AI Agents for Scientific Discovery

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26 papers in the last four weeks, up 44% on the four weeks before. 0.3% of all new papers.

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Latest papers 175

May 7, 2026cs.AI

BioResearcher: Scenario-Guided Multi-Agent for Translational Medicine

Translational medicine turns underspecified development goals into evidence synthesis that must combine literature, trials, patents, and quantitative multi-omics analysis while preserving identifiers, uncertainty, and retrievable provenance. General-purpose foundation models and off-the-shelf tool-augmented or multi-agent systems are not built for this: they tend to produce single-shot answers or run open-endedly, and fall short on the auditable, scenario-specific workflows that heterogeneous biomedical sources demand. This paper introduces Ingenix BioResearcher, a scenario-guided multi-agent system that maps queries to versioned research playbooks, delegates to specialized subagents over 30+ tools and machine-learning endpoints, mixes structured database access with sandboxed code for genome-scale analyses, and applies claim-level multi-model reconciliation before editorial assembly. We evaluate BioResearcher across unit-level capabilities, open-ended biomedical reasoning, and end-to-end clinical discovery. It leads evaluated baselines on 109 single-step tests (83.49% pass rate; 0.892 average score), achieves strong biomedical benchmark performance (89.33% on BixBench-Verified-50 and the top 0.758 mean score on BaisBench Scientific Discovery), and leads on a 30-query clinical end-to-end benchmark with the highest positive hit rate (74.7%

\pm

3.3%) and negative clear rate (96.8%

\pm

0.2%). These results show broad, competitive performance across unit-level, open-ended, and end-to-end clinical evaluations.

Remigiusz Kinas, Joanna Krawczyk, Rafał Powalski +6

Ingenix.AI, Warsaw, Poland

Multi-Agent Orchestration AI Agents for Scientific Discovery Healthcare Scientific Workflow Automation

May 6, 2026eess.SY

Experiment-as-Code Labs: A Declarative Stack for AI-Driven Scientific Discovery

To unleash the full potential of AI for Science, we must untether the agents from a purely digital environment. The agent's ability to control and explore in real-world labs is essential because the physical lab remains foundational to scientific discovery. While some tasks can be performed on a computer (e.g., data analysis, running simulated experiments), Eureka moments could occur at any time while operating lab instruments (e.g., when a scientist notices unexpected clues, intuition may prompt a real-time course change). Although autonomous labs are on the rise, which expose programmable APIs to control scientific instruments via software, bridging the gap between increasingly powerful AI agents and automated lab equipment requires innovation that draws insights from computer systems. We propose a new paradigm called ``Experiment-as-Code (EaC) Labs,'' where a core concept is to encode experiments as declarative configurations that can be compiled down to device-level APIs. AI agents come up with hypotheses and experiments, written as an ensemble of declarative configurations. The systems layer performs program analysis, safety checks, resource assignment, and job orchestration. Finally, programmatic experimentation occurs via actuating the device APIs. This is a general stack that is science-, lab-, and instrument-independent, representing a novel synthesis across the physical, systems, and intelligence layers to unleash the next breakthrough in AI for Science.

Zhenning Yang, Yuhan Chen, Patrick Tser Jern Kon +5

University of Michigan

AI for Science AI Agents for Scientific Discovery Laboratory Automation Scientific Workflow Automation Autonomous Experimentation

May 4, 2026cond-mat.mtrl-sci

From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry.

Aritra Roy, Kevin Shen, Andrew MacBride +350

Multi-Agent LLM Systems AI Agents for Scientific Discovery LLM Tool Use

May 4, 2026cs.AI

An explainable hypothesis-driven approach to Drug-Induced Liver Injury with HADES

Drug-induced liver injury (DILI) remains a leading cause of late-stage clinical trial attrition. However, existing computational predictors primarily rely on binary classification, a framing that limits generalization and yields no mechanistic insight to guide translational decisions. We argue that DILI prediction is better posed as an explainable hypothesis-generation problem. To support this shift, we introduce the DILER Benchmark, a dataset that extends beyond binary labels by augmenting a curated set of molecules with mechanistic hepatotoxicity hypotheses derived from biomedical literature. We further present HADES, an agentic system designed to generate transparent and auditable reasoning traces. By combining molecular-level predictions, metabolite decomposition, structural understanding, and toxicity pathway evidence, HADES mechanistically assesses DILI risk. Evaluated on the DILER Benchmark, HADES outperforms existing models in binary classification, achieving a ROC-AUC of 0.68 on the Test Set and 0.59 on the challenging Post-2021 Set, compared with 0.63 and 0.50 for DILI-Predictor, respectively. More importantly, we establish a baseline for mechanistic hypothesis generation, where HADES achieves a Hypothesis Alignment Fuzzy Jaccard Index of 0.16. This result underscores the inherent complexity of the task while highlighting the need for advanced explainable approaches in predictive toxicology.

