├── README.md ├── chemutils.py ├── data └── zinc │ └── all.txt ├── data_utils.py ├── decoder.py ├── finetune ├── batch.py ├── chemutils.py ├── dataloader.py ├── extract.py ├── finetune.py ├── loader.py ├── model.py ├── optimization.py ├── splitters.py └── util.py ├── gnn_model.py └── pretrain.py /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/README.md -------------------------------------------------------------------------------- /chemutils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/chemutils.py -------------------------------------------------------------------------------- /data/zinc/all.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/data/zinc/all.txt -------------------------------------------------------------------------------- /data_utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/data_utils.py -------------------------------------------------------------------------------- /decoder.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/decoder.py -------------------------------------------------------------------------------- /finetune/batch.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/batch.py -------------------------------------------------------------------------------- /finetune/chemutils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/chemutils.py -------------------------------------------------------------------------------- /finetune/dataloader.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/dataloader.py -------------------------------------------------------------------------------- /finetune/extract.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/extract.py -------------------------------------------------------------------------------- /finetune/finetune.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/finetune.py -------------------------------------------------------------------------------- /finetune/loader.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/loader.py -------------------------------------------------------------------------------- /finetune/model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/model.py -------------------------------------------------------------------------------- /finetune/optimization.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/optimization.py -------------------------------------------------------------------------------- /finetune/splitters.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/splitters.py -------------------------------------------------------------------------------- /finetune/util.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/finetune/util.py -------------------------------------------------------------------------------- /gnn_model.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/gnn_model.py -------------------------------------------------------------------------------- /pretrain.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ZangXuan/HiMol/HEAD/pretrain.py --------------------------------------------------------------------------------