SSL_OSC

Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors (https://arxiv.org/abs/2112.01633)

• GIN/ contains codes for pretraining and finetuning on equilibrium molecules with GIN model.
  • GIN/pretrain_masking.py is the code for SSL pretraining and GIN/finetune.py is the code for finetuning.
• SchNet/ contains codes for pretraining and finetuning on non-equilibrium molecules with SchNet.
  • SchNet/train_ssl.py is the code for SSL pretraining and SchNet/finetune.py is the code for finetuning.

Cite

If you find this repo to be useful, please cite our paper. Thank you.

@article{zhang2021graph,
  title={Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors},
  author={Zhang, Zaixi and Liu, Qi and Zhang, Shengyu and Hsieh, Chang-Yu and Shi, Liang and Lee, Chee-Kong},
  journal={arXiv preprint arXiv:2112.01633},
  year={2021}
}