Maciej Wisniewski, Bartosz Topolski, Pawel Dabrowski-Tumanski +2

Ingenix.ai, Warsaw, Poland · Laboratory of Bioinformatics and Computational Genomics, Warsaw University of Technology, Warsaw, Poland · Laboratory of Functional and Structural Genomics, Centre of New Technologies, University of Warsaw, Warsaw, Poland

Explainable Artificial Intelligence AI Agents for Scientific Discovery Scientific Hypothesis Generation Toxicity Detection

May 1, 2026cs.AI

Towards Multi-Agent Autonomous Reasoning in Hydrodynamics

Single-agent systems (SAS) have become the default pattern for LLM-driven scientific workflows, but routing planning, tool use, and synthesis through a single context window comes with a well-known cost: as tool specifications and observational traces accumulate, the effective context available for each decision shrinks, and end-to-end reliability suffers. We present a multi-agent system (MAS) prototype for hydrodynamics in which specialized agents are coordinated through a Layer Execution Graph (LEG). A planner agent constructs query-specific execution topologies from natural-language routing heuristics that capture domain knowledge without hard-coding it as rigid control logic; specialist agents operate under strict tool allowlists and occupy complementary data-class roles. Between layers, consolidator agents fuse parallel outputs into concise briefs, and a reporter agent synthesizes the final response, while the runtime logs provenance for every tool invocation to support auditability. All benchmarks, ablations, and stress tests use Claude Sonnet~4.6 as the backbone model for both specialist and general-purpose agents. Evaluated on 37 queries spanning six complexity categories, the prototype achieves 93.6% factual precision with a 100% pass rate. Accuracy remains above 90% across runs from single-threaded to five independent parallel tracks, and under simulated loss of individual data sources the system degrades gracefully, still returning substantive partial answers. Together, these results suggest that planner-guided, graph-structured multi-agent orchestration can meaningfully alleviate the context-saturation bottlenecks that constrain monolithic single-agent architectures.

Jinpai Zhao, Albert Cerrone, Joannes Westerink +1

CEEES University of Notre Dame Notre Dame, Indiana, USA

Multi-Agent Orchestration AI Agents for Scientific Discovery Multi-Agent Reasoning LLM Agent Reliability

May 1, 2026cs.CL

Structure Liberates: How Constrained Sensemaking Produces More Novel Research Output

Scientific discovery is an extended process of ideation--surveying prior work, forming hypotheses, and refining reasoning--yet existing approaches treat this phase as a brief preamble despite its central role in research. We introduce SCISENSE, a sensemaking-grounded framework that operationalizes ideation as a structured sequence of eight cognitive stages (Pirolli & Card, 2005). We construct SCISENSE-Traj, a 100K-scale dataset of citation-conditioned research trajectories in two modes: Target, where an LLM reconstructs the ideation path leading to a known paper from its cited works, and Infer, where the LLM proposes novel directions from the same citations. We distill these into SCISENSE-LM, a family of sensemaking LLMs spanning 3B to 70B parameters. Contrary to the assumption that looser supervision promotes greater exploration, Target-trained models achieve a 2.0% improvement in trajectory quality over Infer-trained models while also producing more novel and diverse outputs. This advantage propagates downstream: coding agents conditioned on Target trajectories produce research artifacts with higher executability and quality than those conditioned on Infer trajectories. This suggests that targeted ideation reduces cognitive burden on downstream agents, freeing them to explore more creatively. SCISENSE offers both a practical tool for augmenting LLM-driven research workflows and a principled testbed for studying how planning shapes scientific discovery.

