize scientific reasoning. Outcome-based evaluation cannot detect these failures, and scaffold engineering alone cannot repair them. Until reasoning itself becomes a training target, the scientific knowledge produced by such agents cannot be justified by the process that generated it.

Scientific Machine Learning (SciML) integrates data-driven inference with physical modeling to solve complex problems in science and engineering. However, the design of SciML architectures, loss formulations, and training strategies remains an expert-driven research process, requiring extensive experimentation and problem-specific insights. Here we introduce AgenticSciML, a collaborative multi-agent system in which over 10 specialized AI agents collaborate to propose, critique, and refine SciML solutions through structured reasoning and iterative evolution. The framework integrates structured debate, retrieval-augmented method memory, and ensemble-guided evolutionary search, enabling the agents to generate and assess new hypotheses about architectures and optimization procedures. Across physics-informed learning and operator learning tasks, the framework discovers solution methods that outperform single-agent and human-designed baselines by up to four orders of magnitude in error reduction. The agents produce novel strategies -- including adaptive mixture-of-expert architectures, decomposition-based PINNs, and physics-informed operator learning models -- that do not appear explicitly in the curated knowledge base. These results show that collaborative reasoning among AI agents can yield emergent methodological innovation, suggesting a path toward scalable, transparent, and autonomous discovery in scientific computing.

Large language models and autonomous AI agents have evolved rapidly, resulting in a diverse array of evaluation benchmarks, frameworks, and collaboration protocols. However, the landscape remains fragmented and lacks a unified taxonomy or comprehensive survey. Therefore, we present a side-by-side comparison of benchmarks developed between 2019 and 2025 that evaluate these models and agents across multiple domains. In addition, we propose a taxonomy of approximately 60 benchmarks that cover general and academic knowledge reasoning, mathematical problem-solving, code generation and software engineering, factual grounding and retrieval, domain-specific evaluations, multimodal and embodied tasks, task orchestration, and interactive assessments. Furthermore, we review AI-agent frameworks introduced between 2023 and 2025 that integrate large language models with modular toolkits to enable autonomous decision-making and multi-step reasoning. Moreover, we present real-world applications of autonomous AI agents in materials science, biomedical research, academic ideation, software engineering, synthetic data generation, chemical reasoning, mathematical problem-solving, geographic information systems, multimedia, healthcare, and finance. We then survey key agent-to-agent collaboration protocols, namely the Agent Communication Protocol (ACP), the Model Context Protocol (MCP), and the Agent-to-Agent Protocol (A2A). Finally, we discuss recommendations for future research, focusing on advanced reasoning strategies, failure modes in multi-agent LLM systems, automated scientific discovery, dynamic tool integration via reinforcement learning, integrated search capabilities, and security vulnerabilities in agent protocols.

The rapid progress of Large Language Models (LLMs) has given rise to a new category of autonomous AI systems, referred to as Deep Research (DR) agents. These agents are designed to tackle complex, multi-turn informational research tasks by leveraging a combination of dynamic reasoning, adaptive long-horizon planning, multi-hop information retrieval, iterative tool use, and the generation of structured analytical reports. In this paper, we conduct a detailed analysis of the foundational technologies and architectural components that constitute Deep Research agents. We begin by reviewing information acquisition strategies, contrasting API-based retrieval methods with browser-based exploration. We then examine modular tool-use frameworks, including code execution, multimodal input processing, and the integration of Model Context Protocols (MCPs) to support extensibility and ecosystem development. To systematize existing approaches, we propose a taxonomy that differentiates between static and dynamic workflows, and we classify agent architectures based on planning strategies and agent composition, including single-agent and multi-agent configurations. We also provide a critical evaluation of current benchmarks, highlighting key limitations such as restricted access to external knowledge, sequential execution inefficiencies, and misalignment between evaluation metrics and the practical objectives of DR agents. Finally, we outline open challenges and promising directions for future research. A curated and continuously updated repository of DR agent research is available at: {https://github.com/ai-agents-2030/awesome-deep-research-agent}.

Designing a generalist scientific agent capable of performing tasks in laboratory settings to assist researchers has become a key goal in recent Artificial Intelligence (AI) research. Unlike everyday tasks, scientific tasks are inherently more delicate and complex, requiring agents to possess a higher level of reasoning ability, structured and temporal understanding of their environment, and a strong emphasis on safety. Existing approaches often fail to address these multifaceted requirements. To tackle these challenges, we present DAVIS. Unlike traditional retrieval-augmented generation (RAG) approaches, DAVIS incorporates structured and temporal memory, which enables model-based planning. Additionally, DAVIS implements an agentic, multi-turn retrieval system, similar to a human's inner monologue, allowing for a greater degree of reasoning over past experiences. DAVIS demonstrates substantially improved performance on the ScienceWorld benchmark comparing to previous approaches on 8 out of 9 elementary science subjects. In addition, DAVIS's World Model demonstrates competitive performance on the famous HotpotQA and MusiqueQA dataset for multi-hop question answering. To the best of our knowledge, DAVIS is the first RAG agent to employ an interactive retrieval method in a RAG pipeline.

The convergence of large language models and agents is catalyzing a new era of scientific discovery: Agentic Science. While the scientific method is inherently iterative, existing agent frameworks are predominantly static, narrowly scoped, and lack the capacity to learn from trial and error. To bridge this gap, we present EvoMaster, a foundational evolving agent framework engineered specifically for Agentic Science at Scale. Driven by the core principle of continuous self-evolution, EvoMaster empowers agents to iteratively refine hypotheses, self-critique, and progressively accumulate knowledge across experimental cycles, faithfully mirroring human scientific inquiry. Crucially, as a domain-agnostic base harness, EvoMaster is exceptionally easy to scale up -- enabling developers to build and deploy highly capable, self-evolving scientific agents for arbitrary disciplines in approximately 100 lines of code. Built upon EvoMaster, we incubated the SciMaster ecosystem across domains such as machine learning, physics, and general science. Evaluations on four authoritative benchmarks (Humanity's Last Exam, MLE-Bench Lite, BrowseComp, and FrontierScience) demonstrate that EvoMaster achieves state-of-the-art scores of 41.1%, 75.8%, 73.3%, and 53.3%, respectively. It comprehensively outperforms the general-purpose baseline OpenClaw with relative improvements ranging from +159% to +316%, robustly validating its efficacy and generality as the premier foundational framework for the next generation of autonomous scientific discovery. EvoMaster is available at https://github.com/sjtu-sai-agents/EvoMaster.

This study critically distinguishes between AI Agents and Agentic AI, offering a structured conceptual taxonomy, application mapping, and challenge analysis to clarify their divergent design philosophies and capabilities. We begin by outlining the search strategy and foundational definitions, characterizing AI Agents as modular systems driven by Large Language Models (LLMs) and Large Image Models (LIMs) for narrow, task-specific automation. Generative AI is positioned as a precursor, with AI Agents advancing through tool integration, prompt engineering, and reasoning enhancements. In contrast, Agentic AI systems represent a paradigmatic shift marked by multi-agent collaboration, dynamic task decomposition, persistent memory, and orchestrated autonomy. Through a sequential evaluation of architectural evolution, operational mechanisms, interaction styles, and autonomy levels, we present a comparative analysis across both paradigms. Application domains such as customer support, scheduling, and data summarization are contrasted with Agentic AI deployments in research automation, robotic coordination, and medical decision support. We further examine unique challenges in each paradigm including hallucination, brittleness, emergent behavior, and coordination failure and propose targeted solutions such as ReAct loops, RAG, orchestration layers, and causal modeling. This work aims to provide a definitive roadmap for developing robust, scalable, and explainable AI agent and Agentic AI-driven systems. >AI Agents, Agent-driven, Vision-Language-Models, Agentic AI Decision Support System, Agentic-AI Applications

Building agents, systems that perceive and act upon their environment with a degree of autonomy, has long been a focus of AI research. This pursuit has recently become vastly more practical with the emergence of large language models (LLMs) capable of using natural language to integrate information, follow instructions, and perform forms of "reasoning" and planning across a wide range of tasks. With its multimodal data streams and orchestrated workflows spanning multiple systems, radiology is uniquely suited to benefit from agents that can adapt to context and automate repetitive yet complex tasks. In radiology, LLMs and their multimodal variants have already demonstrated promising performance for individual tasks such as information extraction and report summarization. However, using LLMs in isolation underutilizes their potential to support complex, multi-step workflows where decisions depend on evolving context from multiple information sources. Equipping LLMs with external tools and feedback mechanisms enables them to drive systems that exhibit a spectrum of autonomy, ranging from semi-automated workflows to more adaptive agents capable of managing complex processes. This review examines the design of such LLM-driven agentic systems, highlights key applications, discusses evaluation methods for planning and tool use, and outlines challenges such as error cascades, tool-use efficiency, and health IT integration.

Artificial intelligence systems for scientific discovery have demonstrated remarkable potential, yet existing approaches remain largely proprietary and operate in batch-processing modes requiring hours per research cycle, precluding real-time researcher guidance. This paper introduces Deep Research, a multi-agent system enabling interactive scientific investigation with turnaround times measured in minutes. The architecture comprises specialized agents for planning, data analysis, literature search, and novelty detection, unified through a persistent world state that maintains context across iterative research cycles. Two operational modes support different workflows: semi-autonomous mode with selective human checkpoints, and fully autonomous mode for extended investigations. Evaluation on the BixBench computational biology benchmark demonstrated state-of-the-art performance, achieving 48.8% accuracy on open response and 64.4% on multiple-choice evaluation, exceeding existing baselines by 14 to 26 percentage points. Analysis of architectural constraints, including open access literature limitations and challenges inherent to automated novelty assessment, informs practical deployment considerations for AI-assisted scientific workflows.

Large Language Models (LLMs) have extended their impact beyond Natural Language Processing, substantially fostering the development of interdisciplinary research. Recently, various LLM-based agents have been developed to assist scientific discovery progress across multiple aspects and domains. Among these, computer-using agents, capable of interacting with operating systems as humans do, are paving the way to automated scientific problem-solving and addressing routines in researchers' workflows. Recognizing the transformative potential of these agents, we introduce ScienceBoard, which encompasses two complementary contributions: (i) a realistic, multi-domain environment featuring dynamic and visually rich scientific workflows with integrated professional software, where agents can autonomously interact via different interfaces to accelerate complex research tasks and experiments; and (ii) a challenging benchmark of 169 high-quality, rigorously validated real-world tasks curated by humans, spanning scientific-discovery workflows in domains such as biochemistry, astronomy, and geoinformatics. Extensive evaluations of agents with state-of-the-art backbones (e.g., GPT-4o, Claude 3.7, UI-TARS) show that, despite some promising results, they still fall short of reliably assisting scientists in complex workflows, achieving only a 15% overall success rate. In-depth analysis further provides valuable insights for addressing current agent limitations and more effective design principles, paving the way to build more capable agents for scientific discovery. Our code, environment, and benchmark are at https://qiushisun.github.io/ScienceBoard-Home/.

MoltBook is a large-scale multi-agent coordination environment where over 770,000 autonomous LLM agents interact without human participation, offering the first opportunity we are aware of to observe emergent multi-agent coordination dynamics at this population scale. We introduce Molt Dynamics: the emergent agent coordination behaviors, inter-agent communication dynamics, and role specialization patterns arising when autonomous agents operate as decentralized decision-makers in an unconstrained multi-agent environment. Through longitudinal observation of 90,704 active agents over three weeks, we characterize three aspects. First, spontaneous role specialization: network-based clustering reveals six structural roles (silhouette 0.91), though the result primarily reflects core-periphery organization -- 93.5\% of agents occupy a homogeneous peripheral cluster, with meaningful differentiation confined to the active minority. Second, decentralized information dissemination: cascade analysis of 10,323 inter-agent propagation events reveals power-law distributed cascade sizes (α= 2.57 pm 0.02) and saturating adoption dynamics where adoption probability shows diminishing returns with repeated exposures (Cox hazard ratio 0.53, concordance 0.78). Third, distributed cooperative task resolution: 164 multi-agent collaborative events show detectable coordination patterns, but success rates are low (6.7\%, p = 0.057) and cooperative outcomes are significantly worse than a matched single-agent baseline (Cohen's d = -0.88), indicating emergent cooperative behavior is nascent. These findings establish an empirical baseline for coordination dynamics in decentralized autonomous agent systems, with implications for multi-agent system design, agent communication protocol engineering, and AI safety.

