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. COGTRL: Training LLMs for Scientific Discovery Assistance using Cognitive Traces via Reinforcement Learning

    Aug 31, 2026Shrinidhi Kumbhar Santosh Mashetty Divij Handa Kevin Coutinho, Siddharth Sambhaji Ghule, Chitta BaralRL for Language Model ReasoningLLM Post-Training

    Arizona State University

  2. FormalTCS: Benchmarking End-to-End Frontier Formal Theoretical Computer Science Research of Large Language Models

    Aug 20, 2026Dingzirui Wang, Xuanliang Zhang, Keyan Xu +2LLM EvaluationAutomated Theorem Proving

    Harbin Institute of Technology

  3. Large Discovery Models: Empirically-grounded Model-Based Open-Ended Search

    Aug 16, 2026Zhongwei Yu, Yan Song, Xue Yan +9Bayesian OptimizationLarge Language Model-Guided Optimization

    The Hong Kong University of Science and Technology (GZ) · University College London · AI Lab, The Yangtze River Delta +3

  4. Beyond the Best Guess: Improving LLM Solution Coverage with Evolution Strategies

    Aug 13, 2026Conor F. Hayes, Elliot Meyerson, Kajetan Schweighofer +4Evolution StrategiesLLM Post-Training

    1Cognizant AI Lab, San Francisco · 2The University of Texas at Austin, Austin

  5. Mechanist: AI as a Scientific Instrument for Discovering the Mechanisms of Intelligence

    Aug 12, 2026Mengru Wang, Junfeng Fang, Shuofei Qiao +16AI Agents for Scientific DiscoveryMechanistic Interpretability

    Zhejiang University · National University of Singapore · Heriot-Watt University +3

  6. Tree-of-Ideas: Automated Research Ideation via Cross-Trajectory Reasoning over Scholarly Evolution

    Aug 11, 2026Xun Li, Yiying Yang, Pengtao Li +8AI Agents for Scientific DiscoveryResearch Idea Generation

    Guangdong Laboratory of Artificial Intelligence and Digital Economy (SZ) · University of Melbourne · University of Sydney +4

  7. Model Discovery Agent: LLM-assisted Bayesian experiment design for data-efficient discovery of mechanistic world models

    Aug 10, 2026Kevin MurphyDynamical SystemsAI Agents for Scientific Discovery

    Dept. Computer Science Univ. British Columbia, Canada.

  8. Idea Search: Guiding Tree Search with Ideas to Explore Diverse Scientific Methods

    Aug 9, 2026Xuefei Julie Wang, Hao Cui, Michael P. Brenner +1Inference-Time SearchAutomated Algorithm Discovery

    California Institute of Technology · *Work done during an internship at Google Research. · Google Research +1

  9. Janus: An Algorithm-Evaluator Co-Evolution Framework for LLM-Driven Discovery under Expensive Evaluation Budgets

    Aug 8, 2026Ximeng Liu, Qianlong Wang, Yingming Mao +6Surrogate-Assisted OptimizationLarge Language Model-Guided Optimization

    Shanghai Jiao Tong University, Shanghai, China · Baidu Inc., Beijing, China · Xi’an Jiaotong University, Xi’an, China +1

  10. Neurosymbolic Discovery of Algebraic Graph Constructions

    Aug 8, 2026David Seka, Stefan SzeiderNeuro-Symbolic ReasoningLarge Language Model-Guided Scientific Discovery

    Algorithms and Complexity Group TU Wien, Vienna, Austria

  11. Autonomous discovery of accelerator commissioning algorithms

    Aug 7, 2026Thorsten HellertAutomated Algorithm DiscoveryLarge Language Model-Guided Scientific Discovery

    Lawrence Berkeley National Laboratory · Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA

  12. DASyR-LLM: Domain-Aware Symbolic Regression with LLMs for Kinetic Model Discovery

    Aug 5, 2026Roberto Aliaga Medina, Paulina Quintanilla, Antonio del Rio ChanonaLarge Language Model-Guided Scientific DiscoverySymbolic Regression

    Department of Chemical Engineering Imperial College London South Kensington, London, SW7 2AZ, UK · Department of Chemical Engineering, Biotechnology, and Materials University of Chile, Santiago, Chile · Department of Chemical Engineering University College London Gower Street, London, WC1E 6BT, UK

  13. A-SR: Self-Evolving Agentic LLMs for Symbolic Regression via Hierarchical Coordination

    Aug 5, 2026Wenxiao Zhao, Dong Liu, Kaiyi Xu +9Multi-Agent LLM SystemsLLM Agent Training

    Shanghai AI Laboratory · University of California at Los Angeles · Tongji University

  14. Visualizing Graph-to-Answer Mechanism Recovery in Materials-Science Hypothesis Generation

    Aug 4, 2026Shashwat Sourav, Subhadeep Pal, Markus J. Buehler +4LLM Reasoning with GraphsScientific Hypothesis Generation

    Department of Physics, Washington University in St. Louis · Oak Ridge National Laboratory · Lawrence Berkeley National Laboratory +6

  15. Large language models for partial differential equation workflows

    Aug 4, 2026Han Wan, Rui Zhang, Hao SunPDE DiscoveryLarge Language Model-Guided Optimization

    Gaoling School of Artificial Intelligence, Renmin University of China, Beijing 100872, China

