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Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 250,000+ scientists worldwide. 177 ready-to-use validated skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
PennyLane is an open-source quantum software platform for quantum computing, quantum machine learning, and quantum chemistry. Create meaningful quantum algorithms, from inspiration to implementation.
Message Passing Neural Networks for Molecule Property Prediction
Curated list of open-source quantum software projects.
A curated list of Python packages related to chemistry
Free interactive 3D science lessons for high school · 铜匠实验室 · https://lab.tongjiang.app
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
WebGL accelerated JavaScript molecular graphics library
Python package for graph neural networks in chemistry and biology
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
⚗ A package useful for chemistry written in Python
The Chemistry Development Kit
Molecular Processing Made Easy.
Benchmarks for generative chemistry
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
In-browser falling-sand simulation game with over 500 elements and thousands of reactions.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Parsers and algorithms for computational chemistry logfiles
Universal cheminformatics toolkit, utilities and database search tools
A Flutter Package to render Mathematics, Physics and Chemistry Equations based on LaTeX