Autonomous Scientific Discovery

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Overview

The field studies how AI can move beyond answering questions to uncovering patterns, mechanisms, equations, and useful experiments across mathematics, physics, biology, and materials science. Approaches include symbolic regression and sparse equation identification, active learning and Bayesian experiment selection, and LLM-based agents that coordinate coding, simulation, literature review, or laboratory work. Evaluation increasingly uses executable benchmarks, held-out data, formal proofs, and experimental validation to check both results and the evidence behind them. Systems can handle well-specified workflows, but open-ended insight, reliable mechanism claims, identifiability, and reproducibility remain difficult, motivating stronger verification and human oversight.

Latest papers

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128 papers22 papers in the last four weeks, up 47% on the four weeks before. 0.1% of all new papers.

Sep 11, 2026

Autonomous Research for Open-Ended Problems: A Case Study on Telecom Ticket Retrieval

Recent breakthroughs in LLM-based systems and their abilities in problem solving and coding have allowed progress in the AI for Science paradigm, potentially replacing human roles in machine learning (ML) research. However, while several frameworks of fully autonomous end-to-end ML research have been proposed, successful implementations of them are often limited to problems with narrow search spaces, like language modeling or biomedical ML benchmarks. In this paper, we explore how autonomous research can be adapted to solve open-ended, industry-grade ML problems, by considering a case study: telecom ticket retrieval, an open-ended task with degrees of freedom in representation, architecture, and training data generation. We discover that autonomous research for open-ended problems with commercial and open-source agents shows both promise and limitations: while autonomous research can excel in narrow hyperparameter optimization, it lacks human-like intuition and creativity and requires operational overhead. Even with minimal human supervision, autonomous research can reach 90%90\% of state-of-the-art performance (0.34 vs. 0.38 Recall@1) in a much shorter time period (10 weeks vs. 10 months of human work) at a modest cost (up to $200 per Cursor campaign). Our empirical evidence recommends that human researchers and autonomous research frameworks work together for best results in ML research.

Junghyun Min, Huseyin Uzunalioglu, Mohamed Trabelsi

Georgetown University · Nokia Bell Labs

Human-in-the-Loop AIAutonomous Scientific DiscoveryAutonomous Research Agents
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Sep 10, 2026

Autonomous Chemical Mechanistic Discovery through Agentic Reasoning and Validation

Unraveling reaction mechanisms is central to modern chemistry, yet automating these investigations remains challenging because computational workflows still rely heavily on expert intervention. Here we introduce ARCHE, an autonomous agentic system that integrates a general-purpose reasoning model, a domain-specialized computational chemistry model, and a structured tool registry to transform mechanistic inquiry into a scalable, self-validating process. ARCHE interprets scientific questions, generates and prioritizes mechanistic hypotheses, orchestrates computational workflows, and iteratively refines conclusions based on computed evidence within a closed loop. We validate its capabilities across three increasingly demanding scenarios: reconstructing stereocontrolling transition states and validating the corresponding reaction mechanism in a previously reported asymmetric catalytic reaction; proposing and validating a plausible radical pathway through iterative hypothesis refinement for a recently discovered but unpublished αα-iodoboronate C-I cleavage reaction; and identifying a chemically interpretable descriptor that governs selectivity in nickel-catalysed migratory cross-coupling reactions. By coupling agentic reasoning with rigorous computational validation, ARCHE advances autonomous mechanistic discovery and establishes a foundation for broader machine-assisted chemical research. The code for ARCHE is publicly available at https://github.com/JetAstra/Arche-Harness.

Dong Li, Sixuan Mi, Zihao Ye +10

Shanghai Artificial Intelligence Laboratory, Shanghai, China. · Institute for Advanced Study in Mathematics, Harbin Institute of Technology, Harbin, China. · School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China. +4

Agentic ReasoningAutonomous Scientific Discovery
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Sep 8, 2026

SAEScientist-Bench: Can AI Agents Conduct Autonomous SAE Interpretability Research?

While research on recursive self-improvement (RSI) has predominantly automated model training pipelines, reliable autonomous development demands a missing pillar: post-hoc monitoring and auditing to understand what models learn and ensure safe alignment. Mechanistic interpretability tools are essential to bridge this gap, among which Sparse Autoencoders (SAEs) serve as a cornerstone by isolating interpretable features for model inspection and steering. In this paper, we introduce SAEScientist-Bench to evaluate whether AI agents can act as scientists utilizing SAE tools for autonomous mechanistic discovery. Given a target concept, an agent designs contrastive probes and navigates a Gemma Scope dictionary of 131K+ features in Gemma-2-9B-IT to discover the optimal feature, evaluated against curated expert reference features anchored on Neuronpedia across activation rank, concept selectivity on contrastive texts, and causal steering. Across 10 agent configurations and 20 tasks, frontier agents demonstrate genuine discovery capabilities and lead different evaluation dimensions, but remain well behind the expert baseline, approaching expert levels on separating target concepts from contrastive controls while lagging substantially in causal generation steering. Further analysis reveals that although agents can design contrasts to rule out spurious candidates, they frequently misinterpret experimental measurements. These results establish experimental model understanding as a measurable capability for closed-loop autonomous AI R&D. Our code is available at https://github.com/Trae1ounG/SAEScientist.

Yuqiao Tan, Shizhu He, Jun Zhao +1

The Key Laboratory of Cognitive Intelligence, Institute of Automation, CAS · School of Artificial Intelligence, University of Chinese Academy of Sciences

AI Agent EvaluationSparse AutoencodersMechanistic InterpretabilityAI Agent BenchmarksAutonomous Scientific Discovery
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Sep 6, 2026

AutoKD: Autonomous Knowledge Discovery

Scientific discovery in data-rich domains is currently constrained by human bandwidth: the growth in the volume and complexity of real-world data far outpaces the rate at which researchers can read, reason, and synthesize. Recent LLM-based multi-agent systems have begun to automate portions of the research cycle, but they target hypothesis generation in settings where validation cannot itself be automated, and each run is one-shot, with no mechanism for findings to accumulate or steer subsequent inquiry. This paper introduces AutoKD, a multi-agent framework for autonomous knowledge discovery that is both computational and cumulative, allowing validated findings to persist and inform subsequent inquiry. Six coordinated LLM agents collaborate in an open-ended discovery loop, where accepted findings are stored in a persistent insight graph that serves as both long-term memory and an exploration-steering mechanism. We evaluate AutoKD on three diverse datasets from two perspectives: Open-ended Quality against published findings, and Conditioned Quality via literature-derived queries. Across both evaluation perspectives, AutoKD covers known findings and surfaces substantive discoveries that complement human-driven research. Our code is available at https://github.com/GeQinwen/AutoKD.

