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alignn-original

Atomistic Line Graph Neural Network

cg-schnet

cG-SchNet - a conditional generative neural network for 3d molecular structures

cgat

Crystal graph attention neural networks for materials prediction

cgcf-confgen

:test_tube: Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)

deg

[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation

dimenet

DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

dimenet-dgl

A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).

egnn

ftcp

FTCP code

gemnet_pytorch

GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

gemnet_tf

GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)

geodiff

Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).

geognn

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

mat2vec

Supplementary Materials for Tshitoyan et al. "Unsupervised word embeddings capture latent knowledge from materials science literature", Nature (2019).

ocp

https://opencatalystproject.org/

schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

sgdml

sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model