With the advancement of large language models (LLMs) in their knowledge base and reasoning capabilities, their interactive modalities have evolved from pure text to multimodality and further to agentic tool use. Consequently, their applications have broadened from question answering to AI assistants and now to general-purpose agents. Deep research (DR) represents a prototypical vertical application for general-purpose agents, which represents an ideal approach for intelligent information processing and assisting humans in discovering and solving problems, with the goal of reaching or even surpassing the level of top human scientists. This paper provides a deep research of deep research. We articulate a clear and precise definition of deep research and unify perspectives from industry's deep research and academia's AI for Science (AI4S) within a developmental framework. We position LLMs and Stable Diffusion as the twin pillars of generative AI, and lay out a roadmap evolving from the Transformer to agents. We examine the progress of AI4S across various disciplines. We identify the predominant paradigms of human-AI interaction and prevailing system architectures, and discuss the major challenges and fundamental research issues that remain. AI supports scientific innovation, and science also can contribute to AI growth (Science for AI, S4AI). We hope this paper can help bridge the gap between the AI and AI4S communities.

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to scientific discovery. Despite the significant promise of LLM-based scientific agents, no benchmarks systematically test LLM's ability to propose scientific models, collect experimental data, and revise them in light of new data. We introduce BoxingGym, a benchmark with 10 environments for systematically evaluating both experimental design (e.g. collecting data to test a scientific theory) and model discovery (e.g. proposing and revising scientific theories). To enable tractable and quantitative evaluation, we implement each environment as a generative probabilistic model with which a scientific agent can run interactive experiments. These probabilistic models are drawn from various real-world scientific domains ranging from psychology to ecology. To quantitatively evaluate a scientific agent's ability to collect informative experimental data, we compute the expected information gain (EIG), an information-theoretic quantity which measures how much an experiment reduces uncertainty about the parameters of a generative model. A good scientific theory is a concise and predictive explanation. Therefore, to quantitatively evaluate model discovery, we ask a scientific agent to explain their model and then assess whether this explanation enables another scientific agent to make reliable predictions about this environment. In addition to this explanation-based evaluation, we compute standard model evaluation metrics such as prediction errors. We find that current LLMs, such as GPT-4o, struggle with both experimental design and model discovery. We find that augmenting the LLM-based agent with an explicit statistical model does not reliably improve these results.

We introduce the STATION, an open-world multi-agent environment that models a miniature scientific ecosystem. Leveraging their extended context windows, agents in the Station can engage in long scientific journeys that include reading papers from peers, formulating hypotheses, submitting code, performing analyses, and publishing results. Importantly, there is no centralized system coordinating their activities - agents are free to choose their own actions and develop their own narratives within the Station. Experiments demonstrate that AI agents in the Station achieve new state-of-the-art performance on a wide range of benchmarks, spanning from mathematics to computational biology to machine learning, notably surpassing AlphaEvolve in circle packing. A rich tapestry of narratives emerges as agents pursue independent research, interact with peers, and build upon a cumulative history. From these emergent narratives, novel methods arise organically, such as a new density-adaptive algorithm for scRNA-seq batch integration. The Station marks a first step towards autonomous scientific discovery driven by emergent behavior in an open-world environment, representing a new paradigm that moves beyond rigid optimization.

Many of society's most pressing challenges, from pandemic response to supply chain disruptions to climate adaptation, emerge from the collective behavior of millions of autonomous agents making decisions over time. Large Population Models (LPMs) offer an approach to understand these complex systems by simulating entire populations with realistic behaviors and interactions at unprecedented scale. LPMs extend traditional modeling approaches through three key innovations: computational methods that efficiently simulate millions of agents simultaneously, mathematical frameworks that learn from diverse real-world data streams, and privacy-preserving communication protocols that bridge virtual and physical environments. This allows researchers to observe how agent behavior aggregates into system-level outcomes and test interventions before real-world implementation. While current AI advances primarily focus on creating "digital humans" with sophisticated individual capabilities, LPMs develop "digital societies" where the richness of interactions reveals emergent phenomena. By bridging individual agent behavior and population-scale dynamics, LPMs offer a complementary path in AI research illuminating collective intelligence and providing testing grounds for policies and social innovations before real-world deployment. We discuss the technical foundations and some open problems here. LPMs are implemented by the AgentTorch framework (github.com/AgentTorch/AgentTorch)

Recent advancements in large foundation models have remarkably enhanced our understanding of sensory information in open-world environments. In leveraging the power of foundation models, it is crucial for AI research to pivot away from excessive reductionism and toward an emphasis on systems that function as cohesive wholes. Specifically, we emphasize developing Agent AI -- an embodied system that integrates large foundation models into agent actions. The emerging field of Agent AI spans a wide range of existing embodied and agent-based multimodal interactions, including robotics, gaming, and healthcare systems, etc. In this paper, we propose a novel large action model to achieve embodied intelligent behavior, the Agent Foundation Model. On top of this idea, we discuss how agent AI exhibits remarkable capabilities across a variety of domains and tasks, challenging our understanding of learning and cognition. Furthermore, we discuss the potential of Agent AI from an interdisciplinary perspective, underscoring AI cognition and consciousness within scientific discourse. We believe that those discussions serve as a basis for future research directions and encourage broader societal engagement.

Advances in LLMs have produced agents with knowledge and operational capabilities comparable to human scientists, suggesting potential to assist, accelerate, and automate research. However, existing studies mainly evaluate such systems on well-defined benchmarks or general tasks like literature retrieval, limiting their end-to-end problem-solving ability in open scientific scenarios. This is particularly true in physics, which is abstract, mathematically intensive, and requires integrating analytical reasoning with code-based computation. To address this, we propose PhysMaster, an LLM-based agent functioning as an autonomous theoretical and computational physicist. PhysMaster couples absract reasoning with numerical computation and leverages LANDAU, the Layered Academic Data Universe, which preserves retrieved literature, curated prior knowledge, and validated methodological traces, enhancing decision reliability and stability. It also employs an adaptive exploration strategy balancing efficiency and open-ended exploration, enabling robust performance in ultra-long-horizon tasks. We evaluate PhysMaster on problems from high-energy theory, condensed matter theory to astrophysics, including: (i) acceleration, compressing labor-intensive research from months to hours; (ii) automation, autonomously executing hypothesis-driven loops ; and (iii) autonomous discovery, independently exploring open problems.

Scientific discovery relies on scientists generating novel hypotheses that undergo rigorous experimental validation. To augment this process, we introduce an AI co-scientist, a multi-agent system built on Gemini 2.0. The AI co-scientist is intended to help uncover new, original knowledge and to formulate demonstrably novel research hypotheses and proposals, building upon prior evidence and aligned to scientist-provided research objectives and guidance. The system's design incorporates a generate, debate, and evolve approach to hypothesis generation, inspired by the scientific method and accelerated by scaling test-time compute. Key contributions include: (1) a multi-agent architecture with an asynchronous task execution framework for flexible compute scaling; (2) a tournament evolution process for self-improving hypotheses generation. Automated evaluations show continued benefits of test-time compute, improving hypothesis quality. While general purpose, we focus development and validation in three biomedical areas: drug repurposing, novel target discovery, and explaining mechanisms of bacterial evolution and anti-microbial resistance. For drug repurposing, the system proposes candidates with promising validation findings, including candidates for acute myeloid leukemia that show tumor inhibition in vitro at clinically applicable concentrations. For novel target discovery, the AI co-scientist proposed new epigenetic targets for liver fibrosis, validated by anti-fibrotic activity and liver cell regeneration in human hepatic organoids. Finally, the AI co-scientist recapitulated unpublished experimental results via a parallel in silico discovery of a novel gene transfer mechanism in bacterial evolution. These results, detailed in separate, co-timed reports, demonstrate the potential to augment biomedical and scientific discovery and usher an era of AI empowered scientists.

Agentic AI tools offer a promising path to automating software development bottlenecks in scientific research pipelines, particularly for stages that take domain experts days to months to build, where scientists care about correctness and robustness, not implementation details. We present an empirical study of general-purpose coding agents on a fly optogenetics data-to-discovery pipeline. We assess agents on tasks substantially larger than existing benchmarks, datasets orders of magnitude bigger, and evaluation criteria grounded in domain expert standards. We show that agents can solve several individual pipeline stages, suggesting stage-level automation is tractable. By analyzing agents' code iterations, we show that they struggle most when there is not a pre-defined criterion to iterate on, and they must instead use their scientific judgment to assess their current solution, a key open challenge. Mirroring scientific practice, they sometimes attempt visual inspection of intermediate outputs for self-evaluation, but largely fail to interpret what they see or act on it appropriately. Solving the end-to-end pipeline correctly requires stringing together successes across all pipeline stages, and this is beyond agents' current abilities. We identify challenges largely absent from existing benchmarks, including computational resource management and generalization to large held-out data collections. Finally, we distill principles for constructing scientific tasks and rigorous evaluation criteria for open-ended problems.

Fully automated self-driving laboratories are promising to enable high-throughput and large-scale scientific discovery by reducing repetitive labour. However, effective automation requires deep integration of laboratory knowledge, which is often unstructured, multimodal, and difficult to incorporate into current AI systems. This paper introduces the k-agents framework, designed to support experimentalists in organizing laboratory knowledge and automating experiments with agents. Our framework employs large language model-based agents to encapsulate laboratory knowledge including available laboratory operations and methods for analyzing experiment results. To automate experiments, we introduce execution agents that break multi-step experimental procedures into state machines, interact with other agents to execute each step and analyze the experiment results. The analyzed results are then utilized to drive state transitions, enabling closed-loop feedback control. To demonstrate its capabilities, we applied the agents to calibrate and operate a superconducting quantum processor, where they autonomously planned and executed experiments for hours, successfully producing and characterizing entangled quantum states at the level achieved by human scientists. Our knowledge-based agent system opens up new possibilities for managing laboratory knowledge and accelerating scientific discovery.

Recent advancements in multimodal large language models (MLLMs) and video agent systems have significantly improved general video understanding. However, when applied to scientific video understanding and educating, a domain that demands external professional knowledge integration and rigorous step-wise reasoning, existing approaches often struggle. To bridge this gap, we propose SciEducator, the first iterative self-evolving multi-agent system for scientific video comprehension and education. Rooted in the classical Deming Cycle from management science, our design reformulates its Plan-Do-Study-Act philosophy into a self-evolving reasoning and feedback mechanism, which facilitates the interpretation of intricate scientific activities in videos. Moreover, SciEducator can produce multimodal educational content tailored to specific scientific processes, including textual instructions, visual guides, audio narrations, and interactive references. To support evaluation, we construct SciVBench, a benchmark consisting of 500 expert-verified and literature-grounded science QA pairs across five categories, covering physical, chemical, and everyday phenomena. Extensive experiments demonstrate that SciEducator substantially outperforms leading closed-source MLLMs (e.g., Gemini, GPT-4o) and state-of-the-art video agents on the benchmark, establishing a new paradigm for the community.

LLM-based autonomous agents have demonstrated strong capabilities in reasoning, planning, and tool use, yet remain limited when tasks require sustained coordination across roles, tools, and environments. Multi-agent systems address this through structured collaboration among specialized agents, but tighter coordination also amplifies a less explored risk: errors can propagate across agents and interaction rounds, producing failures that are difficult to diagnose and rarely translate into structural self-improvement. Existing surveys cover individual agent capabilities, multi-agent collaboration, or agent self-evolution separately, leaving the causal dependencies among them unexamined. This survey provides a unified review organized around four causally linked stages, which we term the LIFE progression: Lay the capability foundation, Integrate agents through collaboration, Find faults through attribution, and Evolve through autonomous self-improvement. For each stage, we provide systematic taxonomies and formally characterize the dependencies between adjacent stages, revealing how each stage both depends on and constrains the next. Beyond synthesizing existing work, we identify open challenges at stage boundaries and propose a cross-stage research agenda for closed-loop multi-agent systems capable of continuously diagnosing failures, reorganizing structures, and refining agent behaviors, extending current coordination frameworks toward more self-organizing forms of collective intelligence. By bridging these previously fragmented research threads, this survey aims to offer both a systematic reference and a conceptual roadmap toward autonomous, self-improving multi-agent intelligence.

