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PROTAC-Degradation-Predictor / src

Commit History

Added XGBoost Optuna training + Added Ablation studies with zeroed input vectors
33f1644

ribesstefano commited on

Added results with FP normalization removed
d8a186f

ribesstefano commited on

Added ablation study and performance plots
c8d51e3

ribesstefano commited on

Added ablation study with randomly sampled vectors + Started working on LightningDataModule wrapper
4e1d3f6

ribesstefano commited on

Added convincing results
b7582e0

ribesstefano commited on

Added softmax in model + Fixed and updated some hparams + Fixed bug in tanimoto distance (it was treated as similarity)
bda3015

ribesstefano commited on

Added FP search + Added train metrics to logs
fda7af7

ribesstefano commited on

Added LR scheduler + set default sum of embeddings
62ccb16

ribesstefano commited on

Added majority voting evaluation
b86d3ec

ribesstefano commited on

Improved plotting code
74a86c6

ribesstefano commited on

Improved logging + current optuna studies
0171744

ribesstefano commited on

Added model tests + checkpointing of the scaler object
de956c8

ribesstefano commited on

Refactored experiments + fixed bug in dataset when applying scaling to val and test sets
6a5a99e

ribesstefano commited on

Updated protac dataset to handle missing values in embedding dictionaries
4d17fea

ribesstefano commited on

refactored package code and fine running experimental code
165d38a

ribesstefano commited on

started testing package code
ea572f9

ribesstefano commited on