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geometric-gnn-dojo

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

good

GOOD: A Graph Out-of-Distribution Benchmark [NeurIPS 2022 Datasets and Benchmarks]

guided-diffusion

hiprgen

leftnet

m2hub

mace

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

mat

The official implementation of the Molecule Attention Transformer.

materials_discovery

matgl

Graph deep learning library for materials

mokit

Orbital transfer and automatic multi-reference calculation for quantum chemistry

moleculesde

A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23

moleculestm

Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-6)

nequip

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

new_test_read_the_docs

new_test_read_the_docs

oareactdiff

pyscf

Python module for quantum chemistry

python-for-tensor-network-tutorial

Python for Tensor Network: Tutorial. The lecturing vedios (in Chinese) can be found at https://space.bilibili.com/401005433

quantumdeepfield_molecule

Quantum deep field for molecule

rascore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

rcg

PyTorch implementation of RCG https://arxiv.org/abs/2312.03701

rnmc

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

schnetpack-gschnet

G-SchNet extension for SchNetPack

schnorb

Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions

spookynet

Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"

steerable-e3-gnn

E(3) Steerable Graph Neural Network

test_read_the_docs

tn_tutorial

Tutorial for TN algorithms

torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)