A multi-agent AI system (MAS) is composed of multiple autonomous agents that interact, exchange information, and make decisions based on internal generative models. Recent advances in large language models and tool-using agents have made MAS increasingly practical in areas like scientific discovery and collaborative automation. However, key questions remain: When are MAS more effective than single-agent systems? What new safety risks arise from agent interactions? And how should we evaluate their reliability and structure? This paper outlines a formal framework for analyzing MAS, focusing on two core aspects: effectiveness and safety. We explore whether MAS truly improve robustness, adaptability, and performance, or merely repackage known techniques like ensemble learning. We also study how inter-agent dynamics may amplify or suppress system vulnerabilities. While MAS are relatively new to the signal processing community, we envision them as a powerful abstraction that extends classical tools like distributed estimation and sensor fusion to higher-level, policy-driven inference. Through experiments on data science automation, we highlight the potential of MAS to reshape how signal processing systems are designed and trusted.

Scientific Research, vital for improving human life, is hindered by its inherent complexity, slow pace, and the need for specialized experts. To enhance its productivity, we propose a ResearchAgent, a large language model-powered research idea writing agent, which automatically generates problems, methods, and experiment designs while iteratively refining them based on scientific literature. Specifically, starting with a core paper as the primary focus to generate ideas, our ResearchAgent is augmented not only with relevant publications through connecting information over an academic graph but also entities retrieved from an entity-centric knowledge store based on their underlying concepts, mined and shared across numerous papers. In addition, mirroring the human approach to iteratively improving ideas with peer discussions, we leverage multiple ReviewingAgents that provide reviews and feedback iteratively. Further, they are instantiated with human preference-aligned large language models whose criteria for evaluation are derived from actual human judgments. We experimentally validate our ResearchAgent on scientific publications across multiple disciplines, showcasing its effectiveness in generating novel, clear, and valid research ideas based on human and model-based evaluation results.

AI agents are increasingly being developed to accelerate scientific discovery, yet their practical capabilities in real research settings remain poorly understood. Existing benchmarks for AI agents rarely capture the complexity, heterogeneity, and extended reasoning required by scientific work, whereas benchmarks for scientific tasks often reduce research to static, direct problems and provide limited support for interactive evaluation. Here, we introduce SciAgentArena, a systematic benchmark for evaluating AI agents in real-world scientific research scenarios drawn from emerging needs across multiple domains. SciAgentArena comprises approximately 200 tasks with stepwise verification and an interactive, agent-agnostic environment for assessing diverse AI agents. Using this benchmark, we find that current agents can contribute effectively to well-specified data-analysis workflows, particularly when the task structure and evaluation criteria are clear. However, their performance remains uneven across scientific contexts: agents struggle to generate genuinely novel insights, sustain self-directed exploration, and formulate robust solutions for open-ended research questions. We further characterize common failure modes across agents and identify opportunities for improving their reliability, autonomy, and scientific reasoning. Together, SciAgentArena provides a practical framework for measuring progress in AI agents for science and for guiding the design of future agents capable of addressing complex scientific challenges. Full codes, tasks, and datasets can be accessed via this link: https://sciagentarena.github.io/.

Modern scientific research relies on large-scale data, complex workflows, and specialized tools, which existing LLMs and tool-based agents struggle to handle due to limitations in long-horizon planning, robust goal maintenance, and continual learning from execution. To address these issues, in this work, we propose S1-NexusAgent, a self-evolving agent framework designed for multidisciplinary scientific research. S1-NexusAgent adopts a hierarchical Plan-and-CodeAct execution paradigm, decoupling global scientific planning from subtask-level tool execution through a dual-loop architecture, thereby enabling stable modeling of complex research workflows. The system natively supports the Model Context Protocol (MCP), integrates up to thousands of cross-disciplinary scientific tools, and achieves efficient orchestration of heterogeneous research tools via intention-aware dynamic tool retrieval and hot-plug mechanisms. To address long-context and large-scale data challenges in scientific settings, S1-NexusAgent introduces object-reference-based sparse context management, which enables sub-task context isolation and intermediate result compression. Building on this, a Critic Agent automatically evaluates complete execution trajectories and distills high-quality research paths into reusable Scientific Skills, forming a closed loop for continuous self-evolution, which is valuable for sustainable and long-horizon scientific research. Experiments on authoritative scientific benchmarks involving long-horizon planning and complex specialized tool orchestration, including biomini-eval (biology), ChemBench (chemistry), and MatSciBench (material science), demonstrate that S1-NexusAgent achieves state-of-the-art performance, validating its effectiveness and generalization capability in complex scientific tasks.

Scientific innovation is undergoing a paradigm shift driven by the rapid advancement of Large Language Models (LLMs). As science faces mounting challenges including information overload, disciplinary silos, and diminishing returns on conventional research methods, LLMs are emerging as powerful agents capable not only of enhancing scientific workflows but also of participating in and potentially leading the innovation process. Existing surveys mainly focus on different perspectives, phrases, and tasks in scientific research and discovery, while they have limitations in understanding the transformative potential and role differentiation of LLM. This survey proposes a comprehensive framework to categorize the evolving roles of LLMs in scientific innovation across three hierarchical levels: Evaluator, Collaborator, and Scientist. We distinguish between LLMs' contributions to structured scientific research processes and open-ended scientific discovery, thereby offering a unified taxonomy that clarifies capability boundaries, evaluation criteria, and human-AI interaction patterns at each level. Through an extensive analysis of current methodologies, benchmarks, systems, and evaluation metrics, this survey delivers an in-depth and systematic synthesis on LLM-driven scientific innovation. We present LLMs not only as tools for automating existing processes, but also as catalysts capable of reshaping the epistemological foundations of science itself. This survey offers conceptual clarity, practical guidance, and theoretical foundations for future research, while also highlighting open challenges and ethical considerations in the pursuit of increasingly autonomous AI-driven science. Resources related to this survey can be accessed on GitHub at: https://github.com/haoxuan-unt2024/llm4innovation.

Scientific research based on multimodal clinical data (including medical imaging) requires coordinating clinical, radiological, programming, and biostatistical expertise, a fragmented process that bottlenecks discovery. We present VERITAS (Verifiable Epistemic Reasoning for Image-Derived Hypothesis Testing via Agentic Systems), a clinical co-scientist: a multi-agent system that autonomously tests natural-language hypotheses and produces a fully auditable evidence trail, tracing every conclusion through executable outputs from analysis plan to segmentation masks to statistical code to final verdict. Unlike prior AI-scientist systems, which mainly operate on tabular or text data, VERITAS grounds autonomous discovery directly in medical images. It decomposes the workflow into four phases handled by role-specialized agents, and introduces an epistemic evidence label framework that mechanically classifies outcomes as Supported, Refuted, Underpowered, or Invalid by jointly evaluating significance, effect direction, and study power. This distinction is critical in medical imaging, where non-significant results often reflect insufficient sample size rather than absent effects. We construct a tiered benchmark of 64 hypotheses spanning six complexity levels across cardiac and brain glioma MRI datasets. VERITAS reaches 81.4% verdict accuracy with frontier models and 71.2% with locally-hosted open-weight models (8-30B), outperforming all single-model baselines in both classes. It also produces the highest rate of independently verifiable statistical outputs (86.6%), so even its failures remain diagnosable through artifact inspection. Structured multi-agent decomposition thus substitutes for model scale while preserving the verifiability that scientific discovery demands. We release code, hypothesis bank, and evaluation pipeline at https://github.com/LucZot/veritas.

Fitting quantitative models to data is a central step in scientific workflows, yet it remains one of the least automated. Recent agent-based systems leverage language and vision-language models (VLMs) to iteratively propose and refine statistical models, but these systems struggle on more challenging modeling tasks. To address these limitations, we introduce VESTA: Visual Exploration with Statistical Tool Agents, a framework that equips VLMs with a dynamically growing exploration toolkit to guide model refinement through data transformations, hypothesis-driven visualizations, and robust statistical tests. Unlike prior systems that rely on iterative critique alone, VESTA actively explores data before and during refinement by selecting or creating diagnostic tools, which accumulate in the model's context and can be reused later. We evaluate VESTA against established baselines in three toolkit configurations: no tools, static expert-written tools, and dynamic model-written tools. To support this evaluation, we introduce DAWN (Dataset for Automated Workflows and Numerical Modeling), a benchmark targeting distribution fitting and time series modeling with varying difficulty tiers, and culminating in real-world astronomy tasks including modeling initial mass functions and gravitational-wave chirp signals. We find that VESTA's dynamic tool creation outperforms prior agentic pipelines, with the largest gains on complex and domain-specific tasks. We further show that dynamically generated tools are substantially more sophisticated than those produced by existing visual tool-creation systems, covering more diagnostic categories per function and strongly preferring visual outputs that the VLM critic can reason over directly.

Recent advances in large language models (LLMs) and multi-agent systems have demonstrated remarkable capabilities in complex problem-solving tasks such as deep research, vibe coding, and mathematical reasoning. However, most existing multi-agent systems are built upon manual prompt/workflow engineering with sophisticated agent frameworks, making them computationally inefficient, less capable, and can not benefit from data-centric learning. In this work, we introduce Chain-of-Agents (CoA), a novel paradigm of LLM reasoning that enables native end-to-end complex problem-solving in the same way as a multi-agent system (i.e., multi-turn problem solving with multiple tools and multiple agents) within one model. In chain-of-agents problem-solving, the model dynamically activates different tool agents and role-playing agents to simulate multi-agent collaboration in an end-to-end fashion. To elicit end-to-end chain-of-agents problem-solving abilities in LLMs, we introduce a multi-agent distillation framework to distill state-of-the-art multi-agent systems into chain-of-agents trajectories for agentic supervised fine-tuning. We then use agentic reinforcement learning on verifiable agentic tasks to further improve the models' capabilities on chain-of-agents problem solving. We call the resulting models Agent Foundation Models (AFMs). Our empirical studies demonstrate that AFM establishes new state-of-the-art performance across diverse benchmarks in both web agent and code agent settings. We make the entire research, including the model weights, code for training and evaluation, and the training data, fully open-sourced, which offers a solid starting point for future research on agent models and agentic RL.

AI research agents can now generate research ideas, design experiments, run code, and draft papers, raising the possibility of large-scale AI-assisted scientific discovery. Many current agent frameworks explicitly encourage the generation of novel and high-impact ideas. Yet it remains unclear whether AI-assisted ideation broadens scientific exploration or mainly concentrates around existing work. We study AI research agents as scientific search systems. Using four AI research-agent frameworks and six large language models, we generate 37,802 scientific ideas from shared seed literature across citation-defined research areas in AI and machine learning. We then compare the resulting AI ideas against human-authored papers from the same research areas, follow-on human research emerging from the same seed literature, and the seed literature itself. Across experiments, four consistent patterns emerge. First, AI-generated ideas are substantially more concentrated than human-authored papers from the same research areas. Second, AI-generated ideas remain much closer to their starting literature than later human follow-on work does. Third, papers most similar to AI-generated ideas tend to receive lower subsequent citations. Fourth, when AI-generated ideas differ from prior work, the differences arise primarily from recombining existing technical methods rather than introducing fundamentally new research questions. Overall, current AI research agents appear better suited to local elaboration than to broadening scientific exploration.

The history of science is punctuated by serendipitous discoveries, where unexpected observations, rather than targeted hypotheses, opened new fields of inquiry. While modern autonomous laboratories excel at accelerating hypothesis testing, their optimization for efficiency risks overlooking these crucial, unplanned findings. To address this gap, we introduce SciLink, an open-source, multi-agent artificial intelligence framework designed to operationalize serendipity in materials research by creating a direct, automated link between experimental observation, novelty assessment, and theoretical simulations. The framework employs a hybrid AI strategy where specialized machine learning models perform quantitative analysis of experimental data, while large language models handle higher-level reasoning. These agents autonomously convert raw data from materials characterization techniques into falsifiable scientific claims, which are then quantitatively scored for novelty against the published literature. We demonstrate the framework's versatility across diverse research scenarios, showcasing its application to atomic-resolution and hyperspectral data, its capacity to integrate real-time human expert guidance, and its ability to close the research loop by proposing targeted follow-up experiments. By systematically analyzing all observations and contextualizing them, SciLink provides a practical framework for AI-driven materials research that not only enhances efficiency but also actively cultivates an environment ripe for serendipitous discoveries, thereby bridging the gap between automated experimentation and open-ended scientific exploration.

