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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LLM-Guided Open Hypothesis Learning from Autonomous Scanning Probe Microscopy Experiments
May 7, 2026Boris Slautin, Utkarsh Pratiush, Yu Liu +2Scientific Hypothesis Generation Large Language Model-Guided Scientific Discovery
Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37923, USA
When Does Critique Improve AI-Assisted Theoretical Physics? SCALAR: Structured Critic--Actor Loop for Agentic Reasoning
May 7, 2026Vasilis Niarchos, Constantinos Papageorgakis, Alexander G. Stapleton +1AI for Science AI Agent Evaluation
Department of Physics, CCTP and ITCP, University of Crete, 71303, Greece · Centre for Theoretical Physics, Department of Physics and Astronomy, Queen Mary University of London, London E1 4NS, United Kingdom · Theoretical Physics Department, CERN, Geneva, Switzerland +1
Agentic Discovery of Exchange-Correlation Density Functionals
May 6, 2026Titouan Duston, Jiashu Liang, Yuanheng Wang +6Quantum Chemistry Large Language Model-Guided Optimization
ByteDance Seed · Princeton University · Work done at ByteDance Seed
Evolving Idea Graphs with Learnable Edits-and-Commits for Multi-Agent Scientific Ideation
May 6, 2026Jiangwen Dong, Bo Li, Wanyu LinMulti-Agent LLM Systems Scientific Hypothesis Generation
1The Hong Kong Polytechnic University · 2The Hong Kong University of Science and Technology
Programmatic Context Augmentation for LLM-based Symbolic Regression
May 4, 2026Hao Liu, Xiao-Wen Yang, Atharva Sehgal +4Large Language Model-Guided Optimization Large Language Model-Guided Scientific Discovery
Caltech · Nanjing University · University of Texas at Austin +1
Molecular Representations for Large Language Models
May 3, 2026Nicholas T. Runcie, Fergus Imrie, Charlotte M. DeaneLLM Evaluation Large Language Model-Guided Scientific Discovery
Department of Statistics University of Oxford Oxford, UK
Structure Liberates: How Constrained Sensemaking Produces More Novel Research Output
May 1, 2026James Mooney, Zae Myung Kim, Young-Jun Lee +1AI Agents for Scientific Discovery Scientific Hypothesis Generation
University of Minnesota
Proteo-R1: Reasoning Foundation Models for De Novo Protein Design
May 1, 2026Fang Wu, Weihao Xuan, Heli Qi +26Generative Modeling 3D Molecular Generation
Stanford University
Models Recall What They Violate: Constraint Adherence in Multi-Turn LLM Ideation
Apr 30, 2026Garvin KruthofLLM Evaluation LLM Alignment
Technical University of Munich
AgentEconomist: An End-to-end Agentic System Translating Economic Intuitions into Executable Computational Experiments
Apr 30, 2026Jiaju Chen, Jinghua Piao, Xia Xu +4AI-Assisted Scientific Research Large Language Model-Guided Scientific Discovery
Zhongguancun Academy Beijing, China · University of Science and Technology of China Hefei, China · Department of Electronic Engineering, Tsinghua University Beijing, China +1
METASYMBO: Multi-Agent Language-Guided Metamaterial Discovery via Symbolic Latent Evolution
Apr 30, 2026Jianpeng Chen, Wangzhi Zhan, Dongqi Fu +5Materials Science Large Language Model-Guided Scientific Discovery
Virginia Tech · Meta AI · University of California Los Angeles +2
Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery
Apr 26, 2026Mingze Li, Yu Rong, Songyou Li +16AI Agents for Scientific Discovery Materials Property Prediction
Gaoling School of Artificial Intelligence, Renmin University of China, Beijing, China. · DAMO Academy, Alibaba Group, Hangzhou, China. · Hupan Lab, Hangzhou, China. +2
Doubly Saturated Ramsey Graphs: A Case Study in Computer-Assisted Mathematical Discovery
Apr 23, 2026Benjamin Przybocki, John Mackey, Marijn J. H. Heule +1Large Language Model-Guided Scientific Discovery
Carnegie Mellon University, Pittsburgh, USA
Generative Discovery of Magnetic Insulators under Competing Physical Constraints
Apr 22, 2026Qiulin Zeng, Tahiya Chowdhury, Md Shafayat HossainMaterials Science Crystal Structure Generation
Department of Math, University of Southern California, Los Angeles, CA, 90007 · Department of Computer Science, Colby College, Waterville, ME, 04901 · Department of Materials Science and Engineering, University of California, Los Angeles, Los Angeles, CA 90095, United States +1
Expanding the extreme-k dielectric materials space through physics-validated generative reasoning
Apr 22, 2026Hossain Hridoy, Tahiya Chowdhury, Md Shafayat HossainMaterials Science Large Language Model-Guided Scientific Discovery
Department of Chemical Engineering, Bangladesh University of Engineering and Technology, Dhaka, Bangladesh. · Department of Computer Science, Colby College, Waterville, ME, USA. · Department of Materials Science and Engineering, University of California, Los Angeles, CA, USA. +2
Enhancing Research Idea Generation through Combinatorial Innovation and Multi-Agent Iterative Search Strategies
