MusenZhou

g2g_optimization

graph-to-graph translation using hierarchical graph structure with iterations

Transformer-M

[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)

MOFTransformer

Universal Transfer Learning in Porous Materials, including MOFs.

useful_rdkit_utils

Some useful RDKit functions

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

Uni-Mol

Official Repository for the Uni-Mol Series Methods

deepchem

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

workshop-july-2022

Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022

Force_design

nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

PoreMatMod.jl

a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crystal for a query fragment, then align and install a replacement fragment in its place.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

BayesianOptimization

A Python implementation of global optimization with gaussian processes.

tobacco_3.0

Materials-Search

Applying Machine Learning methodologies in search of novel MOF's and battery materials.