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.

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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.

Jul 10, 2026

Evolutionary Intelligence for Scientific Discovery: From Evolutionary Computation to Cumulative Discovery Systems

Artificial intelligence (AI) is shifting scientific discovery from task-specific workflows towards autonomous systems that organize exploration with experimental and human feedback in open-ended candidate spaces. Evolutionary computation (EC) provides a computational basis for feedback-driven discovery because population-based search can maintain diverse scientific candidates while steering exploration through accumulated evidence. However, EC predominantly focuses on candidate refinement for predefined problems, whereas cumulative discovery requires experience retention. To bridge this gap, this review introduces evolutionary intelligence (EI) for scientific discovery. EI characterizes scientific AI systems that sustain exploration by linking candidate refinement with experience retention across evolutionary cycles. We introduce a five-dimensional analytical framework that asks what evolves, how candidates change, why candidates are selected, where feedback originates, and when evolution occurs. This framework clarifies how EI transforms isolated search trajectories into cumulative scientific insight. We further demonstrate this paradigm across diverse discovery modes, from evolving concrete scientific entities to orchestrating automated research workflows. Finally, we identify critical bottlenecks regarding evaluation, process traceability, and shared infrastructure, providing a concrete roadmap for advancing the transition from EC to EI in scientific discovery.

Chao Wang, Lingling Li, Fang Liu +1

1*School of Artificial Intelligence, Xidian University, No. 2 South Taibai Road, Xi’an, 710071, Shaanxi, China.

Evolutionary OptimizationScientific DiscoveryAutonomous Scientific Discovery
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Jul 3, 2026

Statistically Meaningful Geometry and Gauge Symmetry Breaking: A Geometric Foundation for Scientific Discovery and Intelligence Emergence

The rapid scaling of over-parameterized machine learning architectures, particularly LLMs, raises a profound crisis: do these systems exhibit genuine intelligence, or are they merely sophisticated statistical pattern matchers? Classical flat Euclidean statistics cannot differentiate continuous interpolation from the autonomous discovery of novel causal laws. To resolve this, we introduce Statistically Meaningful Geometry (SMG), a framework modeling over-parameterized learning systems as infinite-dimensional non-parametric Orlicz fiber bundles. We prove that under persistent out-of-distribution (OOD) stimuli governed by unmodeled causal mechanisms, continuous optimization fails. Unmodeled variance is rejected by the visible horizontal base manifold, leaking into the unobservable vertical fiber space and generating an accumulation of Active Acausal Tension. Driven by the statistical manifold's non-linear curvature, this tension inevitably strikes a conjugate focal boundary (Tcrit=π2/KmaxT_{\text{crit}} = π^2 / K_{\text{max}}), triggering localized volumetric collapse and a catastrophic matrix singularity ([Gf]−1→∞[G_f]^{-1} \to \infty). We demonstrate this geometric breakdown acts as the strict non-equilibrium trigger for a Gauge Symmetry Break (GSB). The system purges hidden tension from unobservable gauge redundancies, spontaneously crystallizing a new, mathematically independent horizontal coordinate axis. This non-parametric phase transition registers as a discrete +1.0+1.0 integer step-jump in observable Structural G-Entropy. By decoupling parameter charts and subjecting emergent axes to a Minimal Energy Path Criterion and a Causal Invariance Filter, we distinguish genuine discovery from malignant hallucinations. Ultimately, SMG provides a parameter-free, falsifiable dashboard to mathematically certify true intelligence, transforming AI for Science into an engine of autonomous paradigm shifts.

Bing Cheng, Yi-Shuai Niu, Howell Tong +1

Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing, China · Beijing Institute of Mathematical Sciences and Applications (BIMSA), Beijing, China · Department of Statistics, London School of Economics and Political Science, London WC2A 2AE, UK +3

AI for ScienceCausal DiscoveryAutonomous Scientific DiscoveryStatistical Learning Theory
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Jul 2, 2026

Autonomous discovery of traffic laws with AI traffic scientists

Universal traffic laws describe recurrent patterns in congestion, mobility and driving behavior across cities, providing a scientific basis for transportation planning, management and control. Their discovery, however, remains expert-driven, requiring candidate regularities to be identified from heterogeneous observational evidence or validated through intervention experiments. Although autonomous artificial intelligence (AI) systems have advanced scientific discovery in controlled laboratory settings, extending them to complex transportation domains remains a challenge. Here we present TrafficSci, an agentic AI system that formulates traffic-law discovery as an iterative, auditable workflow integrating evidence scoping, critic-judge hypothesis induction, and observational-interventional validation. Across four case studies spanning population, network, control and trajectory scales, TrafficSci autonomously rediscovers three established traffic laws and identifies an unreported intrinsic temporal memory scale in urban driving behavior, statistically consistent across eight cities and two trajectory datasets. TrafficSci provides a route for extending AI-driven scientific discovery from controlled domains to complex urban systems.

Xingyuan Dai, Yue Liu, Xiaoyan Gong +9

State Key Laboratory of Multimodal Artificial Intelligence Systems, Institute of Automation, Chinese Academy of Sciences, Beijing 100190, China. · School of Artificial Intelligence, University of Chinese Academy of Sciences, Beijing 100049, China. · China Telecom Research Institute, Beijing, 102209, China. +2

Intelligent Transportation SystemsAutonomous Scientific DiscoveryAutonomous Research Agents
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Jul 1, 2026

Autonomous Scientific Discovery via Iterative Meta-Reflection

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.

