Acellera/AceFF-2-OMOL

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Universal molecular toolkit that can be used for molecular fingerprinting, substructure search, and molecular visualization written in C++ package, with Java, C#, and Python wrappers.

High-Throughput Molecular Dynamics: Programming Environment for Molecular Discovery.

A python package for optimizing chemical reactions using machine learning (contains 10 algorithms + several benchmarks).

This repository comprises a collection of TrajCast models, a framework for forecasting molecular dynamics (MD) trajectories using autoregressive equivariant message-passing networks. Provided with a starting configuration comprising information about atom types, atomic positions, and velocities,…

Distributed and Parallel Molecular Docking Platform