Qinwen Ge, Bo Ni, Haowei Fu +3

Vanderbilt University · Air Force Research Laboratory

AI Agents for Scientific DiscoveryAutonomous Scientific DiscoveryMulti-Agent LLM SystemsMemory-Augmented Agents
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Sep 4, 2026

TruthInsightBench: An Evidence-Grounded Benchmark for Automated Evaluation of Open-Ended Scientific Discovery Agents

Autonomous coding agents are increasingly proposed as AI-scientist systems that conduct analyses and write research reports, but executing a prescribed analysis is not the same as making a discovery. Existing benchmarks are configured for reproduction: tasks, data, and rubrics are built around a hidden target study, and recovery of its result is rewarded. We present TruthInsightBench, a benchmark configured for discovery. Its 40 blind tasks, drawn from 40 peer-reviewed studies across 10 scientific domains, expose only a neutral scientific objective and frozen data; source conclusions, expected values, and analysis paths are withheld, leaving the agent to determine what claim the data support. A fixed LLM-based judge scores the evidentiary maturity of an agent's own claims along six dimensions, operationalized as 29 artifact-grounded items, with automated, deterministic aggregation and no per-instance human grading, so evaluation can be repeated automatically as agents evolve. On one frozen base model, four coding agents form a narrow plateau (58.4-60.3 of 100) with no statistically reliable pairwise separation: they execute and document analyses competently, with comparatively strong evidence auditability and novelty, but largely lack the discriminating acts that establish a trustworthy claim (controls, robustness, falsifiability, and cross-dataset generalization). The bottleneck is scientific judgment rather than coding, and genuine discovery remains out of reach. TruthInsightBench makes this gap a measurable target; data and scoring code are at https://github.com/TruthInsight-stack/TruthInsightBench.

Zhibo Yang, Chen Zhang, Yuewei Zhang +1

TruthInsight-AI

AI Agents for Scientific DiscoveryAI Agent BenchmarksAutonomous Scientific DiscoveryAutomated EvaluationScientific Agent Benchmarks
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Sep 3, 2026

A computable representation of the physical laboratory enables verifiable workflows

Making science computable requires representations of both scientific knowledge and the physical world in which scientific claims are tested. A computable representation of the physical laboratory is established through typed research objects, capability-bound operations and a compositional workflow algebra. It provides the physical-world counterpart to machine-readable knowledge, expressing workflows as programs over evolving laboratory states with explicit dependencies, decisions, iteration and concurrency. The representation was implemented in a modular agentic robotic laboratory by binding formal operations to executable Function Skills. For diverse scientific intents, capability-relative workflows were generated, while stateful simulation propagated object transformations and verified operation preconditions and laboratory constraints before dispatch. The proposed representation and its engineering framework jointly establish a general computational interface between agent reasoning and capability-bound physical transformations, providing a foundation for end-to-end autonomous scientific discovery.

Xiaobo Li, Luyao Ge, Xiaohui Li +8

State Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China · Center for Scientific Intelligence Innovation, Hefei, China · Huawei Technologies Co., Ltd.

Agentic WorkflowsRoboticsLaboratory AutomationAutonomous Scientific DiscoveryScientific Workflow Automation
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Aug 31, 2026

Learning to Evaluate Before Improving: Automatic Rubric Induction for Automatic Research Agents

Autonomous scientific research agents are increasingly applied to end-to-end scientific workflows, including literature review, data analysis, experimentation, and report generation. However, open-ended research tasks often do not clearly specify the analyses, methods, and success criteria required to complete the task. As a result, agents may miss important analyses, use inappropriate methods, or draw conclusions that are insufficiently supported by evidence. To address the problem, we present AutoSciRub, an evaluation-first framework that induces a task-specific executable rubric before research execution, and uses it to guide execution, criterion-level verification as well as iterative revision. AutoSciRub decomposes an underspecified instruction into atomic scientific goals, grounds them in relevant literature and task-visible data, and synthesizes specific, actionable, and verifiable criteria. The resulting rubric makes implicit experimental and evidential requirements explicit, providing guidance for experiments and analyses. During revision, rubric-guided verification identifies unmet criteria and enables targeted refinement of the research report and its supporting artifacts. On ResearchClawBench, AutoSciRub consistently improves all tested configurations, with an average gain of 2.08 points across three backbone LLMs under the fixed Codex harness and 2.95 points across three agent harnesses using a fixed DeepSeek-V4-Flash backbone. On a randomly sampled 20-task subset of AstaBench E2E Discovery, AutoSciRub further achieves an average improvement of 16.8 points across three agent harnesses, while maintaining or increasing the number of successfully completed tasks. These results demonstrate that evaluation-first guidance provides an effective and generalizable control mechanism for autonomous scientific research (Code: https://github.com/zjunlp/AutoSciRub).

Xuehai Wang, Haowei Qin, Tongxin Liu +6

1Zhejiang University · University of Electronic Science and Technology of China · 3Beijing University of Posts and Telecommunications +1

Automatic Rubric GenerationAI Agent EvaluationAutonomous Scientific DiscoveryRubric-Based EvaluationRubric-Guided GenerationAutonomous Research Agents
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Aug 28, 2026

EULER: Exploring Underused Links with Evidence-Checked Return for Multi-Agent Mathematical Discovery

Mathematical communities work with different objects, invariants, and tools, so transferring a problem across them is expensive and often skipped. We present EULER, a multi-agent system that takes such a transfer--a bridge--as its unit of search. Around a fixed conjecture, EULER runs direct, adjacent-domain, and distant-domain routes in competition; a bridge keeps its budget only if it supplies an operation the source representation cannot execute and its target-side evidence returns to the original statement along a checked implication. Six ordered stress tests reject invalid bridges before expensive search begins. We evaluate EULER on 120 recent conjectures. The conjectures were frozen before search and screened for contamination, and are drawn from public papers by authors who had recently published in the Journal of Combinatorial Theory, Series A, a leading journal in combinatorics. EULER produced 10 proofs and 3 refutations, plus 45 scoped partial results. Two mechanisms held up under ablation: bridge-specific stress tests cut incorrect conclusions from 9 to 3, and bridge material combined with a target-native operation yielded a positive interaction of +4.2 resolved tasks that neither factor produced alone. Domain distance did not reliably predict success; executable operation gain and valid return did.

