Starred repositories
The Stockfish chess engine for web browsers
FAIR Chemistry's library of machine learning methods for chemistry
A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.
Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles
Force-field-enhanced Neural Networks optimized library
train and use graph-based ML models of potential energy surfaces
dataset augmentation for atomistic machine learning
Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
A computer science textbook
Home for "How To Scale Your Model", a short blog-style textbook about scaling LLMs on TPUs
Benchmarks for differentiable programming across languages and domains.
A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
Torch-native, batchable, atomistic simulations.
Repository of Quantum Datasets Publicly Available
Example code for "Ordinal Confidence Level Assignments for Regression Model Predictions"
Efficient And Fully Differentiable Extended Tight-Binding
A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
Puzzles for learning Triton
STORMM: Structure and TOpology Replica Molecular Mechanics
repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
AlphaFold Meets Flow Matching for Generating Protein Ensembles
Perform stability tests for Neural Network Potentials
Development repository for the Triton language and compiler
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.