XI-Lab/CatDNNs

Code for The Catalyst Deep Neural Networks (Cat-DNNs) in Singlet Fission Property Prediction

The Catalyst Deep Neural Networks (Cat-DNNs) in Singlet Fission Property Prediction

The PyTorch implementation of Cat-DNNs in some graph neural network (GNN) models.

Requirement

PyTorch (https://pytorch.org/)

PyTorch Lightning (https://www.pytorchlightning.ai/)

PyTorch Geometric (https://github.com/rusty1s/pytorch_geometric)

Wandb (https://wandb.ai/)

Reference

Some codes are from https://github.com/tencent-alchemy/Alchemy