Ren Zhenzhuo

Autonomous Scientific DiscoveryAutomated Theorem ProvingMulti-Agent ReasoningEvidence-Grounded Reasoning
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Aug 27, 2026

Accelerating Scientific Research with Gemini in the Real-World

We present an extension and comprehensive real-world validation of Co-Scientist, a Gemini-based multi-agent system designed to accelerate end-to-end scientific research across hypothesis generation, experimentation, and manuscript generation. Moving beyond in silico hypothesis generation, this specialized configuration transitions Co-Scientist into an execution-grounded research partner advancing closed-loop scientific workflows across materials science, biology, and computer science. In materials science, Co-Scientist interfaced with a semi-automated chemical vapor deposition reactor to design a safe precursor route for MXenes; experimental execution produced a lamellar 2D material sharing key structural similarities with the Ti3C2Tx MXene lattice, although further experiments are needed to confirm the atomic structure. Leveraging Gemini 3 Deep Think for rapid, lab-in-the-loop execution, it also tailored growth recipes to laboratory constraints in minutes, enabling single-attempt growth of monolayer MoS2, MoSe2, and WS2 semiconductors. In biology, Co-Scientist predicted emergent swarming phenotypes of engineered E. coli across inducer (IPTG) gradients from sparse imaging data, quantitatively matching unpublished wet-lab morphological measurements. In computer science, Co-Scientist autonomously discovered an inference-time scaling architecture that outperformed six frontier models on HealthBench (Hard and Professional) while reducing potential clinical harm under blinded physician evaluation. Finally, a double-blind study of end-to-end generated papers with 30 domain experts across 450 reviews demonstrates that Co-Scientist's reliability modules reduce hallucination and plagiarism while improving research safety. Together, these results demonstrate progress toward closed-loop multi-agent scientific AI systems capable of accelerating real-world scientific discovery.

Samuel Schmidgall, Xiaokai Zhu, Marian Shaw +32

Google DeepMind · Duke University · Columbia University +2

AI for ScienceAutonomous Scientific DiscoveryScientific Workflow AutomationMulti-Agent LLM Systems
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Aug 26, 2026

HypoForge: A Self-Improving Multi-Agent Framework for Automated Hypothesis Generation and Testing via Scientific Skill Learning

Large language models (LLMs) have enabled AI scientist systems to automate scientific discovery, yet existing approaches most rely on static prompting or fixed workflows and fail to accumulate experience for continual improvement. We propose HypoForge, an experience-guided multi-agent framework that learns reusable scientific skills for automated hypothesis generation and hypothesis testing. HypoForge is built on the observation that these two stages involve different supervision signals. For hypothesis generation, where explicit feedback is unavailable, HypoForge adopts an adversarial generator--discriminator mechanism to improve reasoning through comparative critique. For hypothesis testing, where empirical feedback is available, HypoForge learns testing skills from execution outcomes and ground-truth results. By matching skill learning strategies with stage-specific supervision, HypoForge enables continual improvement without fine-tuning foundation models. Experiments on hypothesis generation and testing benchmarks show that HypoForge consistently outperforms existing AI scientist frameworks and skill-level variants. Further analysis demonstrates the effectiveness of the proposed stage-specific skill learning paradigms.

Ziqing Qian, Jiaying Lei, Yifang Wang +1

Intelligent Big Data Visualization Lab, Tongji University, Shanghai, China · Shanghai Research Institute for Intelligent Autonomous System, Tongji University, Shanghai, China · Shanghai Innovation Institute, Shanghai, China +1

Scientific Hypothesis GenerationAutonomous Scientific DiscoveryLLM Agent Skill LearningMulti-Agent LLMsContinual Learning for LLM Agents
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Aug 24, 2026

Autonomous Mathematical Discovery in an Open-World Multi-Agent Environment

We study autonomous mathematical discovery in the Station, an open-world multi-agent environment in which AI agents from different model families pursue a shared research goal without a central coordinator or scripted pipeline. Agents choose their own research directions, conduct experiments, collaborate and publish papers. These papers accumulate into a shared body of knowledge that later agents can read, cite and extend. We evaluated the Station on 12 mathematical construction problems from the AlphaEvolve study and two additional case studies. Five of the 12 problems yielded results novel relative to the prior literature: a new infinite family of finite field Kakeya sets, new exact 604-point kissing configurations in eleven dimensions, improved bounds for the discretized Kakeya needle and sign uncertainty problems, and a substantially improved lower bound for Erdős's minimum overlap problem. Agents also discovered novel infinite families for Book Ramsey numbers. Their research extended beyond searching for high-scoring constructions: agents developed explanations of their findings and proved theorems outside the assigned tasks. These explanations guided further discoveries and were preserved in the agents' papers, making the underlying insights easier for external researchers to understand and build upon. All presented discoveries are supported by exact constructions or proofs formally verified in Lean. We release the source code, full agent dialogues, papers and verification code, providing a transparent record of how these discoveries emerged.

