models/finetuned/pdbbind_full/finetuning_optimized_config.json

{
  "dataset_meta_csv": "data/finetuning_datasets/regression/pdbbind_full/pdbbind_full.csv",
  "dataset_embs_npz": "data/finetuning_datasets/regression/pdbbind_full/pdbbind_full_embs.npz",
  "use_scaffold": 0,
  "seed": 42,
  "train_frac": 0.8,
  "val_frac": 0.1,
  "test_frac": 0.1,
  "model_path": "HUBioDataLab/SELFormer",
  "tokenizer_path": "HUBioDataLab/SELFormer",
  "pretrained_multimodal_dir": "data/models/SELFormerMM",
  "task_type": "regression",
  "label_column": "-logKd/Ki",
  "num_labels": 1,
  "batch_size": 32,
  "max_len": 128,
  "epochs": 50,
  "backbone_lr": 1e-05,
  "head_lr": 1e-06,
  "weight_decay": 0.001,
  "checkpoint_every": 25,
  "test_eval_every": 0,
  "save_dir": "data/models/finetuned/pdbbind_full"
}