Large Language Model-Guided Scientific Discovery

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18 papers in the last four weeks, up 80% on the four weeks before. 0.2% of all new papers.

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  1. Auditing Retrieval-Augmented LLM Hypotheses for Longitudinal Cell Painting Morphology

    Jul 17, 2026Gilchan Park, Guang Zhao, Byung-Jun Yoon +1Retrieval-Augmented GenerationLLM Auditing

    Brookhaven National Laboratory Upton, New York, USA

  2. Before the Action: Benchmarking LLMs on Prospective Hypothesis Discovery

    Jul 17, 2026Tianyun Zhong, Wangyi Jiang, Wei Wang +15LLM EvaluationScientific Hypothesis Generation

    University of Chinese Academy of Sciences · Institute of Software, Chinese Academy of Sciences · 3Alibaba Group

  3. Large language model agents accelerate inverse design of metal-organic frameworks for gas separation

    Jul 12, 2026Zhaolin Hu, Hehe Fan, Wangyihan Guo +4Materials ScienceLarge Language Model-Guided Scientific Discovery

    College of Artificial Intelligence, Zhejiang University , Hangzhou, China. · Institute of Fundamental and Transdisciplinary Research, Zhejiang University Hangzhou, China. · College of Chemical and Biological Engineering, Zhejiang University Hangzhou, China.

  4. LLM-PDESR: Robust PDE Discovery via Subdomain Weighted Residuals and LLM-Guided Symbolic Hypothesis Generation

    Jul 12, 2026Jinyang Du, Hao Ma, Xiaohu Shi +4PDE DiscoveryLarge Language Model-Guided Scientific Discovery

    College of Computer Science and Technology, Jilin University, Changchun, China · School of Big Data and Artificial Intelligence, Guangdong University of Finance and Economics, Guangzhou, China · Key Laboratory of Symbolic Computation and Knowledge Engineering of Ministry of Education, Jilin University, Changchun, China +2

  5. GAE: Graph-Augmented Evolution for Scientific Discovery via Reinforcement Optimization

    Jul 11, 2026Xuanzhou Chen, Taoli ChengRL for Language ModelsGenetic Programming

    Shanghai Academy of AI for Science, Shanghai, China · School of Electrical and Computer Engineering, Georgia Institute of Technology, Georgia, Unites States.

  6. Game Theory Driven Multi-Agent Framework Mitigates Language Model Hallucination

    Jul 9, 2026Runzhe Liu, Biquan Bie, Zihao Wang +7Multi-Agent LLM SystemsLLM Hallucination Mitigation

    1State Key Laboratory of Fine Chemicals, Frontier Science Center for Smart Materials, Dalian University of Technology, Dalian, 116024, China · 2Dalian Key Laboratory of Intelligent Chemistry, CR Belt and Road Joint Laboratory on Intelligent Chemistry and Advanced Materials of Liaoning Province, School of Chemistry, Dalian University of Technology, Dalian, 116024, China · 4Independent Researcher, Beijing 100032, China. +1

  7. Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses

    Jul 9, 2026Sutanay Choudhury, Anwesha Banerjee, Udishnu Sanyal +7Large Language Model-Guided Scientific Discovery

    Pacific Northwest National Laboratory, USA · Indian Institute of Technology, Bombay, India · Oregon State University, USA +1

  8. From Solvers to Research: Large Language Model-Driven Formal Mathematics at the Research Frontier

    Jul 8, 2026Eric Jiang, Xiao Liang, Yikai Zhang +16Automated Theorem ProvingInteractive Theorem Proving

    University of California, Los Angeles · 2Lawrence Livermore National Laboratory

  9. Physics-Audited Agentic Discovery in Scientific Machine Learning

    Jul 8, 2026Diab W. Abueidda, Bilal Ahmed, Panos Pantidis +1Neural Surrogate ModelingPDE Surrogate Modeling

    Civil and Urban Engineering Department, New York University Abu Dhabi, United Arab Emirates · National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, United States of America

  10. Integrating knowledge graphs and multilingual scholarly corpora for domain-adaptive LLMs in SSH

    Jul 7, 2026Adam Faci, Alessio Miaschi, Anne Combe +4Multilingual Language ModelsLLM Evaluation

    Huma-Num, CNRS, Paris, France · CNR - Institute for Computational Linguistics “A. Zampolli” (CNR-ILC), Pisa, Italy · Inria, France +1

  11. FirstResearch: Auditable Question Formation for LLM Scientific Discovery Agents

    Jul 6, 2026Yufeng WangScientific Hypothesis GenerationLarge Language Model-Guided Scientific Discovery

  12. ResearchStudio-Idea: An Evidence-Grounded Research-Ideation Skill Suite from ML Conference Outcomes

    Jul 5, 2026Qihao Zhao, Yangyu Huang, Yalun Dai +8Research Idea GenerationEvidence-Grounded Generation

    1Nanyang Technological University · 2Microsoft Research · 3National University of Singapore +1

  13. Language models guide symbolic equation discovery by controlling search

    Jul 5, 2026Zikai Xie, Wenmei Li, Man Luo +2Large Language Model-Guided Scientific DiscoverySymbolic Regression

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

  14. Dictionaries, Not Darwin: Set-Level Selection Beats LLM Evolution in Scientific Equation Discovery

    Jul 5, 2026Pan LiEvolutionary OptimizationScientific Discovery

    Independent Researcher

  15. A Precedent-Guided Co-Scientist for Side-Effect-Aware Drug Redesign

    Jul 3, 2026Yujin Kim, Charmgil HongMolecular OptimizationScientific Workflow Automation

    Department of Computer Science and Electrical Engineering, Handong Global University, Pohang, Republic of Korea.