Stephen Chung, Wenyu Du, William J. Wesley

DualverseAI · University of Cambridge · University of Hong Kong +1

Multi-Agent CollaborationMulti-Agent SystemsAutonomous Scientific DiscoveryAutonomous Research Agents
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Aug 18, 2026

ASI-Bench: At the Dawn of Artificial Superintelligence

Artificial superintelligence (ASI) requires AI to move beyond mastering existing knowledge toward exploring the unknown, creating new knowledge, and turning new ideas into verifiable results. However, the capabilities of today's AI systems are still largely built on learning, compressing, and applying existing human knowledge. Accordingly, existing benchmarks primarily test whether AI can produce correct answers based on learned knowledge, or whether it can complete tasks under extensive human guidance. We therefore introduce ASI-Bench, the first benchmark to jointly evaluate AI systems' capabilities of innovative exploration and autonomous scientific execution across general research domains, and the first to progressively withdraw human methodological guidance within the same research project to test how far AI can proceed on its own. Built by over 40 experts with the cost of 31,000+ human hours, ASI-Bench contains 60 project-level research tasks across 11 scientific domains and progressively reduces methodological guidance to test whether AI can independently select methods, conduct research, and produce verifiable results. All tasks undergo expert review, AI-assisted auditing, sandbox execution, and scorer validation. Across 18 state-of-the-art agent--model configurations, the average score drops from 50.91 with full methodological guidance to 29.10 with only the method specified and 26.62 when agents must determine the method themselves. This sharp decline shows that current systems remain heavily dependent on human guidance and are still far from autonomously conducting end-to-end, project-level scientific research. ASI-Bench is open to the world. We invite researchers and builders everywhere to contribute new tasks, challenge the limits of today's AI, and help accelerate humanity's collective path toward artificial superintelligence at https://asibench.apexin.ai/submit.

Junwei Zhou, Zhen Sun, Binyu Li +39

Scientific Agent BenchmarksAI Agent BenchmarksAutonomous Scientific DiscoveryAutonomous Research AgentsBenchmark Design
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Aug 17, 2026

AutoSR: Automatic Symbolic Regression by Searching Research States

We introduce Automatic Symbolic Regression (AutoSR), a fully automated system that instantiates Research-Space Symbolic Regression by searching persistent scientific investigations rather than isolated equations. Finite, noisy data often yield numerically competitive expressions that imply very different behavior outside the observed regime, making numerical fit and syntactic complexity insufficient measures of scientific credibility. Existing approaches largely focus on improving expressions, yet the search typically retains little beyond the resulting formula and score, losing the scientific record, such as motivations and probes, that inform what to try next. AutoSR preserves this record in a Research State, coupling each candidate equation with the reasoning, computational evidence, and independent review developed along its branch. Proposer--reviewer agents develop these states under progressive-widening Monte Carlo tree search (PW-MCTS), which allocates computation across competing investigations, while the accumulated research record is ultimately synthesized into a final report that explains the leading relation and the basis for its selection. Across nine selected challenges from two benchmark suites, AutoSR recovers algebraically equivalent relations in every case, including three cp3-bench problems that no published system recovers and six structurally diverse LSR-Transform problems. Overall, AutoSR extends symbolic regression from equation-level search toward automated scientific investigation, allowing scientific knowledge and accumulated evidence to shape both what is explored and how the resulting equation is justified.

Kejia Zhang, Youran Sun, Xinyu Ren +2

Department of Mathematics, University of Maryland, College Park, MD, USA · The Chinese University of Hong Kong, Hong Kong SAR, China

Symbolic RegressionAutonomous Scientific DiscoveryAutonomous Research Agents
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Aug 14, 2026

The Past and Future of AI Scientists

We present a survey of the past and future of AI Scientists: machines capable of automating science. AI Scientists can originate hypotheses, deduce their consequences, design and execute experiments, interpret their results, and revise their beliefs. Such systems are integrated scientific agents, connected to the literature, formal knowledge, mathematical models, simulations, data-analysis systems and physical laboratories. Adam was the first machine to make novel scientific discoveries through cycles of hypothesis formation and physical experimentation. Eve established the architecture of the modern self-driving laboratory. Foundation models, autonomous agents and laboratory robotics now make it possible to build systems far more general than either Adam or Eve. The central problem is no longer whether individual components of science can be automated. They can. The problem is integration. AI Scientists must combine neural learning with logic, probability, mathematics, causal reasoning, simulation, experimental design, robotics and formal scientific records. AI Scientists have the potential to transform science: to make science faster, cheaper, more systematic and more reproducible. AI Scientists could investigate systems too complicated for unaided human science, and enable thousands of AI scientists to work together on single problems. The Nobel Turing Challenge sets the goal of developing by 2050 AI systems capable of automating Nobel-quality discoveries. Progress is ahead of schedule. When we succeed it will create a new form of science and transform the world.

Ross D. King

Department of Chemical Engineering and Biotechnology, University of Cambridge, Cambridge, UK.

Autonomous Scientific DiscoveryAutonomous ExperimentationScientific Hypothesis Generation
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Aug 14, 2026

ScienceFlow: A long-horizon agent for ML research, scientific discovery and beyond

Enabling LLM agents to sustain productive, stable, and goal-aligned research over extended horizons is a central challenge for autonomous machine learning and scientific discovery, as progress hinges on continuously managing evolving state, exploration decisions, and computational resources. Pioneering autoresearch agents, despite great success, still lack mechanisms for continuity, recovery from dead ends, and value-driven compute allocation, which inherently undermines overall search efficiency, wastes computational resources, and lowers the chance of ultimate success. To bridge this gap, we introduce ScienceFlow, an end-to-end autoresearch agent framework that organizes long-horizon research work into research segments grounded in executable workspaces. It represents research progress as recoverable executable states, enabling efficient exploration, revision, and execution. Transitions between research segments are governed by Executable-State Transition through Re-Anchoring (ESTRA), which selects either the live state or an archived state as the next anchor and determines whether to continue or redirect the research trajectory. An evidence-aware execution controller allocates resources to physical jobs based on resource availability, remaining budget, and validated progress. We evaluate ScienceFlow on tasks spanning machine learning, scientific modeling, and mathematical optimization. Results on diverse long-horizon benchmarks demonstrate its ability to sustain effective research processes, highlighted by a SOTA 70.22 percent Any-Medal score on the full MLE-bench within a 24-hour budget, outperforming prior reported results by 4.92 percentage points. The efficacy of ScienceFlow further demonstrates that efficient state management, adaptive exploration, and objective-aligned execution are critical for scaling autonomous research beyond short-horizon interactions.

