DeepChem
Deep learning library for Chemistry based on Tensorflow
README
DeepChem Website | Documentation | Colab Tutorial | Discussion Forum | Discord | Model Wishlist | Tutorial Wishlist DeepChem aims to provide a high quality open-source toolchain that democratizes the use of deep-learning in drug discovery, materials science, quantum chemistry, and biology. Table of contents: Requirements Installation Stable version Nightly build version Docker From source From source lightweight Getting Started Discord About Us Contributing to DeepChem Citing DeepChem…
- Repository
- github.com/deepchem/deepchem
Source attribution
- Awesome Cheminformatics — github.com/deepchem/deepchem
- Awesome AI for Science — github.com/deepchem/deepchem
- GitHub — github.com/deepchem/deepchem
Related resources
E(3)-equivariant neural network interatomic potentials achieving DFT accuracy with up to 1000× less training data than invariant models, foundational architecture behind MACE and Allegro (Harvard, MIT, Nature Communications 2022)
Provides functionality for producing geometric representations of protein and RNA structures, and biological interaction networks.
OpenChem is a deep learning toolkit for Computational Chemistry with PyTorch backend.
Cross-platform library for differentiable programming of quantum computers with automatic differentiation, enabling hybrid quantum-classical machine learning for quantum chemistry, quantum physics, and NISQ algorithm research (Xanadu, 3k+ stars)
Open-source framework for building physics-ML models at scale (renamed from Modulus, 2025)
Equivariant graph attention Transformer (ICLR2023)