James Mooney, Zae Myung Kim, Young-Jun Lee +1

University of Minnesota

AI Agents for Scientific Discovery Scientific Hypothesis Generation Research Idea Generation Large Language Model-Guided Scientific Discovery

Apr 30, 2026cs.AI

D3-Gym: Constructing Real-World Verifiable Environments for Data-Driven Discovery

Despite recent progress in language models and agents for scientific data-driven discovery, advancing their capabilities is held back by the absence of verifiable environments representing real-world scientific tasks. To fill this gap, we introduce D3-Gym, the first automatically constructed dataset with verifiable environments for scientific Data-Driven Discovery. D3-Gym comprises 565 tasks from 239 real scientific repositories across four disciplines, each with a natural language instruction, an executable environment with pre-installed dependencies, dataset previews, a reference solution, and an automatically synthesized evaluation script. Our evaluation scripts achieve 87.5% agreement with human-annotated gold standards and strong alignment in domain-specific evaluation logic. Training on trajectories sampled from D3-Gym yields consistent gains across Qwen3 models on ScienceAgentBench, boosting Qwen3-32B by 7.8 absolute points and shrinking the gap with strong proprietary models. We further illustrate, through case studies, how D3-Gym environments can serve as a testbed for studying agentic optimization loops such as Autoresearch on real scientific workflows. We open-source D3-Gym, its creation workflow, sampled trajectories, and training scripts at https://github.com/OSU-NLP-Group/D3-Gym.

Hanane Nour Moussa, Yifei Li, Zhuoyang Li +7

1The Ohio State University · 2Cisco Research

AI Agents for Scientific Discovery AI Agent Benchmarks Synthetic Benchmark Generation Autonomous Scientific Discovery

Apr 29, 2026cond-mat.mtrl-sci

A self-evolving agent for explainable diagnosis of DFT-experiment band-gap mismatch

Standard density functional theory (DFT) routinely misclassifies the electronic ground state of correlated and structurally complex compounds, predicting metallic behaviour for materials that experiments report as semiconductors. Each such mismatch encodes a specific non-ideality -- magnetic ordering, electron correlation, an alternative polymorph, or a defect -- that the calculation excluded, but extracting that signal at scale has remained a manual exercise. Here we introduce XDFT, a closed-loop agent that diagnoses the mismatch automatically: it draws candidate hypotheses from a curated catalogue, executes the corresponding first-principles tests, and updates a global Bayesian posterior over hypothesis usefulness from each verdict. On a verified benchmark of 124 materials, XDFT identifies a resolving mechanism for 70 of 90 mismatch cases (78%), an order of magnitude above a uniform-random baseline (19%) and a static LLM ordering (20%). The internal posterior aligns with empirical performance over the benchmark timeline, and resolved cases collapse into a tri-partite element-class taxonomy that we distil into a four-line static rule. Each diagnosed material is returned with a corrected protocol and a mechanistic attribution; failed cases are flagged as evidence-backed targets for experimental re-examination.

Yue Li, Bijun Tang

School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798.

AI Agents for Scientific Discovery Materials Science Computational Materials Science

Apr 27, 2026cs.AI

Can Current Agents Close the Discovery-to-Application Gap? A Case Study in Minecraft

Discovering causal regularities and applying them to build functional systems--the discovery-to-application loop--is a hallmark of general intelligence, yet evaluating this capacity has been hindered by the vast complexity gap between scientific discovery and real-world engineering. We introduce SciCrafter, a Minecraft-based benchmark that operationalizes this loop through parameterized redstone circuit tasks. Agents must ignite lamps in specified patterns (e.g., simultaneously or in timed sequences); scaling target parameters substantially increases construction complexity and required knowledge, forcing genuine discovery rather than reliance on memorized solutions. Evaluating frontier models including GPT-5.2, Gemini-3-Pro, and Claude-Opus-4.5 under a general-purpose code agent scaffold, we find that all plateau at approximately 26% success rate. To diagnose these failures, we decompose the loop into four capacities--knowledge gap identification, experimental discovery, knowledge consolidation, and knowledge application--and design targeted interventions whose marginal contributions serve as proxies for corresponding gaps. Our analysis reveals that although the general knowledge application capability still remains as the biggest gap across all models, for frontier models the knowledge gap identification starts to become a major hurdle--indicating the bottleneck is shifting from solving problems right to raising the right problems for current AI. We release SciCrafter as a diagnostic probe for future research on AI systems that navigate the full discovery-to-application loop.

Zhou Ziheng, Huacong Tang, Jinyuan Zhang +9

University of California, Los Angeles · Peking University · Amazon

AI Agents for Scientific Discovery Circuit Discovery Causal Discovery AI Agent Benchmarks

Apr 27, 2026cs.AI

QED: An Open-Source Multi-Agent System for Generating Mathematical Proofs on Open Problems

We present QED, an open-source multi-agent system that turns human-provided research questions into complete mathematical proofs without further human guidance. Its pipeline is designed to overcome common failures of single-query proof generation by separating planning, proving, and verification: a decomposition agent structures the proof search, prover agents generate candidate arguments, and verifier agents check correctness. In collaboration with domain experts, we evaluated QED on 18 research-level projects of varying difficulty. QED produced five original works across algebraic geometry, fluid PDEs, probability, and inverse problems. Expert assessments regard these works as solid specialized research contributions, with three comparable in difficulty and scope to work commonly published in established specialist mathematics venues. QED is released at https://github.com/proofQED/QED.

