Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

Open Source Tamil NLP Tools - தமிழ் இயற்கை மொழி பகுப்பாய்வு நிரல்தொகுப்பு

ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.

Differentiate all the things!

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" …

Deep learning quantum Monte Carlo for electrons in real space

learning coarse-grained force fields

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

Deep learning infrastructure for genomics

Zero-knowledge virtual machine written in Rust

JAXChem is a JAX-based deep learning library for complex and versatile chemical modeling

Strategies for Pre-training Graph Neural Networks

Scripts and input files associated with docking and free energy calculations for the COVID Moonshot

Software package for computer aided synthesis planning

Lattice Convolutional Neural Network (LCNN)

A collaborative review of the emerging COVID-19 literature. Join the chat here:

CellBox: Interpretable Machine Learning for Perturbation Biology

CReM: chemically reasonable mutations framework

An experimental package for open source algorithms for computational modeling and analysis of protein structures.

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Remove effects of truncated side-products from read count data of a DNA-encoded library.

An experimental package for deep learning for molecular docking

The official sources for the RDKit library

Standardized data set for machine learning of protein structure

Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different domains of protein biology.

An experimental repo for experimenting with PyTorch models

Multi-cellular, multi-scale model of CD4+ T cells integrating multiple mathematical and computational approaches.

Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)

Moleculenet.ai Datasets And Splits