Graph Self-Supervised Learning for Optoelectronic Properties of Organic Semiconductors

• 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.