Chenyang An, Qihao Ye, Minghao Pan +1

University of California, San Diego, La Jolla, USA · California Institute of Technology, Pasadena, USA · Amazon Web Services

AI Agents for Scientific Discovery Automated Theorem Proving Multi-Agent Reasoning LLM Mathematical Reasoning

Apr 26, 2026cs.LG

Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery

Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While current AI systems readily propose millions of candidates, navigating the decision regarding a viable experimental target requires resolving multi-dimensional judgments across atomic-scale numerical computation and high-level semantic reasoning. Here we present ElementsClaw, an agentic framework for materials discovery that orchestrates a suite of Large Atomic Model (LAM) tools finetuned from our proposed 1-billion-parameter model Elements for numerical computation, while leveraging Large Language Models (LLMs) for semantic reasoning. Applied to superconductors, ElementsClaw rediscovers 66 experimentally verified superconductors that are absent from the standard SuperCon3D database. Scaling to 2.4 million equilibrium crystals, ElementsClaw identifies 68,000 high-confidence candidates in just 28 GPU hours (https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Guided by the agent's reasoning, we experimentally synthesize and verify four novel superconductors: the motif-guided Zr

_3

ScRe

_8

(

T_c

= 6.5 K), the de novo generated HfZrRe

_4

(

T_c

= 5.9 K), the structurally reinterpreted Zr

_4

VRe

_7

(

T_c

= 3.5 K), and the database-latent Hf

_{21}

Re

_{25}

(

T_c

= 2.5 K). Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.

Mingze Li, Yu Rong, Songyou Li +16

Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China. · DAMO Academy, Alibaba Group, Hangzhou, China. · Hupan Lab, Hangzhou, China. +2

AI Agents for Scientific Discovery Materials Property Prediction Materials Science Large Language Model-Guided Scientific Discovery

Apr 18, 2026cs.AI

ClimAgent: LLM as Agents for Autonomous Open-ended Climate Science Analysis

Climate research is pivotal for mitigating global environmental crises, yet the accelerating volume of multi-scale datasets and the complexity of analytical tools have created significant bottlenecks, constraining scientific discovery to fragmented and labor-intensive workflows. While the emergence Large Language Models (LLMs) offers a transformative paradigm to scale scientific expertise, existing explorations remain largely confined to simple Question-Answering (Q&A) tasks. These approaches often oversimplify real-world challenges, neglecting the intricate physical constraints and the data-driven nature required in professional climate science.To bridge this gap, we introduce ClimAgent, a general-purpose autonomous framework designed to execute a wide spectrum of research tasks across diverse climate sub-fields. By integrating a unified tool-use environment with rigorous reasoning protocols, ClimAgent transcends simple retrieval to perform end-to-end modeling and analysis. To foster systematic evaluation, we propose ClimaBench, the first comprehensive benchmark for real-world climate discovery. It encompasses challenging problems spanning 5 distinct task categories derived from professional scenarios between 2000 and 2025. Experiments on ClimaBench demonstrate that ClimAgent significantly outperforms state-of-the-art baselines, achieving a 40.21% improvement over original LLM solutions in solution rigorousness and practicality. Our code are available at https://github.com/usail-hkust/ClimAgent.

Hao Wang, Jindong Han, Wei Fan +1

1The Hong Kong University of Science and Technology (Guangzhou) · 3Shandong University · University of Auckland +1

AI Agents for Scientific Discovery Climate Science LLM Agents Large Language Model-Guided Scientific Discovery

Apr 17, 2026cs.LG

Stargazer: A Scalable Model-Fitting Benchmark Environment for AI Agents under Astrophysical Constraints

