A curated list of awesome AI tools, libraries, papers, datasets, and frameworks that accelerate scientific discovery — from physics and chemistry to biology, materials, and beyond.
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Jun 19, 2026
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AI for science
AI for science is the application of machine learning and artificial intelligence methods to accelerate research and discovery across scientific domains. It encompasses work in protein structure prediction, climate modeling, drug discovery, materials design, and particle physics, among others.
Rather than replacing traditional scientific methods, AI for science augments them by learning patterns from experimental and simulation data to generate hypotheses, design experiments, and build fast surrogate models. Landmark examples include AlphaFold for protein structure prediction, GraphCast for weather forecasting, and FermiNet for quantum chemistry.
Here are 152 public repositories matching this topic...
Democratizing AI scientists with ToolUniverse
agents autonomous-agents ai-agents tool-use lrm ai-scientists llms reasoning-agent ai-for-science automated-science ai-communication co-pilot mcp-servers reasoning-language-models co-scientist scientific-skill
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Jun 19, 2026 - Python
AgentSociety 2 is a modern, LLM-native agent simulation platform designed for social science research and experimental design. It provides a flexible framework for creating and managing intelligent agents in simulated environments.
agent simulation agent-based-modeling social-simulation ai-assistants multi-agents ai-for-science harness-engineering agentsociety2 ai-social-scientist
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Jun 19, 2026 - Python
AutoScientists: Self-Organizing Agent Teams for Long-Running Scientific Experimentation
agents self-organizing ai-scientists ai-for-science automated-science long-running-agents self-evolving-agents ai-for-scientific-discovery
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May 28, 2026 - Python
Scholar All-In-One: A research infrastructure for AI agents
scientific-computing scientific-research autonomous-research ai-agent research-tools ai-for-science computational-research agentic-search agentic-science research-workflow autoresearch
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Jun 12, 2026 - Python
Any research. One Claw. 🦞 From any materials to research with fully autonomous & skill-driven researcher.
skills multi-agent ai-agents scientific-discovery autonomous-research ai-for-science research-automation llm-agents cursor-ai self-evolving agentic-systems
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May 9, 2026 - Python
❓Curie: Automated and Rigorous Scientific Experimentation with AI Agents
cli artificial-intelligence gpt ai-agents scientific-research scientific-experiment llm ai-for-science
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Sep 28, 2025 - Python
A Collection of Awesome Large Weather Models (LWMs) | AI for Earth (AI4Earth) | AI for Science (AI4Science)
weather oceanography meteorology ocean-modelling weather-forecast nowcasting ai-for-earth atmosphere-model ai-for-science foundation-model large-weather-models
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Jun 23, 2025
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry computational-physics drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design equiformer
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Apr 10, 2026 - Python
Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax), MATLAB, R
python benchmark ai julia matlab pytorch ode partial-differential-equations differential-equations differentialequations sde pde dae jax neural-ode scientific-machine-learning nerual-differential-equations sciml ai-for-science
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Jun 10, 2026 - MATLAB
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
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Jan 10, 2024 - Python
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
science natural-language-processing resource instructions molecule dataset protein generation llama datasets biomedical instruction instruction-following large-language-models ai-for-science mol-instruction iclr2024
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Oct 28, 2024 - Python
[updating] Chinese Medical Dataset 致力于详细整理所有现有中文医学数据集，包括详细的数据汇总、数据示例、下载链接等。
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Aug 6, 2024
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design equiformer
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Feb 11, 2025 - Python
Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.
chemistry molecular-structures molecule representation language-model smiles molecular-modeling smiles-strings ai-agent smiles-code large-language-models llm ai-for-science coding-agent molecode
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Jun 4, 2026 - Python
Automated Hypothesis Testing with Agentic Sequential Falsifications
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May 14, 2025 - Python
Fully Autonomous AI Research System with Self-Evolution, built natively on Claude Code
mcp self-healing autonomous-agents multi-agent-system paper-generation scientific-discovery autonomous-research ai-agent gpu-scheduling ai-for-science automated-science research-automation llm-agents ai-scientist self-evolving deepresearch claude-code autoresearch vibe-research experiment-execution
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Mar 25, 2026 - Python
[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling
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Feb 4, 2025 - Python
Learning the language of protein-protein interactions
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Jun 15, 2026 - Python
Terminal-Bench-Science: Evaluating AI Agents on Complex Real-World Scientific Workflows in the Terminal
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Jun 18, 2026 - Python
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