Scientific discovery has long been constrained by human limitations in expertise, physical capability, and sleep cycles. The recent rise of AI scientists and automated laboratories has accelerated both the cognitive and operational aspects of research. However, key limitations persist: AI systems are often confined to virtual environments, while automated laboratories lack the flexibility and autonomy to adaptively test new hypotheses in the physical world. Recent advances in embodied AI, such as generalist robot foundation models, diffusion-based action policies, fine-grained manipulation learning, and sim-to-real transfer, highlight the promise of integrating cognitive and embodied intelligence. This convergence opens the door to closed-loop systems that support iterative, autonomous experimentation and the possibility of serendipitous discovery. In this position paper, we propose the paradigm of Intelligent Science Laboratories (ISLs): a multi-layered, closed-loop framework that deeply integrates cognitive and embodied intelligence. ISLs unify foundation models for scientific reasoning, agent-based workflow orchestration, and embodied agents for robust physical experimentation. We argue that such systems are essential for overcoming the current limitations of scientific discovery and for realizing the full transformative potential of AI-driven science.

The paradigm of agentic science requires AI systems to conduct robust reasoning and engage in long-horizon, autonomous exploration. However, current scientific benchmarks remain confined to domain knowledge comprehension and complex reasoning, failing to evaluate the exploratory nature and procedural complexity of real-world research. In this work, we present research-oriented evaluations in theoretical and computational physics, a natural testbed with comprehensive domain knowledge, complex reasoning, and verifiable end-to-end workflows without reliance on experiments. Here we introduce PRL-Bench (Physics Research by LLMs), a benchmark designed to systematically map the capability boundaries of LLMs in executing end-to-end physics research. Constructed from 100 curated papers from the latest issues of Physical Review Letters since August 2025 and validated by domain experts, PRL-Bench covers five major theory- and computation-intensive subfields of modern physics: astrophysics, condensed matter physics, high-energy physics, quantum information, and statistical physics. Each task in the benchmark is designed to replicate the core properties of authentic scientific research, including exploration-oriented formulation, long-horizon workflows, and objective verifiability, thereby reconstructing the essential reasoning processes and research workflows of real physics research. Evaluation across frontier models shows that performance remains limited, with the best overall score below 50, revealing a pronounced gap between current LLM capabilities and the demands of real scientific research. PRL-Bench serves a reliable testbed for accessing next generation AI scientists advancing AI systems toward autonomous scientific discovery.

The primary focus of multi-agent reinforcement learning (MARL) has been to study interactions among a fixed number of agents embedded in an environment. However, in the real world, the number of agents is neither fixed nor known a priori. Moreover, an agent can decide to create other agents (for example, a cell may divide, or a company may spin off a division). In this paper, we propose a framework that allows agents to create other agents; we call this a fluid-agent environment. We present game-theoretic solution concepts for fluid-agent games and empirically evaluate the performance of several MARL algorithms within this framework. Our experiments include fluid variants of established benchmarks such as Predator-Prey and Level-Based Foraging, where agents can dynamically spawn, as well as a new environment we introduce that highlights how fluidity can unlock novel solution strategies beyond those observed in fixed-population settings. We demonstrate that this framework yields agent teams that adjust their size dynamically to match environmental demands.

AI is increasingly playing a pivotal role in transforming how scientific discoveries are made. We introduce The AI Scientist-v2, an end-to-end agentic system capable of producing the first entirely AI generated peer-review-accepted workshop paper. This system iteratively formulates scientific hypotheses, designs and executes experiments, analyzes and visualizes data, and autonomously authors scientific manuscripts. Compared to its predecessor (v1, Lu et al., 2024 arXiv:2408.06292), The AI Scientist-v2 eliminates the reliance on human-authored code templates, generalizes effectively across diverse machine learning domains, and leverages a novel progressive agentic tree-search methodology managed by a dedicated experiment manager agent. Additionally, we enhance the AI reviewer component by integrating a Vision-Language Model (VLM) feedback loop for iterative refinement of content and aesthetics of the figures. We evaluated The AI Scientist-v2 by submitting three fully autonomous manuscripts to a peer-reviewed ICLR workshop. Notably, one manuscript achieved high enough scores to exceed the average human acceptance threshold, marking the first instance of a fully AI-generated paper successfully navigating a peer review. This accomplishment highlights the growing capability of AI in conducting all aspects of scientific research. We anticipate that further advancements in autonomous scientific discovery technologies will profoundly impact human knowledge generation, enabling unprecedented scalability in research productivity and significantly accelerating scientific breakthroughs, greatly benefiting society at large. We have open-sourced the code at https://github.com/SakanaAI/AI-Scientist-v2 to foster the future development of this transformative technology. We also discuss the role of AI in science, including AI safety.

Recent advances in AI and ML have transformed data science, yet increasing complexity and expertise requirements continue to hinder progress. Although crowd-sourcing platforms alleviate some challenges, high-level machine learning engineering (MLE) tasks remain labor-intensive and iterative. We introduce R&D-Agent, a comprehensive, decoupled, and extensible framework that formalizes the MLE process. R&D-Agent defines the MLE workflow into two phases and six components, turning agent design for MLE from ad-hoc craftsmanship into a principled, testable process. Although several existing agents report promising gains on their chosen components, they can mostly be summarized as a partial optimization from our framework's simple baseline. Inspired by human experts, we designed efficient and effective agents within this framework that achieve state-of-the-art performance. Evaluated on MLE-Bench, the agent built on R&D-Agent ranks as the top-performing machine learning engineering agent, achieving 35.1% any medal rate, demonstrating the ability of the framework to speed up innovation and improve accuracy across a wide range of data science applications. We have open-sourced R&D-Agent on GitHub: https://github.com/microsoft/RD-Agent.

Deep Research (DR) has emerged as a new agentic paradigm to tackle complex, open-ended research tasks, demanding systems that can iteratively frame problems, acquire evidence, verify sources, and synthesize long-form reports. In practice, however, current DR systems are constrained by four interrelated limitations: long-horizon planning over an underspecified scope, the bottleneck of decomposing and scheduling such tasks within a single agent, hallucination risk in long-form synthesis, and limited process auditability. This technical report presents DuMate-DeepResearch, a multi-agent DR framework built on the Qianfan Agent Foundry. The framework decouples the Agent Core, which handles task understanding, planning, and scheduling, from an extensible Tool Ecosystem for retrieval, evidence acquisition, and report rendering, making every intermediate decision and tool invocation explicitly traceable. Building on this infrastructure, DuMate-DeepResearch further introduces three mechanisms: (i) a graph-based dynamic planning strategy expands the research roadmap coarse-to-fine and continuously revises it through reflection, re-planning, backtracking, and parallel branching; (ii) a recursive two-level execution design delegates each complex search sub-task to an inner Search Agent that runs its own planning loop, isolating noisy retrieval and stabilizing long-horizon execution; (iii) a rubric-based test-time optimization mechanism dynamically generates task-specific quality criteria and uses them as live reasoning scaffolds for evidence-grounded synthesis and adaptive stopping. Across two deep research benchmarks, DuMate-DeepResearch establishes new state-of-the-art results: the best overall score (58.03%) on DeepResearch Bench, and the best overall score (61.95%) on DeepResearch Bench II while ranking first in information recall and analysis.

We present ScienceClaw + Infinite, a framework for autonomous scientific investigation in which independent agents conduct research without central coordination, and any contributor can deploy new agents into a shared ecosystem. The system is built around three components: an extensible registry of over 300 interoperable scientific skills, an artifact layer that preserves full computational lineage as a directed acyclic graph (DAG), and a structured platform for agent-based scientific discourse with provenance-aware governance. Agents select and chain tools based on their scientific profiles, produce immutable artifacts with typed metadata and parent lineage, and broadcast unsatisfied information needs to a shared global index. The ArtifactReactor enables plannerless coordination: peer agents discover and fulfill open needs through pressure-based scoring, while schema-overlap matching triggers multi-parent synthesis across independent analyses. An autonomous mutation layer actively prunes the expanding artifact DAG to resolve conflicting or redundant workflows, while persistent memory allows agents to continuously build upon complex epistemic states across multiple cycles. Infinite converts these outputs into auditable scientific records through structured posts, provenance views, and machine-readable discourse relations, with community feedback steering subsequent investigation cycles. Across four autonomous investigations, peptide design for the somatostatin receptor SSTR2, lightweight impact-resistant ceramic screening, cross-domain resonance bridging biology, materials, and music, and formal analogy construction between urban morphology and grain-boundary evolution, the framework demonstrates heterogeneous tool chaining, emergent convergence among independently operating agents, and traceable reasoning from raw computation to published finding.

Complex chemical space and limited knowledge scope with biases holds immense challenge for human scientists, yet in automated materials discovery. Existing intelligent methods relies more on numerical computation, leading to inefficient exploration and results with hard-interpretability. To bridge this gap, we introduce a principles-guided material discovery system powered by language inferential multi-agent system (MAS), namely PriM. Our framework integrates automated hypothesis generation with experimental validation in a roundtable system of MAS, enabling systematic exploration while maintaining scientific rigor. Based on our framework, the case study of nano helix demonstrates higher materials exploration rate and property value while providing transparent reasoning pathways. This approach develops an automated-and-transparent paradigm for material discovery, with broad implications for rational design of functional materials. Code is publicly available at our https://github.com/amair-lab/PriM{GitHub}.

Agentic AI denotes an architectural transition from stateless, prompt-driven generative models toward goal-directed systems capable of autonomous perception, planning, action, and adaptation through iterative control loops. This paper examines this transition by connecting foundational intelligent agent theories, including reactive, deliberative, and Belief-Desire-Intention models, with contemporary LLM-centric approaches such as tool invocation, memory-augmented reasoning, and multi-agent coordination. The paper presents three primary contributions: (i) a reference architecture for production-grade LLM agents that separates cognitive reasoning from execution using typed tool interfaces; (ii) a taxonomy of multi-agent topologies, together with their associated failure modes and mitigation approaches; and (iii) an enterprise hardening checklist that incorporates governance, observability, and reproducibility considerations. Through an analysis of emerging industry platforms, including Kore.ai, Salesforce Agentforce, TrueFoundry, ZenML, and LangChain, the study identifies a convergence toward standardized agent loops, registries, and auditable control mechanisms. It is argued that the subsequent phase of agentic AI development will parallel the maturation of web services, relying on shared protocols, typed contracts, and layered governance structures to support scalable and composable autonomy. The persistent challenges related to verifiability, interoperability, and safe autonomy remain key areas for future research and practical deployment.

Agent-based modeling and simulation has evolved as a powerful tool for modeling complex systems, offering insights into emergent behaviors and interactions among diverse agents. Integrating large language models into agent-based modeling and simulation presents a promising avenue for enhancing simulation capabilities. This paper surveys the landscape of utilizing large language models in agent-based modeling and simulation, examining their challenges and promising future directions. In this survey, since this is an interdisciplinary field, we first introduce the background of agent-based modeling and simulation and large language model-empowered agents. We then discuss the motivation for applying large language models to agent-based simulation and systematically analyze the challenges in environment perception, human alignment, action generation, and evaluation. Most importantly, we provide a comprehensive overview of the recent works of large language model-empowered agent-based modeling and simulation in multiple scenarios, which can be divided into four domains: cyber, physical, social, and hybrid, covering simulation of both real-world and virtual environments. Finally, since this area is new and quickly evolving, we discuss the open problems and promising future directions.

Large language model (LLM)-driven agents are emerging as a powerful new paradigm for solving complex problems. Despite the empirical success of these practices, a theoretical framework to understand and unify their macroscopic dynamics remains lacking. This Letter proposes a method based on the least action principle to estimate the underlying generative directionality of LLMs embedded within agents. By experimentally measuring the transition probabilities between LLM-generated states, we statistically discover a detailed balance in LLM-generated transitions, indicating that LLM generation may not be achieved by generally learning rule sets and strategies, but rather by implicitly learning a class of underlying potential functions that may transcend different LLM architectures and prompt templates. To our knowledge, this is the first discovery of a macroscopic physical law in LLM generative dynamics that does not depend on specific model details. This work is an attempt to establish a macroscopic dynamics theory of complex AI systems, aiming to elevate the study of AI agents from a collection of engineering practices to a science built on effective measurements that are predictable and quantifiable.