The rise of autonomous AI agents suggests that dynamic benchmark environments with built-in feedback on scientifically grounded tasks are needed to evaluate the capabilities of these agents in research work. We introduce Stargazer, a scalable environment for evaluating AI agents on dynamic, iterative physics-grounded model-fitting tasks using inference on radial-velocity (RV) time series data. Stargazer comprises 120 tasks across three difficulty tiers, including 20 real archival cases, covering diverse scenarios ranging from high-SNR single-planet systems to complex multi-planetary configurations requiring involved low-SNR analysis. Our evaluation of eight frontier agents reveals a gap between numerical optimization and adherence to physical constraints: although agents often achieve a good statistical fit, they frequently fail to recover correct physical system parameters, a limitation that persists even when agents are equipped with vanilla skills. Furthermore, increasing test-time compute yields only marginal gains, with excessive token usage often reflecting recursive failure loops rather than meaningful exploration. Stargazer presents an opportunity to train, evaluate, scaffold, and scale strategies on a model-fitting problem of practical research relevance today. Our methodology to design a simulation-driven environment for AI agents presumably generalizes to many other model-fitting problems across scientific domains. Source code and the project website are available at https://github.com/AIPS-UofT/Stargazer and https://aips-uoft.github.io/Stargazer/, respectively.

Xinge Liu, Terry Jingchen Zhang, Bernhard Schölkopf +2

University of Toronto · 2Vector Institute · 3Max Planck Institute for Intelligent Systems, Tübingen, Germany +1

AI Agents for Scientific Discovery AI Agent Benchmarks

Apr 16, 2026cs.AI

The Agentification of Scientific Research: A Physicist's Perspective

This article argues that the most important significance of the AI revolution, especially the rise of large language models, lies not simply in automation, but in a fundamental change in how complex information and human know-how are carried, replicated, and shared. From this perspective, AI for Science is especially important because it may transform not only the efficiency of research, but also the structure of scientific collaboration, discovery, publishing, and evaluation. The article outlines a gradual path from AI as a research tool to AI as a scientific collaborator, and discusses how AI is likely to fundamentally reshape scientific publication. It also argues that continuous learning and diversity of ideas are essential if AI is to play a meaningful role in original scientific discovery.

Xiao-Liang Qi

Leinweber Institute for Theoretical Physics, Stanford University, Stanford, CA 94305, USA

AI for Science AI Agents for Scientific Discovery Human-AI Collaboration

Apr 16, 2026cs.AI

An AI Co-Data-Scientist for Prioritizing Candidate Biomarkers from Wearable Sensor Data

Wearable devices generate continuous physiological and behavioral data, but converting these signals into clinically reviewable biomarker hypotheses remains labor-intensive. We introduce CoDaS, an AI co-data-scientist that integrates multi-agent hypothesis generation, deterministic statistical analysis, adversarial validation and literature-grounded interpretation under human oversight. Across three wearable cohorts comprising 9,279 participant-observations, CoDaS prioritized candidate associations for mental-health and metabolic endpoints after internal checks for replication, stability, robustness and leakage. The system identified related circadian-instability signals associated with depression, including sleep-duration variability in DWB (

ρ

= 0.252,

p

< 0.001) and sleep-onset variability in GLOBEM (

ρ

= 0.126,

p

< 0.001), and derived a wearable cardiovascular-fitness index associated with insulin resistance (steps/resting heart rate;

ρ

= -0.374,

p

< 0.001). Adding these features to demographic models produced modest gains (

ΔR^2

= 0.040 for depression, 0.021 for insulin resistance). In a 12-clinician review totaling approximately 25 active hours, clinician validity judgments aligned with CoDaS confidence tiers (

ρ

= 0.67,

p

= 0.005), whereas added clinical value and confidence to act were rated lower. CoDaS supports traceable, hypothesis-generating prioritization of wearable candidate biomarkers.

Yubin Kim, Salman Rahman, Samuel Schmidgall +33

Google Research · Massachusetts Institute of Technology · Google DeepMind +7

AI Agents for Scientific Discovery Scientific Discovery Human-in-the-Loop AI Wearable Health Monitoring

Apr 13, 2026cs.MA

VERITAS: A Multi-Agent Co-Scientist for Verifiable Image-Derived Hypothesis Testing

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

Lucas Stoffl, Benedikt Wiestler, Johannes C. Paetzold

Department of Radiology, Weill Cornell Medicine, New York, USA · Cornell Tech, New York, USA · TUM University Hospital, Munich, Germany +2

AI Agents for Scientific Discovery Healthcare Multi-Agent Systems Medical Image Benchmarks Scientific Claim Verification