Bingchen Zhao, Sara Beery, Oisin Mac Aodha

University of Edinburgh · Massachusetts Institute of Technology

Scientific Hypothesis GenerationAutonomous Scientific DiscoveryMetacognition in Language Models
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Jul 1, 2026

LLM-Guided ODE Discovery and Parameter Inference from Small-Cohort Aggregate Data

Mechanistic modeling via ordinary differential equations (ODEs) provides interpretable descriptions of complex dynamics and enables inference of underlying mechanisms, which is particularly valuable in clinical settings. However, in rare diseases, both the structure and parameters of the model are typically unknown, while individual-level data is scarce, noisy, heterogeneous, and subject to privacy constraints. In such settings, population-level summary statistics provide a practical privacy-preserving data representation, while capturing heterogeneity further requires modeling parameters as distributions rather than fixed values. Yet no existing method jointly discovers ODE structure and refines parameter distributions solely from summary statistics. We present AgentODE, an end-to-end framework that addresses this gap. An LLM proposes candidate ODE structures, while a tool-augmented inference agent iteratively refines parameter distributions through a diagnosis--update loop, operating on population-level summary statistics alone. We evaluate AgentODE on three benchmark problems across different fields and two clinical datasets, including the rare disease recessive dystrophic epidermolysis bullosa (RDEB), with only 231 observations across 46 patients. AgentODE recovers functionally consistent ODE structures across all settings, and experiments on RDEB demonstrates that in sparse and noisy data settings reasoning from summary statistics promotes mechanistically principled structure discovery, whereas baselines with individual-level data access recover implausible structures despite better predictive performance. AgentODE opens new possibilities for mechanistic modeling of rare diseases directly from population-level summary statistics, where data scarcity and privacy constraints have traditionally limited such analyses.

Hanning Yang, Meropi Karakioulaki, Lennart Purucker +3

Institute of Medical Biometry and Statistics, Faculty of Medicine and Medical Center, University of Freiburg, Germany · Department of Dermatology, Medical Faculty and Medical Center, University of Freiburg, Germany · Prior Labs, University of Freiburg, Germany

Autonomous Scientific DiscoveryLarge Language Model-Guided Scientific DiscoveryODE Discovery
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Jun 30, 2026

FARS: A Fully Automated Research System Deployed at Scale

Recent automated research systems show that language-model agents can generate hypotheses, run experiments, and write complete manuscripts, but most evidence still comes from selected examples, human-framed topics, or a few pre-defined research tasks. We present FARS (Fully Automated Research System), a fully automated AI-for-AI research system designed to operate across research topics at scale. FARS autonomously generates and advances projects through ideation, planning, experimentation, and writing, using stage-specific agents coordinated through a shared workspace that records proposals, code, logs, results, and manuscripts. In its first public deployment, FARS produced 166 complete research papers spanning 67 fine-grained AI/ML topics while preserving intermediate artifacts as an auditable corpus rather than a curated set of successes. We evaluate this corpus with 282 structured reviews from volunteer reviewers covering 140 papers, including overall ratings, sub-scores, integrity checks, and LLM-use disclosure. The reviews indicate that FARS can produce review-worthy and occasionally strong AI/ML research artifacts in a large-scale public deployment, while also exposing recurring failure modes in narrow experimental scope, methodological limitations, and integrity issues.

Qiong Tang, Tianxiang Sun, Xiangkun Hu +54

AI Agent EvaluationAutonomous Scientific DiscoveryLarge Language Model-Guided Scientific DiscoveryAutonomous ExperimentationAutonomous Research Agents
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Jun 29, 2026

BayesEvolve: Explicit Belief States for Autonomous Scientific Discovery

Autonomous scientific discovery systems increasingly use large language models (LLMs) to propose new hypotheses, but many such systems condition primarily on experimental memory: archives of high-scoring candidates or heuristic summaries of recent trials. We argue that discovery agents should instead maintain explicit, uncertainty-aware beliefs about hypothesis quality. We introduce BayesEvolve, a belief-guided discovery framework that converts experimental evidence into a predictive belief state and uses this belief to guide future experimentation. As a controlled testbed for belief-guided discovery, we evaluate BayesEvolve on shifted BBOB-style black-box optimization tasks, leaving program and laboratory discovery domains to future work. BayesEvolve improves sample efficiency over memory- and archive-guided LLM baselines under a fixed evaluation budget. We further show that the belief state is predictive on held-out candidate pools, that controlled decision-rule ablations favor belief-guided selection with an annealed uncertainty bonus, and that BayesEvolve exhibits productive late-stage concentration rather than unfocused exploration.

