├── .gitignore ├── README.md ├── assets └── infoalign.png ├── ckpt └── pretrain.yaml ├── configures ├── arguments.py └── finetune.yaml ├── convert_to_dataset.py ├── dataset ├── __init__.py ├── context_graph.py ├── create_datasets.py ├── data_utils.py ├── prediction_molecule.py ├── pretrain_context.py ├── pretrain_molecule.py └── retrieval.py ├── main.py ├── models ├── conv.py └── gnn.py ├── raw_data ├── biogenadme │ └── raw │ │ ├── ADME_public_set_3521.csv │ │ └── assays.csv.gz ├── broad6k │ └── raw │ │ ├── CP-Bray.csv.gz │ │ ├── GE.csv.gz │ │ ├── assays.csv.gz │ │ └── structure.csv.gz ├── chembl2k │ └── raw │ │ ├── CP-JUMP.csv.gz │ │ ├── GE.csv.gz │ │ ├── assays.csv.gz │ │ └── structure.csv.gz └── moltoxcast │ └── raw │ └── assays.csv.gz ├── requirements.txt └── utils ├── __init__.py ├── misc.py └── train_funcs.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/liugangcode/InfoAlign/HEAD/.gitignore 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