Mar 22, 2026physics.geo-ph

TRACE: A Multi-Agent System for Autonomous Physical Reasoning for Seismology

Modern seismic networks resolve earthquake sequences in unprecedented detail, yet explaining how large earthquakes emerge from evolving fault systems remains difficult. We introduce TRACE, a seismology-guided artificial intelligence agent that plans and executes workflows while preserving auditable evidence chains from observations to physical interpretation. We evaluated TRACE through 104 benchmark tasks and two complementary earthquake sequences. For the well-studied 2019 Ridgecrest sequence, TRACE constructed a high-resolution catalog from continuous waveforms and retrospectively recovered delayed cascading activation between the Mw 6.4 and Mw 7.1 earthquakes without a prescribed target interpretation. In the less-understood 2025-2026 Sanriku sequence off northeastern Japan, TRACE developed a testable interpretation of progressive destabilization within a segmented megathrust. Its synthesis linked coupled seismic-aseismic activation around the MJ 6.9 sequence and subsequent persistent, spatially segmented shallow-interface activity to a megathrust patch that lay between regions of past large coseismic slip and later hosted the MJ 7.7 rupture. These results open a path from seismic observations to testable physical insight.

Feng Liu, Xin Cui, Jian Xu +11

School of Electronic Information and Electrical Engineering, Shanghai Jiao Tong University, Shanghai, China. · Shanghai Artificial Intelligence Laboratory, Shanghai, China. · School of Earth and Space Sciences, University of Science and Technology of China, Hefei, China. +3

Physical Reasoning AI Agents for Scientific Discovery Seismology Multi-Agent Reasoning Autonomous Research Agents

Mar 13, 2026physics.comp-ph

From Experiments to Expertise: Scientific Knowledge Consolidation for AI-Driven Computational Physics

While large language models (LLMs) have transformed AI agents into proficient executors of computational materials science, performing a hundred simulations does not make a researcher. What distinguishes research from routine execution is the progressive accumulation of knowledge - learning which approaches fail, recognizing patterns across systems, and applying understanding to new problems. However, the prevailing paradigm in AI-driven computational science treats each execution in isolation, largely discarding hard-won insights between runs. Here we present QMatSuite, an open-source platform closing this gap. Agents record findings with full provenance, retrieve knowledge before new calculations, and in dedicated reflection sessions correct erroneous findings and synthesize observations into cross-compound patterns. In benchmarks on a six-step quantum-mechanical simulation workflow, accumulated knowledge reduces reasoning overhead by 67% and improves accuracy from 47% to 3% deviation from literature - and when transferred to an unfamiliar material, achieves 1% deviation with zero pipeline failures.

Haonan Huang

Department of Physics, Princeton University, Princeton, NJ 08540, USA.

AI Agents for Scientific Discovery Computational Materials Science Memory-Augmented Language Model Agents

Mar 9, 2026cs.CL

EvoScientist: Towards Multi-Agent Evolving AI Scientists for End-to-End Scientific Discovery

The increasing adoption of Large Language Models (LLMs) has enabled AI scientists to perform complex end-to-end scientific discovery tasks requiring coordination of specialized roles, including idea generation and experimental execution. However, most state-of-the-art AI scientist systems rely on static, hand-designed pipelines and fail to adapt based on accumulated interaction histories. As a result, these systems overlook promising research directions, repeat failed experiments, and pursue infeasible ideas. To address this, we introduce EvoScientist, an evolving multi-agent AI scientist framework that continuously improves research strategies through persistent memory and self-evolution. EvoScientist comprises three specialized agents: a Researcher Agent (RA) for scientific idea generation, an Engineer Agent (EA) for experiment implementation and execution, and an Evolution Manager Agent (EMA) that distills insights from prior interactions into reusable knowledge. EvoScientist contains two persistent memory modules: (i) an ideation memory, which summarizes feasible research directions from top-ranked ideas while recording previously unsuccessful directions; and (ii) an experimentation memory, which captures effective data processing and model training strategies derived from code search trajectories and best-performing implementations. These modules enable the RA and EA to retrieve relevant prior strategies, improving idea quality and code execution success rates over time. Experiments show that EvoScientist outperforms 7 open-source and commercial state-of-the-art systems in scientific idea generation, achieving higher novelty, feasibility, relevance, and clarity via automatic and human evaluation. EvoScientist also substantially improves code execution success rates through multi-agent evolution, demonstrating persistent memory's effectiveness for end-to-end scientific discovery.