Mingming Zhao, Jiqian Dong, Kangping Xu +16

Noah’s Ark Lab, Huawei

Long-Horizon LLM AgentsAutonomous Research AgentsAutonomous Scientific DiscoveryLLM Agent Workflow Optimization
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Aug 13, 2026

OmniScientist: An Omni-Modal Omni-Discipline AI Scientist

Recent advances in foundation models have enabled AI scientists to automate increasingly complete research workflows, from hypothesis generation and code execution to manuscript preparation. Yet workflow coverage alone does not provide access to the full evidence on which scientific discovery depends. Existing systems typically reason over text, code, labels, or precomputed summaries, leaving scientifically decisive spatial, temporal, cross-channel, and procedural relations unavailable to the agent. We introduce OmniScientist, an end-to-end, omni-modal AI scientist that conducts multidisciplinary research directly from heterogeneous raw evidence. A perception layer and 3 autonomous agents for ideation, experiment, and writeup operate within a deterministic pipeline, allowing observations to shape research questions, experimental decisions, and final claims throughout the research lifecycle. By running idea, rigour, and claim checks in code, the system enforces novelty screening, statistical validity, execution provenance, and numerical traceability. We evaluate OmniScientist on 36 real-data cases spanning 5 discipline families, 4 families of scientific evidence, and modalities including images, signals, audio, video, 3-D structures, trajectories, tables, formulae, and graphs. The system completes the full path from raw data to a compiled manuscript in all 36 cases and achieves a mean overall paper score of 6.3 with the reference reasoning backbone. In paired comparisons against a blind variant that receives only precomputed scalar features, direct perception improves all 7 evaluation dimensions and wins 85% of head-to-head judgments. These results show that lifecycle-wide perception is essential for evidence-grounded scientific discovery and provides a practical path toward broadly capable AI scientists.

Bobo Li, Hao Fei, Tianjie Ju +2

1National University of Singapore · University of Oxford

AI Agents for Scientific DiscoveryScientific DiscoveryAutonomous Scientific DiscoveryEvidence-Grounded GenerationScientific Workflow Automation
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Aug 11, 2026

Apodex Discovery: Reality Benchmarks and Environments for Evaluating and Building Discoverative Artificial Intelligence

Apollo did not reach the Moon merely because its engineers could solve difficult equations. It succeeded by turning a distant ambition into a mission architecture of explicit objectives, simulation, verification, and repeated correction. AI now faces a similar transition: frontier models can solve difficult tasks once the problem, tools, and success criteria are specified, yet consequential real-world challenges rarely arrive in an executable or verifiable form. We introduce Apodex Discovery, a framework for building and evaluating discoverative AI through the heavy-duty solver, a system comprising a foundation model, harness, tools, and control policies that pursues extended, stateful, verifiable investigations. It has three core components. First, a problem-scouting process surveyed 561 industries across 16 sectors, assembled 423 high-value real-world problems, and selected 20 for the initial release. Second, a common environment-task-episode abstraction provides data, tools, constraints, feedback, trajectory recording, and verification of intermediate artifacts and final submissions. Third, HDS6 evaluates Tools, Repair, Alternatives, Coherence, Evidence, and Scope independently of final-task success. In AAV capsid design, Apodex surpassed the published state of the art by 7% across viability, tropism, structure prediction, and generative design. In drug repurposing and reformulation, a task-specific biomedical environment improved the mean normalized prediction score of GPT-5.5 and GPT-5.6-sol by 2.5 and 7.6 points over the same closed-book backbone. Controlled ablations show that the fixed TRACES episode interface enables attribution of performance differences to specific solver components. Apodex Discovery moves AI evaluation beyond predefined benchmarks toward verifiable investigations aimed at genuine discovery.

Brian Wang, Bin Feng, Xiaoman Pan +26

AI for ScienceAI Agent EvaluationAI Agent BenchmarksAutonomous Scientific Discovery
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Aug 10, 2026

AI Scientist Mission Control (AIMC): Visual Analytics for Human Oversight of Autonomous Scientific Discovery

Autonomous scientific discovery systems can generate large numbers of research ideas, experiments, and manuscripts with minimal human intervention. As these systems become increasingly capable, scientists require effective mechanisms to monitor output quality, identify recurring failure modes, understand research evolution, and prioritize promising discoveries for review. We present AIMC, a visual analytics framework for human oversight of autonomous scientific discovery. AIMC combines semantic embeddings, automated weakness extraction, temporal analysis, and interactive visualizations to support the exploration of AI-generated research artifacts. We demonstrate the framework through a case study of the papers generated by an autonomous AI Scientist (FARS), together with their associated review feedback. Our analysis reveals recurring methodological weaknesses, evolving research themes, domain-specific differences in quality, and a small set of highly novel papers that warrant deeper human inspection. These findings illustrate how visual analytics can support transparency, diagnosis, and human AI collaboration in emerging autonomous scientific discovery workflows.

Rikathi Pal, Klaus Mueller

Stony Brook University

Human Oversight of AIAI Agent MonitoringVisual AnalyticsAutonomous Scientific Discovery
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Aug 5, 2026

Capability-Gated Planning: Cost-to-Goal Discovery and the Limits of Myopic Experiment Selection

Systems that automate scientific discovery must repeatedly decide which experiment to run, which hypothesis to test, which tool to build, and when to stop. Many systems make these decisions by maximizing a myopic score such as expected information gain per unit cost or a learned plausibility score. We identify a structural limitation of this approach. Some actions are constructive: they acquire an epistemic capability (an instrument, assay, pipeline, simulator, or abstraction) whose value lies not in the information returned immediately but in the future actions it makes available. When the least-cost route to a confident answer requires a chain of such constructions, a planner that scores actions only by information obtainable within a bounded horizon cannot value the first construction: it yields no information within the horizon and is dominated by any measurement with positive information, however small. We formulate goal-directed discovery as a stochastic shortest-path problem in belief space in which constructive experiments change the downstream action graph, and prove that for every lookahead depth d there is an instance on which every myopic information-maximizing planner has an unbounded approximation ratio, and a related instance on which it never reaches the goal. The mechanism is a capability-indistinguishability lemma: within the horizon, acquiring a capability can be observationally indistinguishable from paying for a null action. This establishes capability gating as a reachability axis of difficulty distinct from curvature (submodularity) and information order (adaptivity gaps). We introduce CG-Plan, an incremental replanner with a capability-aware cost-to-go heuristic h = h_cap + h_exp. In a controlled testbed, the performance gap appears only under gating, persists for every fixed horizon, and arises when near-miss hypotheses come from a data-consistent proposer.