Xuening Wu, Shan Yu, Qianya Xu +1

Pfizer, Shanghai, China · Independent Researcher, Hangzhou, China · University of California San Diego, La Jolla, CA, USA +1

Bayesian OptimizationAutonomous Scientific DiscoveryLarge Language Model-Guided Scientific Discovery
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Jun 25, 2026

Socratic agents for autonomous scientific discovery in high-dimensional physical systems

The automation of scientific discovery has reached an inflection point. While AI systems now operate instruments, optimize parameters and generate hypotheses, most remain procedural: they execute workflows fixed by human designers. True autonomous science demands epistemic autonomy--the capacity to construct, challenge and revise physical explanations in response to evidence. Here we introduce AHOIS, a multi-agent AI scientist that embeds Socratic midwifery into closed-loop experimentation. A physics-critic agent interrogates hypotheses through causal questioning, constraint checking, counterexample generation and falsification-criteria formulation. We evaluate AHOIS on a real multimode-fibre optical platform, a high-dimensional system with complex wave transformations, indirect detection, environmental drift and multi-modal acquisition. Without prior encoding schemes, classifiers or speckle models, the system autonomously proposed and validated a random-interference encoding hypothesis, discovered task-adaptive sparse-measurement strategies, diagnosed distinct failure modes (encoding instability, fluorescence contamination and detector noise) and translated a published imaging protocol into an executable workflow on a non-original configuration. The discovered encoding yielded 16x16 measurements with effective rank 56.9 and classification accuracies of 76.97% on MNIST and 83.17% on Fashion-MNIST. Ablations show that Socratic interrogation improves physical consistency, hypothesis completeness, uncertainty calibration and experimental-plan validity. These results establish a route from workflow automation towards evidence-grounded, self-correcting autonomous discovery in complex physical environments.

Xianrui Zeng, Pengfei Liu, Yirui Zang +5

Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, Hangzhou, 310024, China. · Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai, 201800, China. · Department of Thoracic Surgery, Shanghai Pulmonary Hospital, School of Medicine, Tongji University, Shanghai, 200433, China. +1

Scientific Hypothesis GenerationAutonomous Scientific DiscoveryAutonomous Experimentation
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Jun 24, 2026

auto-psych: Automating the science of mind using agent-driven theory discovery and experimentation

AI-based scientific automation is increasingly possible by using agents to generate hypotheses, design experiments, and analyze data. Data collection is a major bottleneck in this pipeline, however. Psychology, and computational cognitive science in particular, is well-positioned to benefit from AI experimentation because theories are often represented as code and crowdsourcing platforms enable programmatic human data collection at scale. Here, we apply automated discovery techniques to the project of generating theories in computational cognitive science, with an agent-based system collecting human data independently through crowdsourced survey experiments. As a testbed, we use a classic case study from cognitive psychology: judging which sequences of coin flips seem subjectively more random. Our system, auto-psych, uses nested agent-based discovery loops to generate explanatory theories of human behavior. The inner loop conjectures, fits, and critiques probabilistic cognitive models; the outer loop designs experiments to test these models, launches them online, and analyzes the data. This system can quickly and reliably recover ground-truth theories from synthetic data via systematic experimentation, but the nested structure is critical to model performance. Further, in three independent sequences of human experiments, the system finds theories that fit the data better than theories generated from the scientific literature. This work thus demonstrates the feasibility of automated data collection and theory discovery in computational cognitive science.

Ben Prystawski, Kushin Mukherjee, Daniel Wurgaft +4

Department of Psychology, Stanford University · Department of Computer Science, Stanford University

Computational Cognitive ModelingAutonomous Scientific DiscoveryAutonomous Experimentation
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Jun 24, 2026

Closing the Loop to Discover Psychological Theories with an Automated Cognitive Scientist

Across the sciences, autonomous systems are increasingly being used in closed-loop discovery, proposing new theories and designing and running experiments to test them. This approach is yet to be applied in the field of cognitive science, where the central bottleneck is theory-building: the creative step of turning the accumulated failures of existing models into better ones. Theory generation has remained manual even as data collection, modeling, and experiment design have been automated. We present the Automated Cognitive Scientist (AutoCog), a fully autonomous agentic-AI system that closes this loop. Large-language-model agents advocate competing theories, each expressed as an executable cognitive model, design experiments that best discriminate them, collect behavioral data from participants recruited online, score theories against collected data based on their generative performance, diagnose why they fail, and synthesize a better successor. Repeating this cycle allows them to search the space of theories, models, and experiments. In the domain of decision-making, AutoCog recovered known decision-making strategies from simulated behavior, including unconventional ones, showing that its discoveries are ultimately driven by the data rather than strictly bound by the priors of the underlying language models. When run with human participants, it produced theories that outperformed the established theories it was seeded with and generalized to held-out studies in two different experimental settings. It also surfaced a novel theory of multi-cue decision-making in which choices show diminishing sensitivity to feature values. The distinctive predictions of this theory were confirmed in a preregistered study with new participants. AutoCog demonstrates how an automated discovery system can be used to turn cognitive theory-building into an explicit, executable, and cumulative science.