Yougang Lyu, Xi Zhang, Yuyue Zhao +11

Huawei Technologies Co., Ltd. · Vrije Universiteit Amsterdam

Multi-Agent LLM Systems AI Agents for Scientific Discovery Scientific Code Generation Memory-Augmented Agents Self-Evolving Agents

Feb 10, 2026cs.MA

PeroMAS: A Multi-agent System of Perovskite Material Discovery

As a pioneer of the third-generation photovoltaic revolution, Perovskite Solar Cells (PSCs) are renowned for their superior optoelectronic performance and cost potential. The development process of PSCs is precise and complex, involving a series of closed-loop workflows such as literature retrieval, data integration, experimental design, and synthesis. However, existing AI perovskite approaches focus predominantly on discrete models, including material design, process optimization,and property prediction. These models fail to propagate physical constraints across the workflow, hindering end-to-end optimization. In this paper, we propose a multi-agent system for perovskite material discovery, named PeroMAS. We first encapsulated a series of perovskite-specific tools into Model Context Protocols (MCPs). By planning and invoking these tools, PeroMAS can design perovskite materials under multi-objective constraints, covering the entire process from literature retrieval and data extraction to property prediction and mechanism analysis. Furthermore, we construct an evaluation benchmark by perovskite human experts to assess this multi-agent system. Results demonstrate that, compared to single Large Language Model (LLM) or traditional search strategies, our system significantly enhances discovery efficiency. It successfully identified candidate materials satisfying multi-objective constraints. Notably, we verify PeroMAS's effectiveness in the physical world through real synthesis experiments.

Yishu Wang, Wei Liu, Yifan Li +8

Southeast University Nanjing, China · Sun Yat-Sen University Zhuhai, China · The Hong Kong University of Science and Technology Hong Kong, China +2

Multi-Agent LLM Systems AI Agents for Scientific Discovery Materials Science

Dec 12, 2025cs.AI

AGAPI-Agents: An Open-Access Agentic AI Platform for Accelerated Materials Design on AtomGPT.org

Agentic AI systems increasingly connect large language models (LLMs) to external scientific tools, yet whether and when tool access improves prediction accuracy remains uncharacterized. We present AGAPI (AtomGPT.org API), an open access platform integrating eight open-source LLMs with 18 REST endpoints (28 agent tools, 50 web apps) spanning materials databases, force fields, tight-binding band structures, X-ray diffraction, and protein structure. A three-evaluation residual decomposition on JARVIS-Leaderboard electronic-structure test sets separates agent pipeline fidelity from inherited density functional theory (DFT) functional bias. For bulk modulus and bandgap the agent reproduces JARVIS-DFT entries to numerical precision, so the experimental-reference degradation is functional bias, not agentic malfunction. On memorization-resistant test sets (57 defective supercells, 60 hypothetical compositions), tool-augmented mean absolute error (MAE) is below 0.005 eV versus 1.25 to 1.86 eV tool-free, confirming tools are indispensable where parametric knowledge is unavailable. We further demonstrate autonomous multi-step workflows including 10-operation defect-engineering pipelines. AGAPI is available at https://github.com/atomgptlab/agapi.

Jaehyung Lee, Justin Ely, Kent Zhang +3

Department of Materials Science and Engineering, Johns Hopkins University, Baltimore, MD 21218, USA · Department of Electrical and Computer Engineering, Johns Hopkins University, Baltimore, MD 21218, USA · Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506, USA

AI Agents for Scientific Discovery LLM Agent Evaluation Materials Property Prediction Tool-Using Agents Computational Materials Science

Oct 2, 2025physics.app-ph

Multi-Agent Design Assistant for the Simulation of Inertial Fusion Energy

Inertial fusion energy promises nearly unlimited, clean power if it can be achieved. However, the design and engineering of fusion systems requires controlling and manipulating matter at extreme energies and timescales; the shock physics and radiation transport governing the physical behavior under these conditions are complex requiring the development, calibration, and use of predictive multiphysics codes to navigate the highly nonlinear and multi-faceted design landscape. We hypothesize that artificial intelligence reasoning models can be combined with physics codes and emulators to autonomously design fusion fuel capsules. In this article, we construct a multi-agent system where natural language is utilized to explore the complex physics regimes around fusion energy. The agentic system is capable of executing a high-order multiphysics inertial fusion computational code. We demonstrate the capacity of the multi-agent design assistant to translate natural-language design goals into simulation execution, physics-emulator construction, analysis, and iterative refinement of capsule-geometry parameters, ultimately achieving simulated ignition within the computational design workflow.