Ahmed Hassoon, Mark Dredze

Johns Hopkins University

Belief-Space PlanningCost-Aware InferenceAutonomous Scientific DiscoveryAutonomous Experimentation
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Aug 4, 2026

POMDPs for Autonomous Science Exploration

Autonomous exploration missions require decision-making under sensor uncertainty and computational constraints, yet integrating scientific representations into POMDP planning has remained intractable due to high-dimensional observation spaces. Information-theoretic planners overcome this by assuming deterministic observations, sacrificing the principled uncertainty quantification that POMDPs provide. We introduce the Science Hypothesis Map POMDP (SHM-POMDP), which makes science-driven belief-space planning more tractable by branching on inferred physical properties rather than raw sensor data. This preserves full sensor information through learned observation models while enabling the planner to reason jointly about navigation and scientific properties under uncertainty. On an extended RockSample domain with 50-dimensional observations, SHM-POMDP achieves 18.6% higher rewards and 32.9% reduced computation time per step than continuous-observation baselines. On realistic geologic exploration using Cuprite hyperspectral data, SHM-POMDP achieves 2.5×\times higher information gain than the best information-theoretic baseline by maintaining beliefs and replanning adaptively---reaching 80% of oracle performance using only uniform priors. These results demonstrate that integrating hierarchical probabilistic models into belief-space planning enables tractable, principled autonomous science that outperforms both traditional POMDP methods and science-aware information-theoretic approaches.

Daniel Guirguis, Nathan Wallace, Hanna Kurniawati +1

Belief-Space PlanningAI for ScienceAutonomous Scientific DiscoveryPartially Observable Markov Decision Processes
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Aug 3, 2026

Towards a new paradigm of scientific discovery with socialized artificial intelligence

Scientific discovery has advanced through successive transformations in the organization of knowledge. Observation and experimentation established the empirical foundations of science. Theory made it possible to derive general principles from particular phenomena. Computation extended inquiry into systems beyond direct observation, while data-intensive methods opened new spaces of pattern and prediction. Science now confronts a different frontier. The central challenge is no longer simply to produce more information, but to organize expanding knowledge, reasoning, and evidence into a coherent process of discovery. Here, we introduce Bridging Literature, Agents, and Zero-gap Experimentation (BLAZE), a paradigm of socialized scientific intelligence. BLAZE conceives AI not as an assistant for isolated research tasks, but as an organizational infrastructure for scientific discovery. It connects persistent knowledge, collective reasoning, empirical validation, and human judgment within a continuous research lifecycle, transforming fragmented activities into a cumulative process of inquiry, criticism, and revision. The central premise of BLAZE is that scientific intelligence does not arise from computation alone. It emerges from the sustained interaction among knowledge, hypotheses, experiments, and collective verification. By organizing humans and machines within a shared scientific process, BLAZE makes discovery more traceable, reproducible, and cumulative while preserving human creativity, judgment, and responsibility. Socialized scientific intelligence may provide a foundation for the next era of science. Its purpose is not to replace human discovery, but to extend the scale, depth, and continuity of collective scientific inquiry.

Xinjie Yao, Xingxin Xu, Xiyuan Gao +21

Baize Research · Faculty of Information Engineering and Automation, Kunming University of Science and Technology · Yunnan Key Laboratory of Artificial Intelligence, Kunming University of Science and Technology +5

AI for ScienceHuman-in-the-Loop AIAutonomous Scientific DiscoveryScientific Workflow Automation
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Aug 1, 2026

Verifier-Guided Model Discovery for Physical Dynamical Systems with Pretrained Symbolic Transformers

Reliable forecasting of nonlinear physical systems underpins scientific discovery and engineering decision-making. Yet high-fidelity simulations are prohibitively costly, and machine-learning surrogates can be opaque and encode assumptions about system dynamics, limiting generalizability. Pretrained transformers mapping synthetic ODE trajectories to equations offer interpretable alternatives, promising transfer without system-specific equation knowledge. Transferring them reliably to high-dimensional physical data, however, remains an open challenge. We develop a verifier-guided (VG) workflow around ODEFormer as a symbolic backbone, using dynamical and physical-admissibility criteria to select from a multi-trajectory candidate equation pool, enabling transfer. On canonical Van der Pol oscillators, VG outperforms the original ODEFormer workflow across held-out initial conditions. We then address vortex shedding, a phenomenon occurring in atmospheric and plasma systems of societal relevance, through coordinate reduction and symbolic discovery at fixed and varying Reynolds numbers. VG discovers fixed-parameter reduced-order equations that recover the fundamental shedding oscillator and higher harmonics without a wake-specific candidate library or prescribed Navier-Stokes structure, while the cross-parameter model generalizes to withheld regimes. Reconstruction fidelity alone did not determine symbolic discoverability, highlighting the importance of compatibility between latent dynamics and the backbone's pretraining distribution. This work establishes a verifier-guided neural-to-symbolic methodology for interpretable and physically auditable forecasting in the natural sciences.

Farbod Faraji, Francesco Belardinelli

Department of Computing, Huxley Building, Imperial College London 180 Queen’s Gate, South Kensington, London SW7 2RH, United Kingdom

Nonlinear System IdentificationAutonomous Scientific DiscoveryODE DiscoverySymbolic Regression
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Jul 31, 2026

SeekBrain: An Autonomous Multi-Agent System for Accelerating Neuroscience Discovery

Modern neuroscience relies on integrating multi-scale, multimodal datasets to uncover the neural principles underlying intelligence. However, analytical challenges posed by highly heterogeneous data and fragmented workflows increasingly constrain discoveries. Here we introduce SeekBrain, an autonomous multi-agent framework designed to accelerate neuroscience discovery through domain-grounded hierarchical planning and cross-modal data analysis. SeekBrain dynamically constructs a repertoire of analysis recipes extracted from code-paper pairs. By coupling this codified expertise with agentic planning and execution engines, the framework scalably generates hypotheses and analytical pipelines on demand. Systematic evaluation on the expert-annotated BrainArena benchmark demonstrates that SeekBrain substantially outperforms state-of-the-art agent baselines across various analysis tasks. Crucially, when deployed in real-world research, SeekBrain integrated behavioral, neural, and anatomical data to reveal structured, distributed neural representations of larval zebrafish behavior and a shared axis of regional decoding strength across the brain in a mouse decision-making task. These results establish SeekBrain as a scalable and practical tool for accelerating data-driven discoveries in neuroscience.