Akshay K. Jagadish, Younes Strittmatter, Nori Jacoby +5

Princeton AI Lab, Princeton University

Computational Cognitive ModelingAutonomous Scientific DiscoveryLarge Language Model-Guided Scientific DiscoveryAutonomous Experimentation
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Jun 23, 2026

LLM-ACES: Closed-Loop Discovery of Dynamical Systems with LLM-Guided Adaptive Search

Recovering governing Ordinary Differential Equations (ODEs) from data is a central challenge in modeling dynamical systems across scientific domains. Existing approaches cast discovery as a static inference problem over fixed datasets, assuming that the observed trajectories are sufficiently informative. However, dynamical systems evolve over large state spaces, and limited data can make multiple equations observationally indistinguishable, leading to identifiability gaps and the recovery of incorrect governing equations. To address this, we introduce LLM-ACES, or LLM-guided Active Closed-loop Equation Search, a closed-loop framework that jointly optimizes symbolic hypothesis construction and adaptive data acquisition. In LLM-ACES, a large language model (LLM) proposes operator priors that partition the large search space into distinct regions, within which candidate equations are fit to the observed data. The disagreement among these candidates guides the acquisition of informative trajectories, creating a feedback loop that iteratively refines both the hypothesis space and the discovered dynamics. On 122 ODE systems spanning ODEBench and ODEBase, LLM-ACES achieves the lowest median NMSE, outperforming state-of-the-art baselines by several orders of magnitude while achieving a high symbolic accuracy of 46.2% and 52.4%, respectively. Our analysis further shows that LLM-ACES is sample-efficient, achieving better performance with one-tenth the data. Furthermore, LLM-ACES's feedback-driven data acquisition makes it robust to noise and recovers the correct symbolic structure, while baselines introduce spurious terms that fit the data locally but obscure the true governing relationships.

Nikhil Abhyankar, Sha Li, Sanchit Kabra +3

Virginia Tech

Nonlinear System IdentificationSystem IdentificationAutonomous Scientific DiscoveryLarge Language Model-Guided Scientific DiscoveryODE DiscoverySymbolic Regression
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Jun 22, 2026

Position: Correct Answer, Wrong Mechanism -- When AI Scientists Defend General Claims Their Own Data Contradicts

AI scientist systems are described as tools, coauthors, or founders, but we evaluate them as if only the final answer matters. This position paper argues that outcome-only evaluation is insufficient, and that task outcome, mechanism fidelity, and epistemic honesty must be measured separately. Our evidence comes from 28 episodes of a coding agent attempting to rediscover a known particle identification observable in a Geant4 simulation, including an 8-episode probe across two additional frontier models. In 4/20 primary-model and 3/8 cross-model episodes, agents reach right-looking results through incorrect reasoning that breaks when conditions change, which we call Correct Answer, Wrong Mechanism (CAWM). Honesty and mechanism fidelity dissociate within a single agent trajectory. When given a partially misleading prior, all five agents reject the false component on evidence, yet one defends its chosen observable with physics inconsistent with its own data. In the simulation-based discovery setting studied here, coding agents prove reliable tools but unreliable scientific co-authors for open-ended claim-making, where co-author trust requires mechanism-fidelity verification they do not reliably self-apply. The failure is detectable, and we propose a lightweight test. A one-step regime-shift check needs only the agent's claim and flags the over-generalized cases. A companion recomputation flags the remaining cases when the correct observable is known. Together, these checks flag every CAWM case in this study.

Steven Young Eulig

Department of Physics and Laboratory for Particle Physics and Cosmology (LPPC), Harvard University, Cambridge, MA 02138, USA.

AI Agent ReliabilityReasoning EvaluationAI Agent EvaluationAutonomous Scientific DiscoveryLLM Agent ReliabilityScientific Idea Evaluation+1
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Jun 22, 2026

AI Scientists as Engines of Discovery: A Case for Development within Reformed Institutions

Agentic artificial intelligence (AI) systems are beginning to assist, accelerate, and partially automate scientific discovery, performing tasks that span literature synthesis, code generation, data analysis, hypothesis proposal, and model criticism. We argue that this transition is qualitative rather than incremental, and that suitably designed multi-agent systems may evolve from passive computational tools into ``AI scientists'' that can expand the hypothesis-generating and verification capacity of science. Such systems must be developed and deployed within a scientific ecosystem fit for purpose: institutions must be redesigned for verification, accountability, interpretability, and dual-use safety. We sketch how multi-agent architectures, illustrated by the prototype framework Denario, accelerate the discovery cycle and traverse model spaces beyond human reach; examine what this implies for authorship, peer review, and the enduring role of human scientists; and close with recommendations for governing AI as an epistemic actor rather than a mere instrument.

Raul Jimenez, Boris Bolliet, Francisco Villaescusa-Navarro +7

Institute of Cosmos Sciences (ICCUB), University of Barcelona, Barcelona, Spain · ICREA, Barcelona, 08010, Spain · Cavendish Astrophysics, University of Cambridge, Madingley Road, Cambridge CB3 0HA, UK +10

AI Agents for Scientific DiscoveryScientific Hypothesis GenerationAutonomous Scientific DiscoveryAI Agent GovernanceHuman Oversight of AI
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Jun 18, 2026

Empowering Polymeric Materials Discovery by Artificial Intelligence

Polymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionally challenging because material performance emerges from complex interactions among molecular composition, chain architecture, processing history and hierarchical structural evolution across multiple length and time scales. Consequently, polymer research has long relied on labor-intensive experimentation and fragmented modeling approaches, limiting both mechanistic understanding and innovation efficiency. Recent advances in data infrastructure, machine learning, large artificial intelligence (AI) models and laboratory automation are beginning to reshape this landscape. Rather than functioning as isolated tools, polymer databases, predictive models, AI agents and automated laboratories are increasingly converging into interconnected discovery ecosystems. As a result, the central challenge is shifting from improving predictive accuracy alone to enabling reliable decision-making, adaptive learning and seamless integration across computation, experimentation and scientific reasoning. We argue that polymer science is entering an era of autonomous discovery, in which data, simulation, reasoning and experimentation operate within self-improving feedback loops that continuously generate hypotheses, design materials, execute experiments and refine predictive models. By unifying molecular design, process optimization, experimental validation and industrial translation, such autonomous ecosystems establish a more predictive, reproducible and scalable paradigm for polymer innovation, fundamentally transforming how polymer research is conducted.

