| KAN 2.0: Kolmogorov-Arnold Networks Meet Science | Aug 19, 2024 | Kolmogorov-Arnold Networksscientific discovery | CodeCode Available | 11 |
| The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery | Aug 12, 2024 | Language ModelingLanguage Modelling | CodeCode Available | 11 |
| AgentRxiv: Towards Collaborative Autonomous Research | Mar 23, 2025 | Mathscientific discovery | CodeCode Available | 9 |
| Agent Laboratory: Using LLM Agents as Research Assistants | Jan 8, 2025 | scientific discovery | CodeCode Available | 9 |
| AI-Researcher: Autonomous Scientific Innovation | May 24, 2025 | scientific discovery | CodeCode Available | 7 |
| The AI Scientist-v2: Workshop-Level Automated Scientific Discovery via Agentic Tree Search | Apr 10, 2025 | scientific discovery | CodeCode Available | 7 |
| O1 Replication Journey: A Strategic Progress Report -- Part 1 | Oct 8, 2024 | Mathscientific discovery | CodeCode Available | 7 |
| SciAgents: Automating scientific discovery through multi-agent intelligent graph reasoning | Sep 9, 2024 | AI AgentKnowledge Graphs | CodeCode Available | 5 |
| LLM4AD: A Platform for Algorithm Design with Large Language Model | Dec 23, 2024 | Language ModelingLanguage Modelling | CodeCode Available | 4 |
| Improving Parallel Program Performance with LLM Optimizers via Agent-System Interfaces | Oct 21, 2024 | Code Generationscientific discovery | CodeCode Available | 4 |
| On the limits of agency in agent-based models | Sep 14, 2024 | Computational Efficiencycounterfactual | CodeCode Available | 4 |
| A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery | Jun 16, 2024 | scientific discoverySurvey | CodeCode Available | 4 |
| Autonomous LLM-driven research from data to human-verifiable research papers | Apr 24, 2024 | scientific discovery | CodeCode Available | 4 |
| BioReason: Incentivizing Multimodal Biological Reasoning within a DNA-LLM Model | May 29, 2025 | Large Language Modelscientific discovery | CodeCode Available | 3 |
| MM-Agent: LLM as Agents for Real-world Mathematical Modeling Problem | May 20, 2025 | Mathematical Reasoningscientific discovery | CodeCode Available | 3 |
| From Automation to Autonomy: A Survey on Large Language Models in Scientific Discovery | May 19, 2025 | Navigatescientific discovery | CodeCode Available | 3 |
| Agentic Deep Graph Reasoning Yields Self-Organizing Knowledge Networks | Feb 18, 2025 | graph constructionLarge Language Model | CodeCode Available | 3 |
| Safety at Scale: A Comprehensive Survey of Large Model Safety | Feb 2, 2025 | Autonomous DrivingData Poisoning | CodeCode Available | 3 |
| In-situ graph reasoning and knowledge expansion using Graph-PReFLexOR | Jan 14, 2025 | Knowledge GraphsLanguage Modeling | CodeCode Available | 3 |
| Can LLMs Generate Novel Research Ideas? A Large-Scale Human Study with 100+ NLP Researchers | Sep 6, 2024 | Experimental Designscientific discovery | CodeCode Available | 3 |
| Recent Advances on Machine Learning for Computational Fluid Dynamics: A Survey | Aug 22, 2024 | scientific discoverySymbolic Regression | CodeCode Available | 3 |
| A Review of Large Language Models and Autonomous Agents in Chemistry | Jun 26, 2024 | Property Predictionscientific discovery | CodeCode Available | 3 |
| DISCOVERYWORLD: A Virtual Environment for Developing and Evaluating Automated Scientific Discovery Agents | Jun 10, 2024 | Benchmarkingscientific discovery | CodeCode Available | 3 |
| Accelerating Scientific Discovery with Generative Knowledge Extraction, Graph-Based Representation, and Multimodal Intelligent Graph Reasoning | Mar 18, 2024 | Graph SamplingKnowledge Graphs | CodeCode Available | 3 |
| Scientific Large Language Models: A Survey on Biological & Chemical Domains | Jan 26, 2024 | scientific discoverySurvey | CodeCode Available | 3 |
| Open Source Planning & Control System with Language Agents for Autonomous Scientific Discovery | Jul 9, 2025 | Language ModelingLanguage Modelling | CodeCode Available | 2 |