Apr 22, 2026Shuai Chen, Chengzhi ZhangMulti-Agent LLM Systems Computational Creativity
Department of Information Management, Nanjing University of Science and Technology, Nanjing, 210094 China
LLM-guided phase diagram construction through high-throughput experimentation
Apr 22, 2026Ryo Tamura, Haruhiko Morito, Yuna Oikawa +7Materials Science Large Language Model-Guided Scientific Discovery
Center for Basic Research on Materials, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan · Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwa-no-ha, Kashiwa, Chiba 277-8561, Japan · RIKEN Center for Advanced Intelligence Project, 1-4-1 Nihonbashi, Chuo-ku, Tokyo 103-0027, Japan +8
Evaluation-driven Scaling for Scientific Discovery
Apr 21, 2026Haotian Ye, Haowei Lin, Jingyi Tang +22Large Language Model-Guided Optimization Inference-Time Scaling
Wizard Intelligence Learning Lab, Stanford University · Peking University, Tsinghua University
ClimAgent: LLM as Agents for Autonomous Open-ended Climate Science Analysis
Apr 18, 2026Hao Wang, Jindong Han, Wei Fan +1AI Agents for Scientific Discovery Climate Science
1The Hong Kong University of Science and Technology (Guangzhou) · 3Shandong University · University of Auckland +1
Debate as Reward: A Multi-Agent Reward System for Scientific Ideation via RL Post-Training
Apr 17, 2026Moein Salimi, Babak Hosseini Mohtasham, Amin Aghakasiri +6Reward Hacking RL for Language Models
Sharif University of Technology · University of Tehran · Sharif University of Technology[cs.AI]
Large Language Models Meet Biomedical Knowledge Graphs for Mechanistically Grounded Therapeutic Prioritization
Apr 17, 2026Chih-Hsuan Wei, Chi-Ping Day, Zhizheng Wang +8LLM Grounding Large Language Model-Guided Scientific Discovery
Division of Intramural Research (DIR), National Library of Medicine (NLM), National Institutes of Health (NIH); Bethesda, MD 20894, USA · Cancer Data Science Laboratory, Center for Cancer Research, National Cancer Institute (NCI), National Institutes of Health (NIH), Bethesda, MD 20894, USA · Dartmouth Health, Dartmouth Hitchcock Medical Center, Lebanon, NH, USA +2
PRL-Bench: A Comprehensive Benchmark Evaluating LLMs' Capabilities in Frontier Physics Research
Apr 16, 2026Tingjia Miao, Wenkai Jin, Muhua Zhang +19LLM Evaluation AI Agent Benchmarks
School of Artificial Intelligence, Shanghai Jiao Tong University · Zhiyuan College, Shanghai Jiao Tong University · School of Physics and Astronomy, Shanghai Jiao Tong University +7
Continuous Knowledge Metabolism: Generating Scientific Hypotheses from Evolving Literature
Apr 14, 2026Jinkai Tao, Yubo Wang, Xiaoyu Liu +1Scientific Discovery Scientific Hypothesis Generation
TsingyuAI, Beijing, China · School of Information, Central University of Finance and Economics, Beijing, China · Thrust of Artificial Intelligence, The Hong Kong University of Science and Technology (Guangzhou), Guangzhou, China +1
Learning to Predict Future-Aligned Research Proposals with Language Models
Mar 28, 2026Heng Wang, Pengcheng Jiang, Jiashuo Sun +4LLM Evaluation Research Idea Generation
University of Illinois Urbana-Champaign
Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent
Mar 1, 2026Achuth Chandrasekhar, Janghoon Ock, Amir Barati FarimaniLLM Agent Orchestration Materials Science
Mechanical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA · Department of Chemical and Biomolecular Engineering, University of Nebraska–Lincoln, Lincoln, NE 68588, USA · Biomedical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, USA +3
A Probabilistic Framework for LLM-Based Model Discovery
Feb 20, 2026Stefan Wahl, Raphaela Schenk, Ali Farnoud +2Large Language Model-Guided Scientific Discovery
Machine Learning in Science, University of Tübingen, Tübingen, Germany · Tübingen AI Center, Tübingen, Germany · Boehringer Ingelheim, Biberach, Germany +1
ImprovEvolve: Basin-Hopping Meets LLM-Guided Evolutionary Search
Feb 10, 2026Alexey Kravatskiy, Valentin Khrulkov, Ivan OseledetsAutomated Algorithm Discovery Evolutionary Optimization
1MIRIAI, Russia · 2FusionBrain Lab, Russia · 3AXXX, Russia +1
Towards Solving the Gilbert-Pollak Conjecture via Large Language Models
Jan 29, 2026Yisi Ke, Tianyu Huang, Yankai Shu +3Combinatorial Optimization Large Language Model-Guided Scientific Discovery
School of EECS, Peking University · School of Mathematical Sciences, Peking University · State Key Laboratory of General Artificial Intelligence, Peking University, Beijing, China +2
Structural Enforcement of Statistical Rigor in AI-Driven Discovery: A Functional Architecture
Nov 10, 2025Karen SargsyanFDR Control Formal Verification
aInstitute of Chemistry, Academia Sinica, Taipei, Taiwan
Agentic Exploration of Physics Models
Sep 29, 2025Maximilian Nägele, Florian MarquardtAI Agents for Scientific Discovery Scientific Discovery
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