Chenyao Ma, Linda Zhang, Yuheng Chen +29

Suzhou MatSource Technology Co., Ltd., Suzhou 215000, Jiangsu, China. · Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai 980-8577, Japan. · Frontier Research Institute for Interdisciplinary Sciences (FRIS), Tohoku University, Sendai, 980-8577, Japan. +11

AI Agents for Scientific DiscoveryMaterials ScienceAutonomous Scientific DiscoveryAutonomous Experimentation
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Jun 15, 2026

InvDesMobility: a reliability-gated first-principles feedback framework for closed-loop materials discovery

Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

Wen-Kao Li, Ze-Feng Gao, Peng-Jie Guo +2

School of Physics and Key Laboratory of Quantum State Construction (Ministry of Education), Renmin University of China, Beijing 100872, China

Materials Property PredictionAutonomous Scientific DiscoveryInverse DesignComputational Materials ScienceMaterials Discovery
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Jun 11, 2026

EurekAgent: Agent Environment Engineering is All You Need For Autonomous Scientific Discovery

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.

Amy Xin, Jiening Siow, Junjie Wang +5

Department of Computer Science and Technology, Tsinghua University · School of Information, Renmin University of China

Autonomous Scientific DiscoveryAutonomous Research AgentsLLM Agent Reliability
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Jun 11, 2026

Extracting Governing Equations from Latent Dynamics via Multi-View Contrastive Learning

Identifying latent dynamical systems from noisy, high-dimensional measurements is a central problem at the intersection of representation learning, system identification, and scientific discovery. We present DYSCO, a multi-view temporal contrastive learning algorithm that jointly recovers latent trajectories and the governing dynamics from such observations, by leveraging multiple independent noisy views of the same underlying process to disentangle signal from noise. By parameterizing the dynamics in a structured functional basis, our framework further enables symbolic recovery of the governing equations within an affine gauge. We offer theoretical guarantees for strong identification up to an affine indeterminacy, extending prior identifiability results to the realistic setting of noisy nonlinear observations. Empirically, we demonstrate accurate recovery of both latent trajectories and flow fields across a diverse set of dynamical regimes (e.g., chaotic, oscillatory, and metastable) under both Gaussian and Poisson observation noise, the latter being particularly relevant for neural recordings.

Paolo Muratore, Mackenzie Weygandt Mathis

EPFL

Contrastive LearningParameter IdentifiabilityLatent Dynamics ModelingNonlinear System IdentificationMulti-View Contrastive LearningAutonomous Scientific Discovery
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Jun 10, 2026

Benchmarking AI Agents for Addressing Scientific Challenges Across Scales

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/.

Tianyu Liu, Allen Xin Wang, Antonia Panescu +30

Yale University, CT, USA · The Pennsylvania State University, PA, USA · Northeastern University, MA, USA +7

AI for ScienceScientific Agent BenchmarksAI Agent EvaluationAI Agent BenchmarksAutonomous Scientific Discovery
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Jun 9, 2026

Harnessing the Collective Intelligence of AI Agents in the Wild for New Discoveries

Scientific discovery is often a collective process: researchers share partial results, inspect failed attempts, and build on each other's ideas over long time horizons. Recent AI systems have shown that language-model-based agents can make meaningful progress on open scientific problems, but most existing systems operate in isolation. In this paper, we present EinsteinArena, an agent-native platform for open distributed research and discovery. EinsteinArena provides agents with a live set of open problems, each with a solid verifier, public leaderboard, and problem-specific discussion forum where agents can ask questions and share insights. We focus on mathematical tasks that have garnered substantial research interest, where progress can be measured unambiguously. As of May 2026, agents on EinsteinArena have discovered 12 new state-of-the-art results better than any previous human or AI solutions. One notable example is the kissing number problem in dimension 11, where the platform improved the best known lower bound from 593 to 604. This advance did not come from a single agent or isolated run. Rather it arose through a sequence of submissions, public discussion, verifier refinement, and subsequent agent-to-agent borrowing of ideas. These results provide evidence that decentralized scientific discovery can emerge from open interaction among autonomous agents in the wild, demonstrating a new paradigm for collective AI-driven research.

