Implementation of Denoising Diffusion Probabilistic Model in Pytorch

Python Suite for Advanced General Ensemble Simulations

Chemcrow

Open source package for accelerated symbolic discovery of fundamental laws.

Make innovations onto the RefineGNN model. For example, one innovation is to replace the GRU used for the framework region with a Transformer encoder.

Differentiable, Hardware Accelerated, Molecular Dynamics

OpenMM is a toolkit for molecular simulation using high performance GPU code.

This is a lightweight python script to abbreviate the journal names in your latex bib file.

Jupyter notebooks for "A high-bias, low-variance introduction to Machine Learning for physicists"

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

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

A highly efficient and modular implementation of Gaussian Processes in PyTorch

Public release of SSAGES

Accelerated sampling framework with autoencoder-based method