Meir H. Shachar, Dane M. Sterbentz, Harshitha Menon +10

Lawrence Livermore National Laboratory Livermore, CA, USA · Lawrence Livermore National Laboratory Livermore, CA 94550, USA · Sandia National Laboratories Albuquerque, NM, USA +3

Multi-Agent LLM Systems AI Agents for Scientific Discovery Physics-Based Simulation

Sep 29, 2025cs.AI

Agentic Exploration of Physics Models

The process of scientific discovery relies on an interplay of observations, analysis, and hypothesis generation. Machine learning is increasingly being adopted to address individual aspects of this process. However, it remains an open challenge to fully automate the heuristic, iterative loop required to discover the laws of an unknown system by exploring it through experiments and analysis, without tailoring the approach to the specifics of a given task. Here, we introduce SciExplorer, an agent that leverages large language model tool-use capabilities to enable exploration of systems without any domain-specific blueprints, and apply it to physical systems that are initially unknown to the agent. We test SciExplorer on a broad set of models spanning mechanical dynamical systems, wave evolution, and quantum many-body physics. Despite using a minimal set of tools, primarily based on code execution, we observe impressive performance on tasks such as recovering equations of motion from observed dynamics and inferring Hamiltonians from expectation values. The demonstrated effectiveness of this setup opens the door toward similar scientific exploration in other domains, without the need for fine-tuning or task-specific instructions.

Maximilian Nägele, Florian Marquardt

Max Planck Institute for the Science of Light, Staudtstraße 2, 91058 Erlangen, Germany · Department of Physics, Friedrich-Alexander Universität Erlangen-Nürnberg, Staudtstraße 5, 91058 Erlangen, Germany

AI Agents for Scientific Discovery Scientific Discovery Large Language Model-Guided Scientific Discovery

Date pendingphysics.chem-ph

El Agente Quntur: A research collaborator agent for quantum chemistry

Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry simulations remains in the hands of qualified experts due to methodological complexity, software heterogeneity, and the need for informed interpretation of results. To bridge the accessibility gap for these tools and expand their reach to chemists with broader backgrounds, we introduce El Agente Quntur, a hierarchical, multi-agent AI system designed to operate not merely as an automation tool but as a research collaborator for computational quantum chemistry. Quntur was designed following three main strategies: i) elimination of hard-coded procedural policies in favour of reasoning-driven decisions, ii) construction of general and composable actions that facilitate generalization and efficiency, and iii) implementation of guided deep research to integrate abstract quantum-chemical reasoning across subdisciplines and a detailed understanding of the software's internal logic and syntax. Although instantiated in ORCA, these design principles are applicable to research agents more generally and easily expandable to additional quantum chemistry packages and beyond. Quntur supports the full range of calculations available in ORCA 6.0 and reasons over software documentation and scientific literature to plan, execute, adapt, and analyze in silico chemistry experiments following best practices. We discuss the advances and current bottlenecks in agentic systems operating at the research level in computational chemistry, and outline a roadmap toward a fully autonomous end-to-end computational chemistry research agent.

Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12

Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada · Acceleration Consortium, 700 University Ave., Toronto, ON M7A 2S4, Canada +6

AI Agents for Scientific Discovery Quantum Chemistry Multi-Agent Collaboration Tool-Using Agents Autonomous Research Agents

Date pendingcs.AI

EvoMaster: A Foundational Evolving Agent Framework for Agentic Science at Scale

The convergence of large language models and agents is catalyzing a new era of scientific discovery: Agentic Science. However, common agent infrastructure is repeatedly rebuilt across scientific fields (loop fragmentation) and useful evidence and experience are lost in long-horizon research (loop discontinuity), bringing obstacles to Agentic Science at Scale. We introduce EvoMaster, a foundational evolving agent framework for Agentic Science at Scale. EvoMaster handles loop fragmentation and loop discontinuity by implementing Loop Research in which external evidence persists and improves later decisions. Through three nested loops, Execution, Exploration and Evolution (E

^3

), loop research connects research within runs, across experiments and across studies. Across ten benchmarks spanning scientific research, coding and reasoning, EvoMaster achieves the best score among four agents using GPT-5.4, reaching a mean score of 58.02%, and outperforms the strongest competing agent Codex(40.29%) while costing 35.6% less. These results show that a shared loop-research foundation can support diverse scientific agents at scale.

Xinyu Zhu, Yuzhu Cai, Zexi Liu +20

School of Artificial Intelligence, Shanghai Jiao Tong University, Shanghai, China. · SciLand, Shanghai, China. · DP Technology, Beijing, China.

Continual Learning for LLM Agents AI Agents for Scientific Discovery Autonomous Research Agents Self-Evolving Agents