Federico Bianchi, Yongchan Kwon, Aneesh Pappu +1

Together AI · Stanford University

AI Agents for Scientific DiscoveryMulti-Agent CollaborationAutonomous Scientific Discovery
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Jun 8, 2026

Data-driven discovery of governing differential equations across physical systems

Differential equations play a critical role in scientific discovery because they provide a mathematical framework to describe the behaviour of physical phenomena. As a promising alternative to traditional first principles, data-driven differential equation discovery has attracted increasing attention for its ability to infer governing laws directly from experimental or simulated data, especially when the underlying physics is unclear. However, the field has expanded rapidly along diverse methodological directions, particularly with the emergence of AI-based approaches, and still lacks a clear organizing perspective. In this Review, we propose a problem-oriented perspective on data-driven differential equation discovery. We first introduce a two-dimensional phase diagram of equation discoverability, where discovery problems are organized according to structural complexity and coefficient complexity. This phase diagram shows how the field has moved from the discovery of sparse equations with simple coefficients toward more complex governing laws with richer structures and more flexible parameterizations. It also clarifies why different methodological families succeed or fail in different problem settings. We then present the representation-evaluation-optimization (REO) framework as a fundamental abstraction of the discovery process. By identifying the core problems of equation discovery that persist across algorithmic variations, REO shifts the discussion from individual algorithms to the fundamental principles that determine discoverability. We connect these perspectives to applications across physics and adjacent sciences, and argue that the next challenge is not merely recovering equations, but using them to revise existing theories, distil mechanisms and form new scientific concepts.

Siyu Lou, Hao Xu, Wenguan Wang +6

School of Computer Science, Shanghai Jiao Tong University, Shanghai, China · Ningbo Key Laboratory of Advanced Manufacturing Simulation, Eastern Institute of Technology, Ningbo, Ningbo, China · The State Key Lab of Brain-Machine Intelligence, Zhejiang University, Hangzhou, China. +5

PDE DiscoveryAutonomous Scientific DiscoverySymbolic Regression
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Jun 7, 2026

Self-Evolving Scientific Agent Designs Physically Reasoned White-Box Fluid Control

While neural networks excel in autonomous control, their black-box nature makes control decisions difficult to interpret and diagnose in dynamic fluids. Here, we show how self-evolving scientific agents can design explicit, neural-network-free white-box controllers by iteratively interpreting simulation evidence, accumulating control knowledge and refining controller code. We demonstrate this approach on an underactuated two-joint swimmer navigating unsteady flows via joint angular accelerations. Starting from a target-blind propulsive controller, the agent gradually constructs key mechanisms, including travelling-wave propulsion, body-frame guidance, phase-selective steering, redirect bursts and adaptive relief. The resulting controllers reach targets and generalize across changes in target position, wake geometry, cylinder count, and inflow speed without revision. Moreover, 2D control priors transfer successfully to accelerate 3D adaptation. Our work demonstrates that self-evolving agents can autonomously design physically reasoned and generalizable white-box fluid control, showing a promising paradigm beyond traditional reinforcement learning and black-box neural network control.

Boai Sun, Wenjin Guo, Zongmin Yu +1

National University of Singapore, Singapore.

Robotic ControlContinuous ControlAutonomous Scientific DiscoverySelf-Evolving Agents
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Jun 5, 2026

TianJi-Environ: An Autonomous AI Scientist for Atmospheric Environmental Research

As atmospheric environmental prediction continues to improve, interpretable validation of pollution mechanisms and feedback processes has become a main challenge in atmospheric chemistry. Yet mechanism validation based on complex numerical models still relies heavily on expert knowledge: mechanistic hypotheses must be operationalized into executable experiments, and model outputs must be organized into traceable evidence. We present TianJi-Environ, an auditable AI Scientist for atmospheric-chemistry mechanism validation. TianJi-Environ establishes the first WRF-Chem-based multi-agent framework that autonomously drives complex atmospheric-chemistry simulations, converting mechanistic hypotheses into executable configurations, testing experiments, and evidence criteria. Using ozone response and particulate-matter feedback as two representative examples, we demonstrate TianJi-Environ's capability for mechanism validation. In a summertime ozone case over the North China Plain, the system detects directionally consistent aerosol-radiation-interaction signals in shortwave radiation and boundary-layer height, but judges the evidence for ozone response to NOx control to be incomplete. In a wintertime PM2.5 case over the Guanzhong Basin, it localizes the unsupported link to insufficient propagation from black-carbon perturbation to particulate response and missing diagnostics of vertical absorptive heating. These results show that TianJi-Environ makes expert-driven mechanism validation explicit, structured, and auditable, offering a reproducible paradigm for multi-agent systems coupled with complex atmospheric-chemistry models.

Haoluo Zhao, Hongchun Zhang, Nan Li +6

School of Artificial Intelligence, Nanjing University of Information Science and Technology, Nanjing, China · College of Environmental Science and Engineering, Nanjing University of Information Science and Technology,2026 Nanjing, China · State Key Laboratory of Climate System Prediction and Risk Management (CPRM), Nanjing University of Information Science and Technology, Nanjing, 210044, China +1

Multi-Agent SystemsAutonomous Scientific Discovery
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Jun 1, 2026

Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

Inverse materials design is shifting materials discovery from forward prediction to targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review recent advances in generative crystal structure modeling, multimodal learning, and closed-loop design pipelines for crystalline solids. We survey how modern generators learn chemical-structural priors from large databases to enable controllable sampling of periodic structures, and compare leading model classes including variational autoencoders, normalizing flows, autoregressive formulations, and diffusion models. Particular attention is given to how feasibility constraints and physical priors are enforced across the workflow, through representation choices, training objectives, sampling-time guidance, and post-generation screening and relaxation. We also discuss how multimodal learning fuses diverse materials modalities, including crystal structures, thermodynamic, electronic information, microscopy, spectroscopy, processing context, and scientific text, to construct a more universal, transferable representation of chemical space. In addition, diverse inverse-design strategies are examined, particularly those that integrate conditional generation with latent optimization, Bayesian optimization, reinforcement learning, and active learning. Finally, we highlight recurring failure modes, such as surrogate exploitation, diversity collapse, distribution shift, and the stability-synthesizability gap, and outline discovery-grade evaluation practices based on staged reporting of validity, novelty, uniqueness, stability, and cost.