  16. Measuring the Gap Between Human and LLM Research Ideas

    Jul 1, 2026Ziyu Chen, Yilun Zhao, Arman CohanLLM EvaluationScientific Hypothesis Generation

    University of Chicago · Yale University

  17. Graph-Native Reinforcement Learning Enables Traceable Scientific Hypothesis Generation through Conceptual Recombination

    Jul 1, 2026Subhadeep Pal, Shashwat Sourav, Tirthankar Ghosal +1LLM Reasoning with GraphsRL for Language Model Reasoning

    Department of Civil and Environmental Engineering MASSACHUSETTS INSTITUTE OF TECHNOLOGY Cambridge, MA, USA · Department of Physics Washington University in St. Louis St. Louis, MO, USA · Computing and Computational Sciences Directorate Oak Ridge National Laboratory Oak Ridge, TN, USA +3

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

    Jul 1, 2026Hanning Yang, Meropi Karakioulaki, Lennart Purucker +3Autonomous Scientific DiscoveryLarge Language Model-Guided Scientific Discovery

    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

  19. FARS: A Fully Automated Research System Deployed at Scale

    Jun 30, 2026Qiong Tang, Tianxiang Sun, Xiangkun Hu +54AI Agent EvaluationAutonomous Scientific Discovery

  20. BayesEvolve: Explicit Belief States for Autonomous Scientific Discovery

    Jun 29, 2026Xuening Wu, Shan Yu, Qianya Xu +1Bayesian OptimizationAutonomous Scientific Discovery

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

  21. Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

    Jun 29, 2026Zheng Fang, Chen Yang, Yusen Tan +9Agentic ReasoningLarge Language Model-Guided Scientific Discovery

    Information Hub, The Hong Kong University of Science and Technology (Guangzhou), Guangzhou, China · The University of Hong Kong, Hong Kong, China · 3StateUniversity,Key Xiamen,LaboratoryChinaof Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen +6

  22. Interpretable Inverse Design of Metal-Organic Frameworks with Large Language Model Agents

    Jun 28, 2026Kyungmin Nam, Seunghee Han, Jihan KimLarge Language Model-Guided OptimizationLarge Language Model-Guided Scientific Discovery

    Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, Daejeon 34141, Republic of Korea.

  23. Evidence-Informed LLM Beliefs for Continual Scientific Discovery

    Jun 28, 2026Dhruv Agarwal, Reece Adamson, Andrew McCallum +3Scientific Hypothesis GenerationBelief Updating in LLMs

    University of Massachusetts Amherst · Allen Institute for AI

  24. Evolution Fine-Tuning: Learning to Discover Across 371 Optimization Tasks

    Jun 27, 2026Young-Jun Lee, Seungone Kim, Minki Kang +5Supervised Fine-TuningEvolutionary Optimization

    University of Minnesota · Carnegie Mellon University · KAIST +3

  25. Scientific discovery as meta-optimization: a combinatorial optimization case study

    Jun 25, 2026Yuan-Hang Zhang, Chesson Sipling, Massimiliano Di VentraAutomated Algorithm DiscoveryCombinatorial Optimization

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

    Jun 24, 2026Akshay K. Jagadish, Younes Strittmatter, Nori Jacoby +5Computational Cognitive ModelingAutonomous Scientific Discovery

    Princeton AI Lab, Princeton University

  27. Lacuna: A Research Map for Machine Learning

    Jun 24, 2026Martin Weiss, Miles Q. Li, Alejandro H. Artiles +4Information RetrievalLarge Language Model-Guided Scientific Discovery

    Tiptree Advanced Systems Corporation · Mila · Polytechnique Montreal +2

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

    Jun 23, 2026Nikhil Abhyankar, Sha Li, Sanchit Kabra +3Nonlinear System IdentificationSystem Identification

    Virginia Tech

  29. Large-Language-Model Discovery of Quantum LDPC Codes through Structured Concept Evolution

    Jun 23, 2026Zidu Liu, Florian MarquardtQuantum Error CorrectionLarge Language Model-Guided Scientific Discovery

    Max Planck Institute for the Science of Light, 91058 Erlangen, Germany · Department of Physics, Friedrich-Alexander University Erlangen-Nürnberg, 91058 Erlangen, Germany

  30. Closed-loop Auto Research for Molecular Property Prediction: Discovering and Certifying Generalizable Improvements

    Jun 22, 2026Jingjie Ning, Xiaochuan Li, Ji Zeng +2Molecular Property PredictionAutomated Machine Learning

    School of Computer Science, Carnegie Mellon University, Pittsburgh, Pennsylvania, USA. · DP Technology, Beijing, China.