Rotary Transformer

Fast and memory-efficient exact attention

🤗 Diffusers: State-of-the-art diffusion models for image and audio generation in PyTorch and FLAX.

Code for the paper https://arxiv.org/abs/2402.04997

Unleash the true power of scheduling

Tool for producing high quality forecasts for time series data that has multiple seasonality with linear or non-linear growth.

A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

General purpose tools for high-throughput catalysis

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

Official release of code for "Oops I Took A Gradient: Scalable Sampling for Discrete Distributions"

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Solvation model for the plane wave DFT code VASP.

Powerful, efficient particle trajectory analysis in scientific Python.

Flexible and powerful tensor operations for readable and reliable code (for pytorch, jax, TF and others)

molSimplify code

FAIR Chemistry's library of machine learning methods for chemistry

LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Bayesian Modeling and Probabilistic Programming in Python

An HTML+CSS template for making more accessible posters

Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).

Public development project of the LAMMPS MD software package

Graphormer is a general-purpose deep learning backbone for molecular modeling.

GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

Implementation of Reinforcement Learning Algorithms. Python, OpenAI Gym, Tensorflow. Exercises and Solutions to accompany Sutton's Book and David Silver's course.