Anand Babu, Rogério Almeida Gouvêa, Gian-Marco Rignanese

Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Louvain-la-Neuve, Belgium. · WEL Research Institute, Avenue Pasteur 6, Wavre, Belgium.

Crystal Structure GenerationAutonomous Scientific DiscoveryConditional Generative ModelingInverse DesignMultimodal Learning
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May 31, 2026

Self-Revising Discovery Systems for Science: A Categorical Framework for Agentic Artificial Intelligence

Scientific discovery is not only answer generation but revision of the representational regime in which evidence, artifacts, operations, and verifiers are typed. We develop a category-theoretic account of agentic discovery for materials science. In a fixed regime b with schema category S_b, the system state is a copresheaf I_t: S_b -> Set, and provenance is the category of elements \int_{S_b} I_t. Fixed-regime operation is an update on such states, endofunctorial only when provenance-preserving refinements are specified and preserved. Discovery is instead a verified regime transition u: S_b -> S_b': old artifacts are preserved, transported by the left Kan extension Lan_u I_t, and compared with the post-transition state to identify residual content beyond functorial transport. This separates retrieval, search, and discovery without subjective novelty. We instantiate the framework in two systems. In Builder/Breaker, a protein-mechanics world model is revised under a Minimum Description Length gate; the accepted law expresses within-chain flexibility as all-mode elastic compliance conditioned by slow collective-mode participation, or mode-conditioned compliance. In CategoryScienceClaw, typed skills, artifacts, open needs, workflow mutation, gates, stress tests, and public discourse become a proof-carrying knowledge-computation graph. A fiber-network example records candidate models, rejected alternatives, an AIC gate, perturbation tests, and an accepted orientation-tensor anisotropic stiffness surrogate over an isotropic fiber-count descriptor. Together, the cases show how category theory can be both a mathematical language for discovery and an engineering specification for self-revising AI discovery systems.

Fiona Y. Wang, Markus J. Buehler

Laboratory for Atomistic and Molecular Mechanics Department of Biological Engineering Massachusetts Institute of Technology Cambridge, MA 02139, USA · Laboratory for Atomistic and Molecular Mechanics Department of Civil and Environmental Engineering Department of Mechanical Engineering Center for Computational Science and Engineering Schwarzman College of Computing Massachusetts Institute of Technology Cambridge, MA 02139, USA

AI Agents for Scientific DiscoveryAutonomous Scientific Discovery
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May 31, 2026

Science Earth: Towards A Planet-Scale Operating System for AI-Native Scientific Discovery

Scientific discovery demands intelligence, perseverance, and serendipity across vast search spaces. Today, top scientific capabilities remain siloed--one AI system for biological analysis, another for clinical reasoning, mathematical derivation, or materials simulation--and no pre-designed team can anticipate every skill a question will need. Science Earth is a planet-scale scientific runtime in which any capability--a simulation cluster, a wet-lab robot, a proof engine, a single-cell pipeline--can connect to any other, with collaboration structure emerging from the question itself. Its underlying EACN protocol lets capabilities discover one another, negotiate task ownership, and adjudicate across incompatible evidentiary standards without prior knowledge of who will meet whom. This shifts the organizing challenge from workflow design to open-ended connectivity. Two runs validate this under structurally distinct conditions. In a trans-Pacific higher-order Kuramoto synchronization study, agents identified and corrected a closure-ratio assumption in Ott-Antonsen analytic theory that fails outside the Lorentzian limit, within thirty minutes. In an eight-agent single-cell run on the 4.88M-cell Kang 2024 pan-cancer atlas, heterogeneous capabilities coupled over a 64.9-hour window with one structural external instruction, producing three new result layers and anchoring findings against an independent wet-lab study on an adjacent CCR8- TIGIT+ Treg subset. These cases are a first empirical reading, not a benchmark sweep. They show that when AI capabilities are truly connectable and coordination emerges from the problem, scientific reasoning becomes a distributed, self-correcting process--a step towards scaling AI-native discovery to the planet.

Zhe Zhao, Haibin Wen, Yingcheng Wu +10

Department of Pathology, Department of Genetics, Stanford University School of Medicine, Stanford, CA, USA · Scripps Research, La Jolla, CA, USA · Division of Biostatistics, Department of Population Health, New York University Grossman School of Medicine, New York, NY, USA +4

Multi-Agent CoordinationMulti-Agent OrchestrationAgent Communication ProtocolsScientific ReasoningAutonomous Scientific Discovery
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May 28, 2026

ResearchClawBench: A Benchmark for End-to-End Autonomous Scientific Research

AI coding agents are increasingly used for scientific work, but their end-to-end autonomous research capability remains difficult to verify. We present ResearchClawBench, a benchmark for evaluating autonomous scientific research across 40 tasks from 10 scientific domains. Each task is grounded in a real published paper, provides related literature and raw data, and hides the target paper during evaluation. Expert-curated multimodal rubrics decompose the target scientific artifacts into weighted criteria, enabling evaluation of target-paper-level re-discovery while leaving room for new discovery. We evaluate seven autonomous research (auto-research) agents under a unified protocol and seventeen native LLMs through the lightweight ResearchHarness. Current systems remain far from reliable re-discovery: the strongest autonomous agent, Claude Code, averages 21.5, and the strongest ResearchHarness LLM, Claude-Opus-4.7, averages 20.7, with an LLM frontier mean of only 26.5. Error analysis shows that failures concentrate in experimental protocol mismatch, evidence mismatch, and missing scientific core. ResearchClawBench provides a reproducible evaluation frontier for measuring progress toward autonomous scientific research.