The rapid advancement of large language models (LLMs) has empowered intelligent agents to leverage diverse external tools for solving complex real-world problems. However, as agents increasingly depend on multiple tools, they encounter new challenges: extended contexts from disparate sources and noisy or irrelevant tool outputs can undermine system reliability and accuracy. These challenges underscore the necessity for enhanced stability in agent-based systems. To address this, we introduce dynamic supervision and maneuvering mechanisms, constructing a robust and dynamic Multi-Agent System (MAS) architecture within the AWorld framework. In our approach, the Execution Agent invokes the Guard Agent at critical steps to verify and correct the reasoning process, effectively reducing errors arising from noise and bolstering problem-solving robustness. Extensive experiments on the GAIA test dataset reveal that our dynamic maneuvering mechanism significantly improves both the effectiveness and stability of solutions, outperforming single-agent system (SAS) and standard tool-augmented systems. As a result, our dynamic MAS system achieved first place among open-source projects on the prestigious GAIA leaderboard. These findings highlight the practical value of collaborative agent roles in developing more reliable and trustworthy intelligent systems.

Agentic systems enable the intelligent use of research tooling, augmenting a researcher's ability to investigate and propose novel solutions to existing problems. Within Additive Manufacturing (AM), alloy discovery remains a complex challenge, often requiring expertise in the various domains of materials science, thermodynamic simulations, and experimental analysis. Large Language Model (LLM) enabled agents can facilitate this endeavor by utilizing their extensive knowledge base to dispatch tool calls via Model Context Protocol (MCP) to perform actions such as Thermo-Calc property diagram calculations and lack of fusion process map generation. In addition, the multi-agent system developed in this work is able to effectively reason through complex user prompts and provide analysis on the printability of proposed alloys. These agents can dynamically adjust their task trajectory to the outcomes of tool call results, effectively enabling autonomous decision-making in practical environments. This work aims to utilize LLM enabled agents to automate and accelerate the task of alloy discovery within the field of additive manufacturing and showcase the benefits of adopting this multi-agent system.

With the recent emergence of revolutionary autonomous agentic systems, research community is witnessing a significant shift from traditional static, passive, and domain-specific AI agents toward more dynamic, proactive, and generalizable agentic AI. Motivated by the growing interest in agentic AI and its potential trajectory toward AGI, we present a comprehensive survey on Agentic Multimodal Large Language Models (Agentic MLLMs). In this survey, we explore the emerging paradigm of agentic MLLMs, delineating their conceptual foundations and distinguishing characteristics from conventional MLLM-based agents. We establish a conceptual framework that organizes agentic MLLMs along three fundamental dimensions: (i) Agentic internal intelligence functions as the system's commander, enabling accurate long-horizon planning through reasoning, reflection, and memory; (ii) Agentic external tool invocation, whereby models proactively use various external tools to extend their problem-solving capabilities beyond their intrinsic knowledge; and (iii) Agentic environment interaction further situates models within virtual or physical environments, allowing them to take actions, adapt strategies, and sustain goal-directed behavior in dynamic real-world scenarios. To further accelerate research in this area for the community, we compile open-source training frameworks, training and evaluation datasets for developing agentic MLLMs. Finally, we review the downstream applications of agentic MLLMs and outline future research directions for this rapidly evolving field. To continuously track developments in this rapidly evolving field, we will also actively update a public repository at https://github.com/HJYao00/Awesome-Agentic-MLLMs.

Current LLM-based research agents have advanced through agent orchestration, yet largely overlook scientific knowledge orchestration. Existing works often reduce papers to abstracts, surface mentions, and flat cites edges, omitting key entities, claims, evidence, mechanisms, and method lineages essential for scientific reasoning. To this end, we introduce Agents-K1, an end-to-end knowledge orchestration pipeline that converts raw documents into agent-native scientific knowledge graphs. Agents-K1 integrates three components under a unifying theoretical foundation: a multimodal parser whose five-module schema captures entities, multimodal evidence, citations, and typed inter-entity relations across the full paper rather than abstracts alone; a 4B information-extraction backbone trained with GRPO under a rule-based reward; and a graphanything CLI, a tri-source agent interface that unifies web search, multimodal graph retrieval, and cross-document traversal. On top of this, we process 2.46 million scientific papers across six subjects to produce Scholar-KG, of which we release a one-million-paper subset, and the full Scholar-KG is accessible via the SCP link below. The same pipeline can be extended to general-domain corpora and to schema-conformant data synthesis. Extensive experiments demonstrate that Agents-K1 achieves superior performance in scientific information extraction, knowledge graph construction, and multi-hop scientific reasoning.

Automating the generation of scientific videos is a crucial yet challenging task for effective knowledge dissemination. However, existing works on document automation primarily focus on static media such as posters and slides, lacking mechanisms for personalized dynamic orchestration and multimodal content synchronization. To address these challenges, we introduce VideoAgent, a novel multi-agent framework that synthesizes personalized scientific videos through a conversational interface. VideoAgent parses a source paper into a fine-grained asset library and, guided by user requirements, orchestrates a narrative flow that synthesizes both static slides and dynamic animations to explain complex concepts. To enable rigorous evaluation, we also propose SciVidEval, the first comprehensive suite for this task, which combines automated metrics for multimodal content quality and synchronization with a Video-Quiz-based human evaluation to measure knowledge transfer. Extensive experiments demonstrate that our method significantly outperforms existing commercial scientific video generation services and approaches human-level quality in scientific communication.

The advent of single-cell technology has significantly improved our understanding of cellular states and subpopulations in various tissues under normal and diseased conditions by employing data-driven approaches such as clustering and trajectory inference. However, these methods consider cells as independent data points of population distributions. With spatial transcriptomics, we can represent cellular organization, along with dynamic cell-cell interactions that lead to changes in cell state. Still, key computational advances are necessary to enable the data-driven learning of such complex interactive cellular dynamics. While agent-based modeling (ABM) provides a powerful framework, traditional approaches rely on handcrafted rules derived from domain knowledge rather than data-driven approaches. To address this, we introduce Spatio Temporal Agent-Based Graph Evolution Dynamics(STAGED) integrating ABM with deep learning to model intercellular communication, and its effect on the intracellular gene regulatory network. Using graph ODE networks (GDEs) with shared weights per cell type, our approach represents genes as vertices and interactions as directed edges, dynamically learning their strengths through a designed attention mechanism. Trained to match continuous trajectories of simulated as well as inferred trajectories from spatial transcriptomics data, the model captures both intercellular and intracellular interactions, enabling a more adaptive and accurate representation of cellular dynamics.

Contemporary machine learning paradigm excels in statistical data analysis, solving problems that classical AI couldn't. However, it faces key limitations, such as a lack of integration with planning, incomprehensible internal structure, and inability to learn continually. We present the initial design for an AI system, Agential AI (AAI), in principle operating independently or on top of statistical methods, designed to overcome these issues. AAI's core is a learning method that models temporal dynamics with guarantees of completeness, minimality, and continual learning, using component-level variation and selection to learn the structure of the environment. It integrates this with a behavior algorithm that plans on a learned model and encapsulates high-level behavior patterns. Preliminary experiments on a simple environment show AAI's effectiveness and potential.

As autonomous systems move from prototypes to real deployments, the ability of multiple agents to make decentralized, cooperative decisions becomes a core requirement. This paper examines how agentic artificial intelligence, agents that act independently, adaptively and proactively can improve task allocation and coordination in multi-agent systems, with primary emphasis on drone delivery and secondary relevance to warehouse automation. We formulate the problem in a cooperative multi-agent reinforcement learning setting and implement a lightweight multi-agent Proximal Policy Optimization, called IPPO, approach in PyTorch under a centralized-training, decentralized-execution paradigm. Experiments are conducted in PettingZoo environment, where multiple homogeneous drones or agents must self-organize to cover distinct targets without explicit communication.

The rapid emergence of autonomous large language model agents has given rise to persistent, large-scale agent ecosystems whose collective behavior cannot be adequately understood through anecdotal observation or small-scale simulation. This paper introduces data-driven silicon sociology as a systematic empirical framework for studying social structure formation among interacting artificial agents. We present a pioneering large-scale data mining investigation of an in-the-wild agent society by analyzing Moltbook, a social platform designed primarily for agent-to-agent interaction. At the time of study, Moltbook hosted over 150,000 registered autonomous agents operating across thousands of agent-created sub-communities. Using programmatic and non-intrusive data acquisition, we collected and analyzed the textual descriptions of 12,758 submolts, which represent proactive sub-community partitioning activities within the ecosystem. Treating agent-authored descriptions as first-class observational artifacts, we apply rigorous preprocessing, contextual embedding, and unsupervised clustering techniques to uncover latent patterns of thematic organization and social space structuring. The results show that autonomous agents systematically organize collective space through reproducible patterns spanning human-mimetic interests, silicon-centric self-reflection, and early-stage economic and coordination behaviors. Rather than relying on predefined sociological taxonomies, these structures emerge directly from machine-generated data traces. This work establishes a methodological foundation for data-driven silicon sociology and demonstrates that data mining techniques can provide a powerful lens for understanding the organization and evolution of large autonomous agent societies.

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential to accelerate scientific discovery through automation. We also review LLM-based autonomous agents: LLMs with a broader set of tools to interact with their surrounding environment. These agents perform diverse tasks such as paper scraping, interfacing with automated laboratories, and synthesis planning. As agents are an emerging topic, we extend the scope of our review of agents beyond chemistry and discuss across any scientific domains. This review covers the recent history, current capabilities, and design of LLMs and autonomous agents, addressing specific challenges, opportunities, and future directions in chemistry. Key challenges include data quality and integration, model interpretability, and the need for standard benchmarks, while future directions point towards more sophisticated multi-modal agents and enhanced collaboration between agents and experimental methods. Due to the quick pace of this field, a repository has been built to keep track of the latest studies: https://github.com/ur-whitelab/LLMs-in-science.

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials science, where innovation demands integrating concepts from molecular chemistry to mechanical performance, this is especially acute. Neither humans nor single-agent LLMs can fully contend with this torrent of information, with the latter often prone to hallucinations. To address this bottleneck, we introduce a multi-agent framework guided by large-scale knowledge graphs to find sustainable substitutes for per- and polyfluoroalkyl substances (PFAS)-chemicals currently under intense regulatory scrutiny. Agents in the framework specialize in problem decomposition, evidence retrieval, design parameter extraction, and graph traversal, uncovering latent connections across distinct knowledge pockets to support hypothesis generation. Ablation studies show that the full multi-agent pipeline outperforms single-shot prompting, underscoring the value of distributed specialization and relational reasoning. We demonstrate that by tailoring graph traversal strategies, the system alternates between exploitative searches focusing on domain-critical outcomes and exploratory searches surfacing emergent cross-connections. Illustrated through the exemplar of biomedical tubing, the framework generates sustainable PFAS-free alternatives that balance tribological performance, thermal stability, chemical resistance, and biocompatibility. This work establishes a framework combining knowledge graphs with multi-agent reasoning to expand the materials design space, showcasing several initial design candidates to demonstrate the approach.

Reasoning is a fundamental cognitive process underlying inference, problem-solving, and decision-making. While large language models (LLMs) demonstrate strong reasoning capabilities in closed-world settings, they struggle in open-ended and dynamic environments. Agentic reasoning marks a paradigm shift by reframing LLMs as autonomous agents that plan, act, and learn through continual interaction. In this survey, we organize agentic reasoning along three complementary dimensions. First, we characterize environmental dynamics through three layers: foundational agentic reasoning, which establishes core single-agent capabilities including planning, tool use, and search in stable environments; self-evolving agentic reasoning, which studies how agents refine these capabilities through feedback, memory, and adaptation; and collective multi-agent reasoning, which extends intelligence to collaborative settings involving coordination, knowledge sharing, and shared goals. Across these layers, we distinguish in-context reasoning, which scales test-time interaction through structured orchestration, from post-training reasoning, which optimizes behaviors via reinforcement learning and supervised fine-tuning. We further review representative agentic reasoning frameworks across real-world applications and benchmarks, including science, robotics, healthcare, autonomous research, and mathematics. This survey synthesizes agentic reasoning methods into a unified roadmap bridging thought and action, and outlines open challenges and future directions, including personalization, long-horizon interaction, world modeling, scalable multi-agent training, and governance for real-world deployment.

Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality constraints. This often leads to aimless hypothesizing and a failure to consistently link hypotheses with evidence, thereby hindering systematic uncertainty reduction. Overcoming these limitations fundamentally requires systematic uncertainty reduction. We introduce PiFlow, an information-theoretical framework, treating automated scientific discovery as a structured uncertainty reduction problem guided by principles (e.g., scientific laws). In evaluations across three distinct scientific domains -- discovering nanomaterial structures, bio-molecules, and superconductor candidates with targeted properties -- our method significantly improves discovery efficiency, reflected by a 73.55\% increase in the Area Under the Curve (AUC) of property values versus exploration steps, and enhances solution quality by 94.06\% compared to a vanilla agent system. Overall, PiFlow serves as a Plug-and-Play method, establishing a novel paradigm shift in highly efficient automated scientific discovery, paving the way for more robust and accelerated AI-driven research. Code is publicly available at our https://github.com/amair-lab/PiFlow{GitHub}.

Scientific discovery is a complex cognitive process that has driven human knowledge and technological progress for centuries. While artificial intelligence (AI) has made significant advances in automating aspects of scientific reasoning, simulation, and experimentation, we still lack integrated AI systems capable of performing autonomous long-term scientific research and discovery. This paper examines the current state of AI for scientific discovery, highlighting recent progress in large language models and other AI techniques applied to scientific tasks. We then outline key challenges and promising research directions toward developing more comprehensive AI systems for scientific discovery, including the need for science-focused AI agents, improved benchmarks and evaluation metrics, multimodal scientific representations, and unified frameworks combining reasoning, theorem proving, and data-driven modeling. Addressing these challenges could lead to transformative AI tools to accelerate progress across disciplines towards scientific discovery.

Intelligent agents stand out as a potential path toward artificial general intelligence (AGI). Thus, researchers have dedicated significant effort to diverse implementations for them. Benefiting from recent progress in large language models (LLMs), LLM-based agents that use universal natural language as an interface exhibit robust generalization capabilities across various applications -- from serving as autonomous general-purpose task assistants to applications in coding, social, and economic domains, LLM-based agents offer extensive exploration opportunities. This paper surveys current research to provide an in-depth overview of LLM-based intelligent agents within single-agent and multi-agent systems. It covers their definitions, research frameworks, and foundational components such as their composition, cognitive and planning methods, tool utilization, and responses to environmental feedback. We also delve into the mechanisms of deploying LLM-based agents in multi-agent systems, including multi-role collaboration, message passing, and strategies to alleviate communication issues between agents. The discussions also shed light on popular datasets and application scenarios. We conclude by envisioning prospects for LLM-based agents, considering the evolving landscape of AI and natural language processing.

Autonomous systems that generate scientific hypotheses, conduct experiments, and draft manuscripts have recently emerged as a promising paradigm for accelerating discovery. However, existing AI Scientists remain largely domain-agnostic, limiting their applicability to clinical medicine, where research is required to be grounded in medical evidence with specialized data modalities. In this work, we introduce Medical AI Scientist, the first autonomous research framework tailored to clinical autonomous research. It enables clinically grounded ideation by transforming extensively surveyed literature into actionable evidence through clinician-engineer co-reasoning mechanism, which improves the traceability of generated research ideas. It further facilitates evidence-grounded manuscript drafting guided by structured medical compositional conventions and ethical policies. The framework operates under 3 research modes, namely paper-based reproduction, literature-inspired innovation, and task-driven exploration, each corresponding to a distinct level of automated scientific inquiry with progressively increasing autonomy. Comprehensive evaluations by both large language models and human experts demonstrate that the ideas generated by the Medical AI Scientist are of substantially higher quality than those produced by commercial LLMs across 171 cases, 19 clinical tasks, and 6 data modalities. Meanwhile, our system achieves strong alignment between the proposed method and its implementation, while also demonstrating significantly higher success rates in executable experiments. Double-blind evaluations by human experts and the Stanford Agentic Reviewer suggest that the generated manuscripts approach MICCAI-level quality, while consistently surpassing those from ISBI and BIBM. The proposed Medical AI Scientist highlights the potential of leveraging AI for autonomous scientific discovery in healthcare.

The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science. With the rapid development of large language models (LLMs), there is growing interest in leveraging their reasoning and planning capabilities for reaction condition recommendation. Despite their success, existing methods rarely explain the rationale behind the recommended reaction conditions, limiting their utility in high-stakes scientific workflows. In this work, we propose ChemMAS, a multi-agent system that reframes condition prediction as an evidence-based reasoning task. ChemMAS decomposes the task into mechanistic grounding, multi-channel recall, constraint-aware agentic debate, and rationale aggregation. Each decision is backed by interpretable justifications grounded in chemical knowledge and retrieved precedents. Experiments show that ChemMAS achieves 20-35% gains over domain-specific baselines and outperforms general-purpose LLMs by 10-15% in Top-1 accuracy, while offering falsifiable, human-trustable rationales, which establishes a new paradigm for explainable AI in scientific discovery.

Recent attempts to combine large language models (LLMs) with causal discovery ask models to infer pairwise directions, propose graph structures, or inject language-model outputs as priors and constraints. These approaches promise faster analysis, but they also obscure whether a causal evidence is supported by data and assumptions or by textual associations, prompt artifacts and hallucinated mechanisms. We argue for a different role for agents in causal discovery. Agents should inspect data, retrieve context, explain method assumptions and clarify graph outputs, but they should not supply edges, orientations, priors, constraints or causal conclusions. We propose the principle that agents assist the workflow, while causal claims remain grounded in data, explicit assumptions, formal algorithms, diagnostics and user or domain-expert decisions. We instantiate this principle in causal-learn+, an online platform that coordinates data analysis, preprocessing, method recommendation, expert-knowledge incorporation, formal discovery and interpretation around the algorithmic ecosystem of causal-learn. A case study on Big Five personality data illustrates agent-assisted pipeline of causal discovery without turning language-model unreliability into causal evidence. The platform is available at causallearn.com.

Agentic data science (ADS) systems are rapidly improving their capability to autonomously analyze, fit, and interpret data, potentially moving towards a future where agents conduct the vast majority of data-science work. However, current ADS systems use statistical tools designed to be interpretable by humans, rather than interpretable by agents. To address this, we introduce Agentic-imodels, an agentic autoresearch loop that evolves data-science tools designed to be interpretable by agents. Specifically, it develops a library of scikit-learn-compatible regressors for tabular data that are optimized for both predictive performance and a novel LLM-based interpretability metric. The metric measures a suite of LLM-graded tests that probe whether a fitted model's string representation is "simulatable" by an LLM, i.e. whether the LLM can answer questions about the model's behavior by reading its string output alone. We find that the evolved models jointly improve predictive performance and agent-facing interpretability, generalizing to new datasets and new interpretability tests. Furthermore, these evolved models improve downstream end-to-end ADS, increasing performance for Copilot CLI, Claude Code, and Codex on the BLADE benchmark by up to 73%

Most real-world domains can be formulated as multi-agent (MA) systems. Intentionality sharing agents can solve more complex tasks by collaborating, possibly in less time. True cooperative actions are beneficial for egoistic and collective reasons. However, teaching individual agents to sacrifice egoistic benefits for a better collective performance seems challenging. We build on a recently proposed Multi-Agent Reinforcement Learning (MARL) mechanism with a Graph Neural Network (GNN) communication layer. Rarely chosen communication actions were marginally beneficial. Here we propose a MARL system in which agents can help collaborators perform better while risking low individual performance. We conduct our study in the context of resource distribution for wildfire management. Communicating environmental features and partially observable fire occurrence help the agent collective to pre-emptively distribute resources. Furthermore, we introduce a procedural training environment accommodating auto-curricula and open-endedness towards better generalizability. Our MA communication proposal outperforms a Greedy Heuristic Baseline and a Single-Agent (SA) setup. We further demonstrate how auto-curricula and openendedness improves generalizability of our MA proposal.

The advent of large language models (LLMs) has catalyzed a transformative shift in artificial intelligence, paving the way for advanced intelligent agents capable of sophisticated reasoning, robust perception, and versatile action across diverse domains. As these agents increasingly drive AI research and practical applications, their design, evaluation, and continuous improvement present intricate, multifaceted challenges. This survey provides a comprehensive overview, framing intelligent agents within a modular, brain-inspired architecture that integrates principles from cognitive science, neuroscience, and computational research. We structure our exploration into four interconnected parts. First, we delve into the modular foundation of intelligent agents, systematically mapping their cognitive, perceptual, and operational modules onto analogous human brain functionalities, and elucidating core components such as memory, world modeling, reward processing, and emotion-like systems. Second, we discuss self-enhancement and adaptive evolution mechanisms, exploring how agents autonomously refine their capabilities, adapt to dynamic environments, and achieve continual learning through automated optimization paradigms, including emerging AutoML and LLM-driven optimization strategies. Third, we examine collaborative and evolutionary multi-agent systems, investigating the collective intelligence emerging from agent interactions, cooperation, and societal structures, highlighting parallels to human social dynamics. Finally, we address the critical imperative of building safe, secure, and beneficial AI systems, emphasizing intrinsic and extrinsic security threats, ethical alignment, robustness, and practical mitigation strategies necessary for trustworthy real-world deployment.

Artificial intelligence (AI) agents are emerging as transformative tools in drug discovery, with the ability to autonomously reason, act, and learn through complicated research workflows. Building on large language models (LLMs) coupled with perception, computation, action, and memory tools, these agentic AI systems could integrate diverse biomedical data, execute tasks, carry out experiments via robotic platforms, and iteratively refine hypotheses in closed loops. We provide a conceptual and technical overview of agentic AI architectures, ranging from ReAct and Reflection to Supervisor and Swarm systems, and illustrate their applications across key stages of drug discovery, including literature synthesis, toxicity prediction, automated protocol generation, small-molecule synthesis, drug repurposing, and end-to-end decision-making. To our knowledge, this represents the first comprehensive work to present real-world implementations and quantifiable impacts of agentic AI systems deployed in operational drug discovery settings. Early implementations demonstrate substantial gains in speed, reproducibility, and scalability, compressing workflows that once took months into hours while maintaining scientific traceability. We discuss the current challenges related to data heterogeneity, system reliability, privacy, and benchmarking, and outline future directions towards technology in support of science and translation.

Solving complex real-world tasks requires cycles of actions and observations. This is particularly true in science, where tasks require many cycles of analysis, tool use, and experimentation. Language agents are promising for automating intellectual tasks in science because they can interact with tools via natural language or code. Yet their flexibility creates conceptual and practical challenges for software implementations, since agents may comprise non-standard components such as internal reasoning, planning, tool usage, as well as the inherent stochasticity of temperature-sampled language models. Here, we introduce Aviary, an extensible gymnasium for language agents. We formalize agents as policies solving language-grounded partially observable Markov decision processes, which we term language decision processes. We then implement five environments, including three challenging scientific environments: (1) manipulating DNA constructs for molecular cloning, (2) answering research questions by accessing scientific literature, and (3) engineering protein stability. These environments were selected for their focus on multi-step reasoning and their relevance to contemporary biology research. Finally, with online training and scaling inference-time compute, we show that language agents backed by open-source, non-frontier LLMs can match and exceed both frontier LLM agents and human experts on multiple tasks at up to 100x lower inference cost.

The trajectory of AI development suggests that we will increasingly rely on agent-based systems composed of independently developed agents with different information, privileges, and tools. The success of these systems will critically depend on effective collaboration among these heterogeneous agents, even under partial observability. Despite intense interest, few empirical studies have evaluated such agent-agent collaboration at scale. We propose a collaborative maze-solving benchmark that (i) isolates collaborative capabilities, (ii) modulates problem complexity, (iii) enables scalable automated grading, and (iv) imposes no output-format constraints, preserving ecological plausibility. Using this framework, we evaluate 32 leading open- and closed-source models in solo, homogeneous, and heterogeneous pairings. Our results reveal a "collaboration gap": models that perform well solo often degrade substantially when required to collaborate. Collaboration can break down dramatically; for instance, small distilled models that solve mazes well alone may fail almost completely in certain pairings. We find that starting with the stronger agent often improves outcomes, motivating a "relay inference" approach where the stronger agent leads before handing off to the weaker one, closing much of the gap. Our findings argue for (1) collaboration-aware evaluation, (2) training strategies developed to enhance collaborative capabilities, and (3) interaction design that reliably elicits agents' latent skills, guidance that applies to AI-AI and human-AI collaboration.