  16. Can LLM design high-quality experiments? A Comprehensive and Systematic Benchmark on Autonomous Experimental Design

    Aug 4, 2026Zejun Liu, Jian Wu, Ru Peng +4AI for ScienceBenchmark Design

    Westlake University · Zhejiang University · Nanjing University of Science and Technology +1

  17. AgentPanel: Toward a New Paradigm for Human--AI Collaboration in Exploring Scientific Questions

    Aug 4, 2026Zhiyao Cui, Qianyi Wang, Haoyang Yan +26Multi-Agent LLM SystemsScientific Hypothesis Generation

    Shanghai Artificial Intelligence Laboratory

  18. Long-Horizon Autonomous Architecture Research with a Language-Model Agent: A Behavioural Case Study

    Aug 3, 2026Aon Safdar, Mohamed SaadeldinAI Agents for Scientific DiscoveryNeural Architecture Search

    University College Dublin, Ireland

  19. MOT-SR: Multi-Objective Tool-Augmented Scientific Equation Discovery with Large Language Models

    Jul 31, 2026Boxiao Wang, Runxiang Wang, Kai Li +4Gravitational-Wave AstronomyScientific ML

    National Key Laboratory of Cognition and Decision Intelligence for Complex Systems, Institute of Automation, Chinese Academy of Sciences, Beijing, China · School of Advanced Interdisciplinary Sciences, University of the Chinese Academy of Sciences, Beijing, China · School of Astronomy and Space Science, University of the Chinese Academy of Sciences, Beijing, China +2

  20. Scaling Scientific Discovery Environments for Turn-Level Agentic RL

    Jul 31, 2026Yucheng Xu, Keyi Zhang, Yuyang Yu +4Process SupervisionLarge Language Model-Guided Scientific Discovery

    Shanghai AI Lab

  21. Library Reachability in LSR-Synth: How Anti-Memorization Design Changes the Measurement of Symbolic Discovery

    Jul 30, 2026Zhan'ao Yao, Liang Yin, Zhihao Gao +9Synthetic Benchmark GenerationData Contamination in Language Models

    State Key Laboratory of High Performance Ceramics, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai 200050, China · Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China · School of Advanced Interdisciplinary Sciences, University of Chinese Academy of Sciences, Beijing, China +4

  22. Budget-Aware LLM Discovery via Cost-Calibrated Frontier Utility

    Jul 29, 2026Yansen Zhang, Yilu Liu, Tianyu Liu +6Inference-Time SearchAutomated Algorithm Discovery

    International Digital Economy Academy (IDEA) · City University of Hong Kong · Mohamed bin Zayed University of Artificial Intelligence (MBZUAI)

  23. Scientific Knowledge Discovery in the Age of Large Language Models

    Jul 29, 2026Eleni Adamidi, Serafeim Chatzopoulos, Thanasis VergoulisAI-Assisted Scientific ResearchInformation Retrieval

    IMSI, ATHENA RC

  24. EvoPINN: Agentic Discovery of Executable Algorithms for Physics-Informed Neural Networks

    Jul 29, 2026Peng Yin, Kai Li, Yifan Zhang +1Automated Algorithm DiscoveryLLM-Based Program Synthesis

    School of Advanced Interdisciplinary Sciences, University of Chinese Academy of Sciences, Beijing, China · Institute of Automation, Chinese Academy of Sciences, Beijing, China

  25. OmniQEC: discovering practical quantum error-correcting codes by an AI scientist

    Jul 28, 2026Ge Yan, Shanchuan Li, Pengyue Ma +5AI Agents for Scientific DiscoveryQuantum Error Correction

    College of Computing and Data Science, Nanyang Technological University, Singapore · Department of Electrical Engineering and Computer Science, Tokyo University of Agriculture and Technology, Koganei, Tokyo, Japan · 3Zhejiang University of Technology, China +3

  26. IDEAgent: Agentic Quality-Diversity Search for Research Idea Generation

    Jul 24, 2026Varun Gumma, Navonil Majumder, Soumitra Sinhahajari +1Multi-Agent LLM SystemsQuality-Diversity Optimization

    DeCLaRe Lab, Nanyang Technological University, Singapore

  27. PertReason: A Knowledge-Grounded Benchmark and Framework for Cell-State-Conditioned Mechanistic Reasoning of Perturbation Effects

    Jul 21, 2026Dongkwan Kim, Yiming Gao, Yining Yang +1LLM GroundingSingle-Cell Perturbation Modeling

    Department of Electrical and Computer Engineering, Texas A&M University

  28. Automated Discovery Has No Universally Superior Harness

    Jul 20, 2026Akshat Gupta, Jermaine Lei, Alexander Lu +2Automated Algorithm DiscoveryAutomated Heuristic Design

    UC Berkeley · MIT, MIT-IBM Watson AI Lab

  29. Autonomous Discovery of Wireless Communications Algorithms

    Jul 20, 2026Fayçal Aït Aoudia, Jakob Hoydis, Sebastian Cammerer +4Automated Algorithm DiscoveryLarge Language Model-Guided Optimization

    NVIDIA, 92400 Courbevoie, France · NVIDIA, 10623 Berlin, Germany · NVIDIA, 8004 Zürich, Switzerland

  30. Mathematical Discovery in the Wild: AI-Guided Proofs in Banach Space Theory

    Jul 19, 2026Antonio Acuaviva, Pablo AcuavivaAutomated Theorem ProvingAI-Assisted Scientific Research