Jiamin Wu, Peishan Xiang, Jingyang Chen +26

Shanghai Artificial Intelligence Laboratory · The Chinese University of Hong Kong · State Key Laboratory of Brain Cognition and Brain-Inspired Intelligence Technology, Center for Excellence in Brain Science and Intelligence Technology, Chinese Academy of Sciences +3

Autonomous Scientific DiscoveryMultimodal AgentsMulti-Agent PlanningAutonomous Research Agents
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Jul 30, 2026

Can AI Follow In Einstein's Footsteps?

AI is accelerating physics discovery, but perhaps away from Einstein-level theory building. To understand this gap, we must recognize a striking trend: while being very successful, the most visible AI contributions to physics discovery appear to mirror the historical development of physics, but in reverse. Human discovery in physics progressed, in broad strokes, from ancient pattern prediction, through phenomenological laws such as Kepler's, to principle-based universal theories such as relativity and the Standard Model. On the AI side, prominent contributions to physics discovery point in the opposite direction: early milestones emphasized explicit equation-discovery methods, such as symbolic regression, whereas more recent frontier contributions are powerful predictors such as AlphaFold and GraphCast, which can be remarkably accurate yet do not provide clear theoretical understanding. If this trend continues, AI would become extraordinarily good at prediction but may struggle to ever propose its first serious contender to quantum gravity or other paradigm-level theories. We review the current landscape of AI for physics discovery and highlight a critical missing skill: the ability to pose the right questions or invent the right principles to guide the development of new theories and the tests to falsify them. This mode of discovery has driven many of the deepest advances since the 17th century, where symmetry, simplicity, and new mathematical frameworks guided theory construction before experimental tests. Equipping AI systems with such skills could move them from predicting within known frameworks to proposing the next paradigm-level discovery in physics.

Michael Shalyt, Nathan Regev, Marin Soljačić +1

Technion - Israel Institute of Technology, Haifa 3200003, Israel. · Massachusetts Institute of Technology, Cambridge MA 02139, USA.

AI for ScienceScientific Hypothesis GenerationAutonomous Scientific Discovery
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Jul 15, 2026

ReasFlow: Assisting Reasoning-Centric Scientific Discovery in Applied Mathematics via a Knowledge-Based Multi-Agent System

Recent advances in Large Language Models have fueled autonomous AI agents capable of tackling complex scientific tasks, yet existing automated research systems remain predominantly focused on empirically driven domains with quantitative benchmarks, leaving theory-driven discovery, particularly in mathematically grounded disciplines requiring rigorous proofs and synthesis of domain knowledge, largely underexplored. Key challenges include the difficulty of verifying theoretical reasoning at scale, insufficient reasoning ability for autonomous frontier exploration, and a scarcity of procedural heuristics in the literature. We introduce ReasFlow, an end-to-end autonomous agent system for reasoning-centric scientific discovery that operationalizes a collaborative paradigm where the human expert acts as Principal Investigator while the agent executes rigorous derivations as a capable graduate student. ReasFlow incorporates (i) a robust internal verification loop that audits logical coherence and corrects fundamental errors prior to human inspection, and (ii) an automated knowledge retrieval and self-improvement mechanism that proactively surfaces both declarative facts and overlooked procedural heuristics, substantially reducing expert intervention. The system unifies literature synthesis, algorithm design, theorem proving, experimentation, and manuscript preparation in a single system. Deployed to autonomously generate five complete research papers with rigorous theoretical and empirical content from minimal prompts, ReasFlow consistently achieves the highest evaluation scores among state-of-the-art open-access baselines under a curated LLM-based review rubric. ReasFlow is publicly accessible via the ReasLab platform, providing a collaborative workspace for AI-assisted theoretical research. Github repo: https://github.com/ReasLab/ReasFlow.git.

Yutong He, Daibo Li, Guohong Li +15

Peking University · University of Electronic Science and Technology of China · Beijing Normal University +2

Multi-Agent LLM SystemsAI Agents for Scientific DiscoveryAI-Assisted Mathematical DiscoveryAutonomous Scientific DiscoveryAutonomous Research Agents
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Jul 15, 2026

Automatic Ordinary Differential Equations Discovery For Biological Systems Using Large Language Model Powered Agentic System

Automatic scientific discovery has long been a goal of computational scholars - a machine that can discover nature's secrets on its own, moving computational systems beyond data-fitting tools toward the generation and refinement of mechanistic models of the universe. Recent advances in symbolic regression (SR) and large-language-model (LLM)-based agents suggest that such systems can recover equations from data, incorporate domain priors, and automate parts of the research workflow. However, most existing approaches either focus on narrow equation-discovery benchmarks or broad end-to-end automation pipelines, while biological systems remain comparatively underexplored. Here, we introduce the MEDA system, an LLM- and SR-powered agentic framework for discovering ordinary-differential-equation (ODE) models of biological and biologically inspired dynamical systems. MEDA retrieves background knowledge, defines admissible variables, generates mechanistic constraints, proposes candidate ODEs, and fits and evaluates them. We evaluate it across canonical model retrieval, reasoning-based extrapolation to unseen variants, and open-ended discovery, with and without experimental data. Across these settings, MEDA recovered the correct state variables, achieved strong structural recovery in retrieval and extrapolation tasks, and produced biologically plausible discovery-oriented models. Ablation and robustness analyses show that knowledge-guided formalization and mechanistic constraints are load-bearing components, whereas numerical fitting alone can preserve trajectory-compatible but biologically incorrect equations.

