ai-for-science

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ai-boost /awesome-ai-for-science

Star770

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.

awesome bioinformatics awesome-list scientific-ai ai4science ai-for-science ai4s

UpdatedNov 30, 2025

mims-harvard /ToolUniverse

Star755

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

UpdatedDec 14, 2025
Python

SciML /SciMLBenchmarks.jl

Sponsor

Star335

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

UpdatedDec 3, 2025
MATLAB

jaychempan /Awesome-LWMs

Star325

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

UpdatedJun 23, 2025

guanjq /targetdiff

Star313

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

drug-design diffusion-models iclr2023 ai-for-science equivariant-networks

UpdatedJan 10, 2024
Python

atomicarchitects /equiformer_v2

Star313

[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

UpdatedFeb 11, 2025
Python

Just-Curieous /Curie

Star308

❓Curie: Automated and Rigorous Scientific Experimentation with AI Agents

cli artificial-intelligence gpt ai-agents scientific-research scientific-experiment llm ai-for-science

UpdatedSep 28, 2025
Python

zjunlp /Mol-Instructions

Star290

[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

UpdatedOct 28, 2024
Python

atomicarchitects /equiformer

Star264

[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

UpdatedFeb 11, 2025
Python

snap-stanford /POPPER

Star237

Automated Hypothesis Testing with Agentic Sequential Falsifications

agent hypothesis-testing llm ai-for-science

UpdatedMay 14, 2025
Python

Mengqi97 /chinese-medical-dataset

Star219

[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。

ai-for-science chinese-medical-dataset

UpdatedAug 6, 2024

black-yt /WeatherGFT

Star187

[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling

weather physics prediction pde ai-for-earth neurips ai-for-science neurips-2024

UpdatedFeb 4, 2025
Python

blazerye /DrugAssist

Star137

[Briefings In Bioinformatics] DrugAssist: A Large Language Model for Molecule Optimization

drug-discovery molecule-generation large-language-models ai-for-science instruction-tuning molecule-optimization instruction-datasets

UpdatedApr 2, 2025
Python

VarunUllanat /mint

Star107

Learning the language of protein-protein interactions

computational-biology protein-sequence ai-for-science

UpdatedSep 22, 2025
Python

deepmodeling /AI4Science101

Star99

AI for Science

ai-for-science

UpdatedApr 11, 2024
Python

alibaba /graph-gpt

Star96

Generative Pre-trained Graph Eulerian Transformer [ICML2025]

ai graph gpt molecular-modeling ogb graphlearning ai-for-science

UpdatedNov 21, 2025
Python

Official PyTorch implementation of PSE/PSRN: Fast and efficient symbolic expression discovery through parallelized symbolic enumeration. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.

symbolic symbolic-regression symbolic-computation chaotic-dynamical-systems explainable-ai interpretable-machine-learning sciml mahine-learning ai4science ai-for-science

UpdatedDec 16, 2025
Python

PaddlePaddle /PaddleMaterials

Star73

PaddleMaterials is a data-mechanism dual-driven, foundation model development and deployment, end to end toolkit based on PaddlePaddle deep learning framework for materials science and engineering.

deep-learning nmr-spectroscopy structure-generator property-prediction ai-for-science machine-learning-interatomic-potential material-discovery aiforscience ai-for-materials