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LLM-Guided Open Hypothesis Learning from Autonomous Scanning Probe Microscopy Experiments

Boris Slautin, Utkarsh Pratiush, Yu Liu, Kamyar Barakati+1

Department of Materials Science and Engineering, University of Tennessee, Knoxville, TN 37923, USA

Scientific Hypothesis Generation Large Language Model-Guided Scientific Discovery Autonomous Experimentation

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Autonomous experimentation has transformed microscopy and materials discovery by enabling closed-loop optimization including imaging and spectroscopy tuning, strucutre property relationship discovery, and exploration of combinatorial libraries. However, most current workflows remain limited to selecting measurements within fixed objective or hypothesis spaces, rather than generating new physical models from experimental data. Here, we introduce an open hypothesis-learning framework that combines symbolic regression with large-language-model-based physical evaluation and implement it for autonomous scanning probe microscopy. Symbolic regression generates candidate analytical relationships directly from sparse measurements, while the language-model evaluator ranks these candidates according to physical plausibility, scaling behavior, and consistency with known mechanisms. We demonstrate the approach on autonomous piezoresponse force microscopy measurements of ferroelectric domain switching in a PZT thin film. Starting from five seed measurements, the workflow evolves from physically incomplete candidate expressions toward interpretable voltage-time growth laws consistent with kinetic domain-wall motion. This work extends autonomous microscopy from closed-loop optimization toward open hypothesis discovery, where candidate physical laws emerge from the experiment itself rather than being specified in advance. More broadly, the framework establishes a route for integrating symbolic regression, physical reasoning, and adaptive experimentation into hierarchical autonomous scientific workflows.

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