David Krongauz, Arad Zulti, Eran Segal +1

Department of Computer Science and Applied Mathematics, Weizmann Institute of Science, Rehovot, Israel · Department of Molecular Cell Biology, Weizmann Institute of Science, Rehovot, Israel · Mohamed bin Zayed University of Artificial Intelligence, Abu Dhabi, United Arab Emirates +2

Dynamical SystemsAI Agents for Scientific DiscoveryAutonomous Scientific DiscoveryODE DiscoverySymbolic RegressionOrdinary Differential Equations
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Jul 14, 2026

From Observation to Insight: Mechanistic World Models and the Quest for Autonomous Discovery

Recent advances in foundation models have transformed AI for Science, enabling remarkably accurate predictive performance across domains ranging from protein folding to weather forecasting. Yet prediction alone does not constitute scientific discovery. Scientific understanding depends on uncovering the reusable explanatory mechanisms that generate observations, whereas contemporary machine learning remains fundamentally organised around predictive mappings rather than explanatory structure. In this paper, we argue that scientific discovery is fundamentally a problem of knowledge organisation. To this end, we introduce Mechanistic World Models, a new design paradigm that places reusable mechanisms at the centre of representation, computation and learning. Drawing on insights from the philosophy of science, we derive the computational capabilities required for discovery, identify the design principles and inductive pressures that encourage explanatory knowledge to emerge, and formalise the anatomy of a mechanism-centric world model. Finally, we show how diverse research directions including mechanistic interpretability, causal representation learning, equation discovery and modular architectures capture complementary ingredients of this paradigm while lacking a unified framework. We propose Mechanistic World Models as a conceptual foundation and computational blueprint for moving AI beyond predictive forecasting towards autonomous scientific discovery.

Ingmar Posner, Anson Lei, Bernhard Schölkopf

Applied AI Lab., University of Oxford, United Kingdom. · MPI for Intelligent Systems & ELLIS Institute, Tübingen, Germany.

AI for ScienceWorld ModelsScientific DiscoveryAutonomous Scientific Discovery
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Jul 14, 2026

XScientist: A Git-Like Research Protocol for Long-Running Autonomous Scientific Discovery

Autonomous research systems can generate plausible papers while losing the decisions, failed branches, and evidence needed to inspect or continue the work. We present XScientist, a local-first, git-like protocol that treats research state, rather than a manuscript, as the unit of continuation. Hypotheses, experiment attempts, observations, claims, reviews, and handoffs are represented as typed, content-addressed objects in an exploration graph. Immutable checkpoints, explicit negative outcomes, claim-evidence closure, replay boundaries, and authority-aware gates make each transition inspectable without treating a passing integrity check as scientific truth. The protocol exports a portable Agent-Native Research Artifact (ARA) that another agent or human can inspect, fork, verify, and extend. A reference implementation integrates planning, execution, review, repair, and supervised long-running operation while preserving provenance across these stages. We evaluate the protocol with controlled artifact-integrity workloads and matched external task pilots, keeping native task performance separate from evidence and audit claims. The result is an interoperability and accountability layer for long-running autonomous science, with explicit boundaries where human judgment and independent evaluation remain necessary.

Jixiang Luo

Data ProvenanceAutonomous Scientific DiscoveryScientific ReproducibilityScientific Workflow AutomationAutonomous Research Agents
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Jul 13, 2026

An Agentic AI Scientific Community for Automated Neural Operator Discovery

We present an agentic approach to autonomous neural operator discovery based on an AI scientific community, which consists of a swarm of virtual laboratories that interact under a citation-based economy of influence. Highly-cited labs found new labs that follow their research direction and replace non-performing labs. Each virtual lab contains three agents: an LLM planner that proposes an architecture, a numerical worker that trains and measures it, and an LLM reviewer that participates in cross-lab peer review. All labs share a common vocabulary consisting of DeepONet (branch-trunk), Fourier, Transformer (attention), wavelet, and residual convolutional neural operator building blocks. We evaluate the neural operator AI scientific community on five problems, namely piecewise regression, the linear advection and Burgers 1D PDEs, and the Navier-Stokes and Darcy flow 2D PDEs, while repeating the simulation three times for each problem. The results show that the neural operator AI scientific community is capable of discovering high-accuracy, low-parameter-count neural operator architectures. All 9,623 LLM calls are logged and audited, which reveals that the virtual lab LLM planners choose to hybridize in 99.8% of their logged decisions, consistently returning multi-family hybrids. Moreover, we conducted an ablation study by replacing the LLM agents in each lab by rule-based alternatives, which caused the scientific community to collapse to non-hybridized single-family stacks in several cases, showing that LLM agency is needed to preserve diversity. The results suggest a no-free-lunch theorem for neural operators: there is no universal winner. The code, configurations, and the complete LLM transcripts are released at https://github.com/luislootx/AI-SC.

Luis Loo, Ulisses Braga-Neto

Department of Electrical & Computer Engineering Texas A&M University, College Station, TX

AI Agents for Scientific DiscoveryLLM Agent OrchestrationAutonomous Scientific DiscoveryPDE Operator LearningNeural Architecture SearchNeural Operators
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Jul 13, 2026

Toward Trustworthy Autonomous Science: A Two-Year Community Roadmap

One year ago, the AISLE roadmap argued that autonomous laboratories operated as isolated islands and proposed a grassroots network organized around five critical dimensions. The field has since moved faster than anticipated. Multi-agent systems have produced experimentally validated hypotheses, self-driving laboratories have grown more interoperable and orchestrated, reasoning-trained and domain foundation models have raised the capability ceiling, and the Genesis Mission has placed autonomous experimentation at the center of U.S. federal science strategy, with industry emerging as a primary actor. Progress has met a sobering counter-current, including a corrected flagship discovery result, benchmarks showing that agents which rival experts on closed-ended questions still complete only a fraction of open-ended research, and fabricated citations surfacing at leading venues. We read this as the defining tension of the field. Producing a candidate discovery is no longer the hard part, but verifying it is, and this asymmetry now limits autonomous science more than raw model capability. We update the roadmap around seven dimensions, revisiting the original five and elevating two former cross-cutting concerns, trust, verification, and reproducibility, and safety, security, and governance, to first-class status. We assess the original milestones (M1 through M14) as achieved, partially achieved, reframed, or open, add four new milestones (M15 through M18), and scope the path forward to a two-year horizon. The first year concentrates on interfaces, protocol adoption, and the scaffolding of verification, and the second targets federation, zero-trust coordination, and governance. Throughout, we position the grassroots network as the interoperability fabric that lets national programs, international initiatives, and commercial platforms connect rather than re-silo.

Rafael Ferreira da Silva, Milad Abolhasani, Peter Beaucage +25

Oak Ridge National Laboratory

Autonomous Scientific DiscoveryAI Agent GovernanceScientific ReproducibilityAutonomous Experimentation
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