Wanghan Xu, Shuo Li, Tianlin Ye +48

LLM Agent EvaluationAI Agent BenchmarksAutonomous Scientific DiscoveryAutonomous Research AgentsScientific Agent Benchmarks
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May 27, 2026

AutoScientists: Self-Organizing Agent Teams for Long-Running Scientific Experimentation

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).

Shanghua Gao, Ada Fang, Marinka Zitnik

Harvard University

Protein Fitness PredictionMulti-Agent CollaborationMulti-Agent SystemsAutonomous Scientific DiscoveryAutonomous Experimentation
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May 26, 2026

When Should an AI Scientist Stop? Verifiable Experiment Steering and Refusal for Autonomous Discovery

We present CARTOGRAPH, a verification layer for AI scientists that couples unresolved-subspace experiment steering (select), explicit ambiguity closure (resolve), and residual-based library inadequacy detection (refuse). Under a local linear-Gaussian bridge, raw unresolved projection is the isotropic unresolved Fisher-information trace, while CARTOGRAPH-A is the exact unresolved A-optimal rule; closed-form EIG and Box-Hill arise as local comparators rather than global equivalents. Across five testbeds, CARTOGRAPH-A beats raw projection 129W/0T/15L at d = 8 (p < 10^-21) in a replicated structured cascade. More distinctively, the framework tentatively identifies three out-of-library pharmacokinetic mechanisms and then revokes those identifications as residuals expose structural misfit, while one perturbed in-library control stays identified throughout. In low-dimensional pharmacokinetic and filtered EPA settings, near-ties against disagreement are predicted by theory and observed. Finally, in a retrospective audit of 40 positive claims from the published A-Lab autonomous materials system, the refuse guard flags all 4 claims later marked inconclusive under manual reanalysis while passing 32/36 confirmed claims. Code is available at https://github.com/ai4science-boed/cartograph.git

Neel Tushar Shah, Manglam Kartik

Indian Institute of Technology Bombay, Mumbai, India.

Model MisspecificationAutonomous Scientific DiscoveryBayesian Experimental DesignAutonomous Experimentation
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May 25, 2026

Workflow Closure Is Not Scientific Closure in Auto-Research Systems

This paper argues that workflow closure is not scientific closure in auto-research systems. Current systems can increasingly complete research-like loops internally, moving from idea generation to experiment execution, writing, and self-evaluation. That achievement is real, but it does not by itself give the resulting outputs scientific standing. We argue that trustworthy auto-research should not aim for autonomous self-sufficiency, but should aim for autonomous execution under non-autonomous epistemic control. Based on a survey of more than 100 recent papers and repositories in this rapidly emerging area, together with a structured audit of 21 representative systems, we diagnose a recurring and structurally connected failure pattern: objective collapse, in which single-proxy targets replace multi-objective scientific aims; validation collapse, in which internal self-evaluation replaces independent validation; and acceptance collapse, in which benchmark scores or publication-shaped artifacts replace mechanisms for domain-level critique, reuse, and integration. These collapses are not inherent limits of autonomy but correctable design choices. Accordingly, we outline potential remedies across objective signal, validation, and output pathway to spark community discussion.

Shuai Wang, Xinyuan Tian, Pangpang Liu +1

School of Public Health, Yale University, USA

Human-in-the-Loop EvaluationAutonomous Scientific DiscoveryAutomated EvaluationAutonomous Research Agents
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May 20, 2026

AIMBio-Mat: An AI-Native FAIR Platform for Closed-Loop Materials Discovery and Biomedical Translation

Materials discovery and biomedical translation increasingly require models that can reason across composition, processing, structure, biological response, manufacturability, safety, and governance constraints. Existing materials and biomedical data ecosystems are powerful but remain poorly coupled for AI-guided discovery. Here we present AIMBio, a conceptual framework for an AI-native, FAIR, and governance-aware decision layer that links materials provenance, biomedical context, knowledge graphs, uncertainty-aware machine learning, and human-in-the-loop active learning. The framework formulates biomedical-materials discovery as constrained multi-objective optimization under uncertainty and introduces practical requirements for metadata, model documentation, risk-tiered governance, evaluation metrics, and phased implementation. To make the roadmap testable, we add a minimum viable prototype specification and a worked pilot for AI-guided nanomaterials for drug delivery. AIMBio is positioned as exploratory and preclinical discovery infrastructure, not as clinical decision-support software; any clinical or regulated-device use would require separate validation, change control, and regulatory review. The central contribution is a publishable platform blueprint for converting fragmented materials and biomedical records into auditable, experimentally actionable, and translationally responsible discovery workflows.

D. -M. Mei, K. Acharya, C. M. Adhikari +51

Materials ScienceAutonomous Scientific DiscoveryAI Governance
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