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

Official repository for the Boltz biomolecular interaction models

A modular framework for neural networks with Euclidean symmetry

Official PyTorch Implementation of "SiT: Exploring Flow and Diffusion-based Generative Models with Scalable Interpolant Transformers"

End-To-End Molecular Dynamics (MD) Engine using PyTorch

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained …

Open source implementation of "Neural Message Passing for Quantum Chemistry"

SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction

Computations involving Lie groups and harmonic analysis

A collection of QM data for training potential functions

Code release for Transferability vs. Discriminability: Batch Spectral Penalization for Adversarial Domain Adaptation (ICML 2019)

🔗 PyTorch implementation of the Parallelized Natural Extension Reference Frame algorithm

Calculation of Product Operator for Nuclear Magnetic Resonance Spectroscopy Using Python