├── .gitattributes ├── Embedding.py ├── README.md ├── data_utils.py ├── double_pretraining.py ├── ft_service ├── Embedding.py ├── data_utils.py ├── finetuning_service.py ├── model.py └── optim_scheduler.py ├── model.py ├── model ├── .gitattributes └── pretrained_model.pt ├── molenet_finetune.py ├── optim_scheduler.py ├── pretraining.py └── qed_masked_eval.py /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/.gitattributes -------------------------------------------------------------------------------- /Embedding.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/Embedding.py -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/README.md -------------------------------------------------------------------------------- /data_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/data_utils.py -------------------------------------------------------------------------------- /double_pretraining.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/double_pretraining.py -------------------------------------------------------------------------------- /ft_service/Embedding.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/ft_service/Embedding.py -------------------------------------------------------------------------------- /ft_service/data_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/ft_service/data_utils.py -------------------------------------------------------------------------------- /ft_service/finetuning_service.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/ft_service/finetuning_service.py -------------------------------------------------------------------------------- /ft_service/model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/ft_service/model.py -------------------------------------------------------------------------------- /ft_service/optim_scheduler.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/ft_service/optim_scheduler.py -------------------------------------------------------------------------------- /model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/model.py -------------------------------------------------------------------------------- /model/.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/model/.gitattributes -------------------------------------------------------------------------------- /model/pretrained_model.pt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/model/pretrained_model.pt -------------------------------------------------------------------------------- /molenet_finetune.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/molenet_finetune.py -------------------------------------------------------------------------------- /optim_scheduler.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/optim_scheduler.py -------------------------------------------------------------------------------- /pretraining.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/pretraining.py -------------------------------------------------------------------------------- /qed_masked_eval.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HyunSeobKim/CHEM-BERT/HEAD/qed_masked_eval.py --------------------------------------------------------------------------------