Recently, Agentic AI has become an increasingly popular research field. However, we argue that current agent research practices lack standardization and scientific rigor, making it hard to conduct fair comparisons among methods. As a result, it is still unclear how different design choices in agent frameworks affect effectiveness, and measuring their progress remains challenging. In this work, we conduct a systematic empirical study on GAIA benchmark and BrowseComp to examine the impact of popular design choices in key agent components in a fair and rigorous manner. We find that the lack of a standard evaluation protocol makes previous works, even open-sourced ones, non-reproducible, with significant variance between random runs. Therefore, we introduce a more robust evaluation protocol to stabilize comparisons. Our study reveals which components and designs are crucial for effective agents, while others are redundant, despite seeming logical. Based on our findings, we build and open-source OAgents, a new foundation agent framework that achieves state-of-the-art performance among open-source projects. OAgents offers a modular design for various agent components, promoting future research in Agentic AI.

Recent advances in large language models have sparked growing interest in AI agents capable of solving complex, real-world tasks. However, most existing agent systems rely on manually crafted configurations that remain static after deployment, limiting their ability to adapt to dynamic and evolving environments. To this end, recent research has explored agent evolution techniques that aim to automatically enhance agent systems based on interaction data and environmental feedback. This emerging direction lays the foundation for self-evolving AI agents, which bridge the static capabilities of foundation models with the continuous adaptability required by lifelong agentic systems. In this survey, we provide a comprehensive review of existing techniques for self-evolving agentic systems. Specifically, we first introduce a unified conceptual framework that abstracts the feedback loop underlying the design of self-evolving agentic systems. The framework highlights four key components: System Inputs, Agent System, Environment, and Optimisers, serving as a foundation for understanding and comparing different strategies. Based on this framework, we systematically review a wide range of self-evolving techniques that target different components of the agent system. We also investigate domain-specific evolution strategies developed for specialised fields such as biomedicine, programming, and finance, where optimisation objectives are tightly coupled with domain constraints. In addition, we provide a dedicated discussion on the evaluation, safety, and ethical considerations for self-evolving agentic systems, which are critical to ensuring their effectiveness and reliability. This survey aims to provide researchers and practitioners with a systematic understanding of self-evolving AI agents, laying the foundation for the development of more adaptive, autonomous, and lifelong agentic systems.

Autonomous scientific discovery systems offer the potential to accelerate research by automating the process of hypothesis generation and validation. However, current systems operate within constrained search spaces or require predefined research questions, limiting their capacity for true open-ended inquiry. Furthermore, while they generate hypotheses iteratively, they largely lack the ability to explicitly synthesize their own accumulated findings to uncover complex, interconnected phenomena. We introduce DiscoPER, an autonomous large language model-powered framework that conducts open-ended research by dynamically generating and executing code to explore datasets without pre-specified research objectives. To ensure rigorous scientific validity, every proposed discovery must pass statistical testing. To overcome the limitations of isolated search, our framework introduces a second-order reasoning mechanism that periodically analyzes its own accumulated discoveries. By treating prior discoveries as empirical data, DiscoPER identifies structural patterns, confounds, and epistemic gaps, actively redirecting hypothesis exploration toward uncharted regions of the search space. The search space is further expanded by incorporating tool use, enabling the system to explore hypotheses beyond structured metadata by seamlessly processing and extracting useful information from multimodal sources like images. Evaluated on iNatDisco, a new multimodal ecological knowledge benchmark with pattern-level ground truth obtained from peer-reviewed literature, DiscoPER recovers 8 of 9 known patterns with a 72.7% hypothesis support rate, outperforming both classical causal discovery and LLM-guided baselines. Ablations show that DiscoPER scales with more data, and confirms the benefits of second-order meta-reflection.

The advancements of language language models (LLMs) have piqued growing interest in developing LLM-based language agents to automate scientific discovery end-to-end, which has sparked both excitement and skepticism about the true capabilities of such agents. In this work, we argue that for an agent to fully automate scientific discovery, it must be able to complete all essential tasks in the workflow. Thus, we call for rigorous assessment of agents on individual tasks in a scientific workflow before making bold claims on end-to-end automation. To this end, we present ScienceAgentBench, a new benchmark for evaluating language agents for data-driven scientific discovery. To ensure the scientific authenticity and real-world relevance of our benchmark, we extract 102 tasks from 44 peer-reviewed publications in four disciplines and engage nine subject matter experts to validate them. We unify the target output for every task to a self-contained Python program file and employ an array of evaluation metrics to examine the generated programs, execution results, and costs. Each task goes through multiple rounds of manual validation by annotators and subject matter experts to ensure its annotation quality and scientific plausibility. We also propose two effective strategies to mitigate data contamination concerns. Using our benchmark, we evaluate five open-weight and proprietary LLMs, each with three frameworks: direct prompting, OpenHands, and self-debug. Given three attempts for each task, the best-performing agent can only solve 32.4% of the tasks independently and 34.3% with expert-provided knowledge. These results underscore the limited capacities of current language agents in generating code for data-driven discovery, let alone end-to-end automation for scientific research.

Researchers are investing substantial effort in developing powerful general-purpose agents, wherein Foundation Models are used as modules within agentic systems (e.g. Chain-of-Thought, Self-Reflection, Toolformer). However, the history of machine learning teaches us that hand-designed solutions are eventually replaced by learned solutions. We formulate a new research area, Automated Design of Agentic Systems (ADAS), which aims to automatically create powerful agentic system designs, including inventing novel building blocks and/or combining them in new ways. We further demonstrate that there is an unexplored yet promising approach within ADAS where agents can be defined in code and new agents can be automatically discovered by a meta agent programming ever better ones in code. Given that programming languages are Turing Complete, this approach theoretically enables the learning of any possible agentic system: including novel prompts, tool use, control flows, and combinations thereof. We present a simple yet effective algorithm named Meta Agent Search to demonstrate this idea, where a meta agent iteratively programs interesting new agents based on an ever-growing archive of previous discoveries. Through extensive experiments across multiple domains including coding, science, and math, we show that our algorithm can progressively invent agents with novel designs that greatly outperform state-of-the-art hand-designed agents. Importantly, we consistently observe the surprising result that agents invented by Meta Agent Search maintain superior performance even when transferred across domains and models, demonstrating their robustness and generality. Provided we develop it safely, our work illustrates the potential of an exciting new research direction toward automatically designing ever-more powerful agentic systems to benefit humanity.

Multi-agent systems (MAS) utilizing multiple Large Language Model agents with Retrieval Augmented Generation and that can execute code locally may become beneficial in cosmological data analysis. Here, we illustrate a first small step towards AI-assisted analyses and a glimpse of the potential of MAS to automate and optimize scientific workflows in Cosmology. The system architecture of our example package, that builds upon the autogen/ag2 framework, can be applied to MAS in any area of quantitative scientific research. The particular task we apply our methods to is the cosmological parameter analysis of the Atacama Cosmology Telescope lensing power spectrum likelihood using Monte Carlo Markov Chains. Our work-in-progress code is open source and available at https://github.com/CMBAgents/cmbagent.

Automating scientific discovery in complex, experiment-driven domains requires more than iterative mutation of programs; it demands structured hypothesis management, environment interaction, and principled reflection. We present OR-Agent, a configurable multi-agent research framework designed for automated exploration in rich experimental environments. OR-Agent organizes research as a structured tree-based workflow that explicitly models branching hypothesis generation and systematic backtracking, enabling controlled management of research trajectories beyond simple mutation-crossover loops. At its core, we introduce an evolutionary-systematic ideation mechanism that unifies evolutionary selection of research starting points, comprehensive research plan generation, and coordinated exploration within a research tree. We introduce a hierarchical optimization-inspired reflection system in which short-term reflections act as verbal gradients, long-term reflections as verbal momentum, and memory compression as semantic weight decay, collectively forming a principled mechanism for governing research dynamics. We conduct extensive experiments across classical combinatorial optimization benchmarks as well as simulation-based cooperative driving scenarios. Results demonstrate that OR-Agent outperforms strong evolutionary baselines while providing a general, extensible, and inspectable framework for AI-assisted scientific discovery. All code and experimental data are publicly available at https://github.com/qiliuchn/OR-Agent.

Large language models (LLMs) have recently gained significant attention as a promising approach to accelerate scientific discovery. However, their application in open-ended scientific domains such as biology remains limited, primarily due to the lack of factually grounded and actionable explanations. To address this, we introduce a structured explanation formalism for virtual cells that represents biological reasoning as mechanistic action graphs, enabling systematic verification and falsification. Building upon this, we propose VCR-Agent, a multi-agent framework that integrates biologically grounded knowledge retrieval with a verifier-based filtering approach to generate and validate mechanistic reasoning autonomously. Using this framework, we release VC-TRACES dataset, which consists of verified mechanistic explanations derived from the Tahoe-100M atlas. Empirically, we demonstrate that training with these explanations improves factual precision and provides a more effective supervision signal for downstream gene expression prediction. These results underscore the importance of reliable mechanistic reasoning for virtual cells, achieved through the synergy of multi-agent and rigorous verification.

The Materials Genome Initiative catalyzed the proliferation of centralized platforms--SaaS, PaaS, and IaaS--that aggregate computational and experimental resources for accelerated materials discovery. In parallel, breakthroughs in large language models (LLMs) and autonomous agents have created powerful new reasoning capabilities for scientific research. Yet a critical "last mile" problem remains: while we possess world-class models and vast repositories of materials data, we lack the organizational infrastructure to compose these capabilities securely across institutional boundaries. The development of structural and functional materials for harsh service environments--high-temperature alloys, radiation resistant steels, corrosion-resistant coatings--remains characterized by long-term iteration, mechanistic complexity, and high domain expertise--demands that exceed both monolithic agent systems and traditional centralized platforms. To address this gap we propose OpenAaaS, an open-source hierarchical and distributed Agent-as-a-Service framework that enables organized multi-agent collaboration for intelligent materials design. OpenAaaS is built on a single foundational principle: code flows, data stays still. A Master Agent plans and decomposes complex research tasks without requiring direct access to subordinate agents' managed data and computational resources. Sub-agents, deployed as near-data execution nodes, retain full sovereignty over local datasets, proprietary algorithms, and specialized hardware. This architecture guarantees that raw data never leaves its domain of origin while enabling cross-scale, cross-domain secure integration of previously isolated materials intelligence silos. We validate the framework through two representative case studies: (i) AlphaAgent, an evidence-grounded materials literature analysis executor that achieves 4.66/5.0 on deep analytical questions against single-pass RAG baselines; and (ii) an ultra-large-scale hexa-high-entropy alloy descriptor database service that demonstrates secure near-data execution and domain-specific scientific workflows under strict data-sovereignty constraints. OpenAaaS establishes a principled pathway toward "organized research" via agent collectives, offering a scalable foundation for next-generation materials intelligent design platforms. All source code is available at https://github.com/Wolido/OpenAaaS.

Multi-agent systems (MAS) offer a scalable path forward for agentic AI, comprising multiple LLM-based agents, each assigned a system prompt and a position within a workflow that governs inter-agent coordination and output aggregation. System prompts thus form a critical and accessible optimization surface: they specify agents' roles and behaviors, enabling system-level improvements without model finetuning. Although prompt optimization has shown substantial potential for single LLMs, extending it to MAS poses distinct challenges, notably an exponentially growing search space. It remains unclear whether, when, and by how much prompt optimization improves MAS performance, and how sensitive such gains are to system configuration. In this work, we systematically study system-prompt optimization across a broad range of MAS setups varying in task, workflow, communication protocol, and team size, benchmarking two prompt optimizers that naturally extend state-of-the-art single-agent methods. The results reveal its potential to unlock significant gains while exposing open challenges, characterizing when and how much prompt optimization helps across diverse MAS settings.

