Popular GitHub Repositories for Chemistry

Message Passing Neural Networks for Molecule Property Prediction

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

Tensorflow + Molecules = TensorMol

ANI-1 neural net potential with python interface (ASE)

active learning for accelerated high-throughput virtual screening

Pytorch differentiable molecular dynamics

What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

Optimising chemical reactions using machine learning

A collection of Nerual Network Models for chemistry

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Atoms In Molecules Neural Network Potential

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

MACE-MP models

Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"

How good are LLMs at chemistry?