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

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Name		Name	Last commit message	Last commit date
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dataset		dataset
model		model
script		script
.gitignore		.gitignore
CatDNN.py		CatDNN.py
README.md		README.md

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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

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

deep-learning pytorch molecular-property-prediction

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