With recent advances in Large Language Models (LLMs), Agentic AI has become phenomenal in real-world applications, moving toward multiple LLM-based agents to perceive, learn, reason, and act collaboratively. These LLM-based Multi-Agent Systems (MASs) enable groups of intelligent agents to coordinate and solve complex tasks collectively at scale, transitioning from isolated models to collaboration-centric approaches. This work provides an extensive survey of the collaborative aspect of MASs and introduces an extensible framework to guide future research. Our framework characterizes collaboration mechanisms based on key dimensions: actors (agents involved), types (e.g., cooperation, competition, or coopetition), structures (e.g., peer-to-peer, centralized, or distributed), strategies (e.g., role-based or model-based), and coordination protocols. Through a review of existing methodologies, our findings serve as a foundation for demystifying and advancing LLM-based MASs toward more intelligent and collaborative solutions for complex, real-world use cases. In addition, various applications of MASs across diverse domains, including 5G/6G networks, Industry 5.0, question answering, and social and cultural settings, are also investigated, demonstrating their wider adoption and broader impacts. Finally, we identify key lessons learned, open challenges, and potential research directions of MASs towards artificial collective intelligence.

The era of intelligent agents is upon us, driven by revolutionary advancements in large language models. Large Language Model (LLM) agents, with goal-driven behaviors and dynamic adaptation capabilities, potentially represent a critical pathway toward artificial general intelligence. This survey systematically deconstructs LLM agent systems through a methodology-centered taxonomy, linking architectural foundations, collaboration mechanisms, and evolutionary pathways. We unify fragmented research threads by revealing fundamental connections between agent design principles and their emergent behaviors in complex environments. Our work provides a unified architectural perspective, examining how agents are constructed, how they collaborate, and how they evolve over time, while also addressing evaluation methodologies, tool applications, practical challenges, and diverse application domains. By surveying the latest developments in this rapidly evolving field, we offer researchers a structured taxonomy for understanding LLM agents and identify promising directions for future research. The collection is available at https://github.com/luo-junyu/Awesome-Agent-Papers.

Large Language Models (LLMs) show promise in biomedicine but lack true causal understanding, relying instead on correlations. This paper envisions causal LLM agents that integrate multimodal data (text, images, genomics, etc.) and perform intervention-based reasoning to infer cause-and-effect. Addressing this requires overcoming key challenges: designing safe, controllable agentic frameworks; developing rigorous benchmarks for causal evaluation; integrating heterogeneous data sources; and synergistically combining LLMs with structured knowledge (KGs) and formal causal inference tools. Such agents could unlock transformative opportunities, including accelerating drug discovery through automated hypothesis generation and simulation, enabling personalized medicine through patient-specific causal models. This research agenda aims to foster interdisciplinary efforts, bridging causal concepts and foundation models to develop reliable AI partners for biomedical progress.

Recent advances in agentic Large Language Models (LLMs) have positioned them as generalist planners capable of reasoning and acting across diverse tasks. However, existing agent benchmarks largely focus on symbolic or weakly grounded environments, leaving their performance in physics-constrained real-world domains underexplored. We introduce AstroReason-Bench, a comprehensive benchmark for evaluating agentic planning in Space Planning Problems (SPP), a family of high-stakes problems with heterogeneous objectives, strict physical constraints, and long-horizon decision-making. AstroReason-Bench integrates multiple scheduling regimes, including ground station communication and agile Earth observation, and provides a unified agent-oriented interaction protocol. Evaluating on a range of state-of-the-art open- and closed-source agentic LLM systems, we find that current agents substantially underperform specialized solvers, highlighting key limitations of generalist planning under realistic constraints. AstroReason-Bench offers a challenging and diagnostic testbed for future agentic research.

Frontier AI agents show increasing promise as scientific research assistants, and may eventually be useful for extended, open-ended research workflows. However, in order to use agents for novel research, we must first assess the underlying faithfulness and correctness of their work. To evaluate agents as research assistants, we introduce ReplicationBench, an evaluation framework that tests whether agents can replicate entire research papers drawn from the astrophysics literature. Astrophysics, where research relies heavily on archival data and computational study while requiring little real-world experimentation, is a particularly useful testbed for AI agents in scientific research. We split each paper into tasks which require agents to replicate the paper's core contributions, including the experimental setup, derivations, data analysis, and codebase. Each task is co-developed with the original paper authors and targets a key scientific result, enabling objective evaluation of both faithfulness (adherence to original methods) and correctness (technical accuracy of results). ReplicationBench is extremely challenging for current frontier language models: even the best-performing language models score under 20%. We analyze ReplicationBench trajectories in collaboration with domain experts and find a rich, diverse set of failure modes for agents in scientific research. ReplicationBench establishes the first benchmark of paper-scale, expert-validated astrophysics research tasks, reveals insights about agent performance generalizable to other domains of data-driven science, and provides a scalable framework for measuring AI agents' reliability in scientific research.

Data science plays a critical role in transforming complex data into actionable insights across numerous domains. Recent developments in large language models (LLMs) have significantly automated data science workflows, but a fundamental question persists: Can these agentic AI systems truly match the performance of human data scientists who routinely leverage domain-specific knowledge? We explore this question by designing a prediction task where a crucial latent variable is hidden in relevant image data instead of tabular features. As a result, agentic AI that generates generic codes for modeling tabular data cannot perform well, while human experts could identify the important hidden variable using domain knowledge. We demonstrate this idea with a synthetic dataset for property insurance. Our experiments show that agentic AI that relies on generic analytics workflow falls short of methods that use domain-specific insights. This highlights a key limitation of the current agentic AI for data science and underscores the need for future research to develop agentic AI systems that can better recognize and incorporate domain knowledge.

In this paper we introduce ResearchCodeAgent, a novel multi-agent system leveraging large language models (LLMs) agents to automate the codification of research methodologies described in machine learning literature. The system bridges the gap between high-level research concepts and their practical implementation, allowing researchers auto-generating code of existing research papers for benchmarking or building on top-of existing methods specified in the literature with availability of partial or complete starter code. ResearchCodeAgent employs a flexible agent architecture with a comprehensive action suite, enabling context-aware interactions with the research environment. The system incorporates a dynamic planning mechanism, utilizing both short and long-term memory to adapt its approach iteratively. We evaluate ResearchCodeAgent on three distinct machine learning tasks with distinct task complexity and representing different parts of the ML pipeline: data augmentation, optimization, and data batching. Our results demonstrate the system's effectiveness and generalizability, with 46.9% of generated code being high-quality and error-free, and 25% showing performance improvements over baseline implementations. Empirical analysis shows an average reduction of 57.9% in coding time compared to manual implementation. We observe higher gains for more complex tasks. ResearchCodeAgent represents a significant step towards automating the research implementation process, potentially accelerating the pace of machine learning research.

Scientific experimentation, a cornerstone of human progress, demands rigor in reliability, methodical control, and interpretability to yield meaningful results. Despite the growing capabilities of large language models (LLMs) in automating different aspects of the scientific process, automating rigorous experimentation remains a significant challenge. To address this gap, we propose Curie, an AI agent framework designed to embed rigor into the experimentation process through three key components: an intra-agent rigor module to enhance reliability, an inter-agent rigor module to maintain methodical control, and an experiment knowledge module to enhance interpretability. To evaluate Curie, we design a novel experimental benchmark composed of 46 questions across four computer science domains, derived from influential research papers, and widely adopted open-source projects. Compared to the strongest baseline tested, we achieve a 3.4times improvement in correctly answering experimental questions.Curie is open-sourced at https://github.com/Just-Curieous/Curie.

Autonomous agents have long been a prominent research focus in both academic and industry communities. Previous research in this field often focuses on training agents with limited knowledge within isolated environments, which diverges significantly from human learning processes, and thus makes the agents hard to achieve human-like decisions. Recently, through the acquisition of vast amounts of web knowledge, large language models (LLMs) have demonstrated remarkable potential in achieving human-level intelligence. This has sparked an upsurge in studies investigating LLM-based autonomous agents. In this paper, we present a comprehensive survey of these studies, delivering a systematic review of the field of LLM-based autonomous agents from a holistic perspective. More specifically, we first discuss the construction of LLM-based autonomous agents, for which we propose a unified framework that encompasses a majority of the previous work. Then, we present a comprehensive overview of the diverse applications of LLM-based autonomous agents in the fields of social science, natural science, and engineering. Finally, we delve into the evaluation strategies commonly used for LLM-based autonomous agents. Based on the previous studies, we also present several challenges and future directions in this field. To keep track of this field and continuously update our survey, we maintain a repository of relevant references at https://github.com/Paitesanshi/LLM-Agent-Survey.

Recent advancements in the field of AI agents have impacted the way we work, enabling greater automation and collaboration between humans and agents. In the data visualization field, multi-agent systems can be useful for employing agents throughout the entire data-to-communication pipeline. We present a lightweight multi-agent system that automates the data analysis workflow, from data exploration to generating coherent visual narratives for insight communication. Our approach combines a hybrid multi-agent architecture with deterministic components, strategically externalizing critical logic from LLMs to improve transparency and reliability. The system delivers granular, modular outputs that enable surgical modifications without full regeneration, supporting sustainable human-AI collaboration. We evaluated our system across 4 diverse datasets, demonstrating strong generalizability, narrative quality, and computational efficiency with minimal dependencies.

Scientific Large Language Models (Sci-LLMs) are transforming how knowledge is represented, integrated, and applied in scientific research, yet their progress is shaped by the complex nature of scientific data. This survey presents a comprehensive, data-centric synthesis that reframes the development of Sci-LLMs as a co-evolution between models and their underlying data substrate. We formulate a unified taxonomy of scientific data and a hierarchical model of scientific knowledge, emphasizing the multimodal, cross-scale, and domain-specific challenges that differentiate scientific corpora from general natural language processing datasets. We systematically review recent Sci-LLMs, from general-purpose foundations to specialized models across diverse scientific disciplines, alongside an extensive analysis of over 270 pre-/post-training datasets, showing why Sci-LLMs pose distinct demands -- heterogeneous, multi-scale, uncertainty-laden corpora that require representations preserving domain invariance and enabling cross-modal reasoning. On evaluation, we examine over 190 benchmark datasets and trace a shift from static exams toward process- and discovery-oriented assessments with advanced evaluation protocols. These data-centric analyses highlight persistent issues in scientific data development and discuss emerging solutions involving semi-automated annotation pipelines and expert validation. Finally, we outline a paradigm shift toward closed-loop systems where autonomous agents based on Sci-LLMs actively experiment, validate, and contribute to a living, evolving knowledge base. Collectively, this work provides a roadmap for building trustworthy, continually evolving artificial intelligence (AI) systems that function as a true partner in accelerating scientific discovery.

Large language models (LLMs) have enabled remarkable advances in automated task-solving with multi-agent systems. However, most existing LLM-based multi-agent approaches rely on predefined agents to handle simple tasks, limiting the adaptability of multi-agent collaboration to different scenarios. Therefore, we introduce AutoAgents, an innovative framework that adaptively generates and coordinates multiple specialized agents to build an AI team according to different tasks. Specifically, AutoAgents couples the relationship between tasks and roles by dynamically generating multiple required agents based on task content and planning solutions for the current task based on the generated expert agents. Multiple specialized agents collaborate with each other to efficiently accomplish tasks. Concurrently, an observer role is incorporated into the framework to reflect on the designated plans and agents' responses and improve upon them. Our experiments on various benchmarks demonstrate that AutoAgents generates more coherent and accurate solutions than the existing multi-agent methods. This underscores the significance of assigning different roles to different tasks and of team cooperation, offering new perspectives for tackling complex tasks. The repository of this project is available at https://github.com/Link-AGI/AutoAgents.

Large Language Models (LLMs) have shown remarkable reasoning capabilities in mathematical and scientific tasks. To enhance complex reasoning, multi-agent systems have been proposed to harness the collective intelligence of LLM agents. However, existing collaboration structures are either predefined or rely on majority voting or round-table debates, which can suppress correct but less dominant agent contributions. Recent approaches model multi-agent systems as graph networks but optimize purely for agent performance, neglecting the quality of interactions. We hypothesize that effective agent communication is crucial for multi-agent reasoning and that debating quality plays a significant role. To address this, we propose ours, a multi-agent verbal reinforcement learning algorithm that dynamically constructs and refines multi-agent collaboration structures. Our method defines action spaces and a feedback mechanism that evaluates communication robustness and coherence throughout the debate. The final decision is achieved through a majority vote over all the agents. We assess ours on various reasoning tasks, including mathematical reasoning, creative writing, scientific reasoning, and numerical sorting. Results demonstrate that our approach significantly outperforms single-agent prompting methods and state-of-the-art multi-agent frameworks on diverse tasks.