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PROTAC-Degradation-Predictor

Commit History

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

added rdkit to setup
74be897

ribesstefano commited on

started testing package code
ea572f9

ribesstefano commited on

Started working on packaging the repository
5e01175

ribesstefano commited on

Updated 10% test with fixed Tanimoto-based split
6101de8

ribesstefano commited on

Updated reports with ablation studies w/out E3
b496192

ribesstefano commited on

Started working on optuna-based sklearn models training
f9a730b

ribesstefano commited on

Added notebook on predicting degradation with sklearn models
f258949

ribesstefano commited on

Added IaP to IAP conversion in data curation
e7f9851

ribesstefano commited on

Added save and restore of Optuna studies
dafeec2

ribesstefano commited on

Fixed verbose on earlystopping and added results
8cfcefe

ribesstefano commited on

Finalized predictor script
ab45a22

ribesstefano commited on

Added scaling to the dataset and concatenation at the beginning of the model
acd572a

ribesstefano commited on

Added CV hparam train with 512bit fingerprints
00f11cc

ribesstefano commited on

Added CV hparam training with dropout included
4154723

ribesstefano commited on

Updated CV hparam training report with remaining ablation studies
ecae250

ribesstefano commited on

Uploading CV hparam training and ablation study results
03abf18

ribesstefano commited on

Polished hparam code and added ablation studies
91692a4

ribesstefano commited on

Added report for CV-hparam "Active - AND"
022416b

ribesstefano commited on

Added "Active-OR" report and modified report name
0c6f1b3

ribesstefano commited on

Added chirality to Morgan FP and improved logging
d6ec1f3

ribesstefano commited on

Polished scripted version of Hparam-CV training
d36ec1d

ribesstefano commited on

Added report on Hparam-CV for "Active - OR"
87b14e7

ribesstefano commited on

Added SMOTE k neighbors to hparam search
7e4c438

ribesstefano commited on

Added script file for hparam CV training
b09510c

ribesstefano commited on

Introduced CV and ORed activity definition
5c27a23

ribesstefano commited on

Initial work on retrieving article information
c3ef58b

ribesstefano commited on

Improved CV plotting
dcdef98

ribesstefano commited on

Normalized some metrics in CV results
b2864fc

ribesstefano commited on

Polished CV traning code and added CV report
1b2eb07

ribesstefano commited on

Written CV training code
b276805

ribesstefano commited on

Polished CV folds plotting
f595672

ribesstefano commited on

Added PCA and improved CV
66f3242

ribesstefano commited on

Update README.md
01e1181
unverified

ribesstefano commited on

Fixed typo in a path
9e1547d

ribesstefano commited on

Renamed data files and notebooks accordingly
cfa31cd

ribesstefano commited on

Add files via upload
df1b305
unverified

ribesstefano commited on

Create README.md
7230fca
unverified

ribesstefano commited on

Add files via upload
63b87d8
unverified

ribesstefano commited on

Created README.md in notebooks
358120f
unverified

ribesstefano commited on