| LLaMEA-BO: A Large Language Model Evolutionary Algorithm for Automatically Generating Bayesian Optimization Algorithms | May 27, 2025 | Bayesian OptimizationBenchmarking | CodeCode Available | 2 |
| AI-Driven Automation Can Become the Foundation of Next-Era Science of Science Research | May 17, 2025 | scientific discovery | CodeCode Available | 2 |
| HypoBench: Towards Systematic and Principled Benchmarking for Hypothesis Generation | Apr 15, 2025 | Benchmarkingscientific discovery | CodeCode Available | 2 |
| AI-Newton: A Concept-Driven Physical Law Discovery System without Prior Physical Knowledge | Apr 2, 2025 | scientific discovery | CodeCode Available | 2 |
| BixBench: a Comprehensive Benchmark for LLM-based Agents in Computational Biology | Feb 28, 2025 | Multiple-choicescientific discovery | CodeCode Available | 2 |
| Protein Large Language Models: A Comprehensive Survey | Feb 21, 2025 | ArticlesProtein Structure Prediction | CodeCode Available | 2 |
| DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra | Feb 13, 2025 | DecoderDe novo molecule generation from MS/MS spectrum (bonus chemical formulae) | CodeCode Available | 2 |
| From Generalist to Specialist: A Survey of Large Language Models for Chemistry | Dec 28, 2024 | scientific discoverySurvey | CodeCode Available | 2 |
| Many Heads Are Better Than One: Improved Scientific Idea Generation by A LLM-Based Multi-Agent System | Oct 12, 2024 | Experimental Designscientific discovery | CodeCode Available | 2 |
| MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses | Oct 9, 2024 | scientific discoveryvalid | CodeCode Available | 2 |
| ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery | Oct 7, 2024 | scientific discovery | CodeCode Available | 2 |
| SciLitLLM: How to Adapt LLMs for Scientific Literature Understanding | Aug 28, 2024 | Instruction Followingscientific discovery | CodeCode Available | 2 |
| OlympicArena: Benchmarking Multi-discipline Cognitive Reasoning for Superintelligent AI | Jun 18, 2024 | Benchmarkingscientific discovery | CodeCode Available | 2 |
| Flow of Reasoning:Training LLMs for Divergent Problem Solving with Minimal Examples | Jun 9, 2024 | ARCDiversity | CodeCode Available | 2 |
| BioDiscoveryAgent: An AI Agent for Designing Genetic Perturbation Experiments | May 27, 2024 | AI AgentBayesian Optimization | CodeCode Available | 2 |
| LLM and Simulation as Bilevel Optimizers: A New Paradigm to Advance Physical Scientific Discovery | May 16, 2024 | Bilevel Optimizationscientific discovery | CodeCode Available | 2 |
| Active Learning with Fully Bayesian Neural Networks for Discontinuous and Nonstationary Data | May 16, 2024 | Active Learningscientific discovery | CodeCode Available | 2 |
| SciInstruct: a Self-Reflective Instruction Annotated Dataset for Training Scientific Language Models | Jan 15, 2024 | MathMathematical Reasoning | CodeCode Available | 2 |
| Multi-Fidelity Active Learning with GFlowNets | Jun 20, 2023 | Active LearningBayesian Optimization | CodeCode Available | 2 |
| Ten Quick Tips for Harnessing the Power of ChatGPT/GPT-4 in Computational Biology | Mar 29, 2023 | ChatbotPrompt Engineering | CodeCode Available | 2 |
| Accelerating Material Design with the Generative Toolkit for Scientific Discovery | Jul 8, 2022 | Drug DiscoveryMaterials Screening | CodeCode Available | 2 |
| LMR-BENCH: Evaluating LLM Agent's Ability on Reproducing Language Modeling Research | Jun 19, 2025 | Language ModelingLanguage Modelling | CodeCode Available | 1 |
| ClimateChat: Designing Data and Methods for Instruction Tuning LLMs to Answer Climate Change Queries | Jun 12, 2025 | scientific discovery | CodeCode Available | 1 |
| HSG-12M: A Large-Scale Spatial Multigraph Dataset | Jun 10, 2025 | Graph Learningscientific discovery | CodeCode Available | 1 |
