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.
-
Updated
Nov 30, 2025
#
ai-for-science
Here are 63 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
-
Updated
Dec 14, 2025 - 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
-
Updated
Dec 3, 2025 - MATLAB
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
-
Updated
Jun 23, 2025
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
-
Updated
Jan 10, 2024 - Python
[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
-
Updated
Feb 11, 2025 - Python
❓Curie: Automated and Rigorous Scientific Experimentation with AI Agents
cli artificial-intelligence gpt ai-agents scientific-research scientific-experiment llm ai-for-science
-
Updated
Sep 28, 2025 - 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
-
Updated
Oct 28, 2024 - Python
[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
-
Updated
Feb 11, 2025 - Python
Automated Hypothesis Testing with Agentic Sequential Falsifications
-
Updated
May 14, 2025 - 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。
-
Updated
Aug 6, 2024
[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling
-
Updated
Feb 4, 2025 - Python
[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
-
Updated
Apr 2, 2025 - Python
Learning the language of protein-protein interactions
-
Updated
Sep 22, 2025 - Python
Generative Pre-trained Graph Eulerian Transformer [ICML2025]
-
Updated
Nov 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
-
Updated
Dec 16, 2025 - Python
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
-
Updated
Dec 16, 2025 - Python
[ICML 2025] HypotheSAEs: Hypothesizing interpretable relationships in text datasets using sparse autoencoders. https://arxiv.org/abs/2502.04382
-
Updated
Oct 29, 2025 - Jupyter Notebook
Generating and validating natural-language explanations for the brain.
data-science machine-learning natural-language-processing neuroscience artificial-intelligence fmri gpt explanation language-model interpretability xai fmri-data-analysis huggingface gpt4 large-language-models ai-for-science mechanistic-interpretability automated-interpretability interpretable-embeddings
-
Updated
Nov 11, 2025 - Jupyter Notebook
Improve this page
Add a description, image, and links to the ai-for-science topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the ai-for-science topic, visit your repo's landing page and select "manage topics."