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PROTAC-Degradation-Predictor

Commit History

Updated 10% test with fixed Tanimoto-based split

6101de8

ribesstefano commited on Apr 21

Updated reports with ablation studies w/out E3

b496192

ribesstefano commited on Apr 21

Started working on optuna-based sklearn models training

f9a730b

ribesstefano commited on Apr 21

test commit

40d8875

ribesstefano commited on Apr 21

Plotting notebook

c9f60cb

ribesstefano commited on Apr 21

Added notebook on predicting degradation with sklearn models

f258949

ribesstefano commited on Apr 21

Added IaP to IAP conversion in data curation

e7f9851

ribesstefano commited on Apr 21

Added save and restore of Optuna studies

dafeec2

ribesstefano commited on Apr 8

Updated eports

6f31d02

ribesstefano commited on Apr 7

Fixed reporting

9fc7496

ribesstefano commited on Apr 7

Fixed verbose on earlystopping and added results

8cfcefe

ribesstefano commited on Apr 6

Finalized predictor script

ab45a22

ribesstefano commited on Apr 5

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

acd572a

ribesstefano commited on Mar 28

Added CV hparam train with 512bit fingerprints

00f11cc

ribesstefano commited on Mar 21

Added CV hparam training with dropout included

4154723

ribesstefano commited on Mar 20

Updated CV hparam training report with remaining ablation studies

ecae250

ribesstefano commited on Mar 19

Uploading CV hparam training and ablation study results

03abf18

ribesstefano commited on Mar 18

Polished hparam code and added ablation studies

91692a4

ribesstefano commited on Mar 15

Added report for CV-hparam "Active - AND"

022416b

ribesstefano commited on Mar 13

Changed log names

4761f4d

ribesstefano commited on Mar 13

Fixed typo

aa9bb1b

ribesstefano commited on Mar 13

Added "Active-OR" report and modified report name

0c6f1b3

ribesstefano commited on Mar 13

Added chirality to Morgan FP and improved logging

d6ec1f3

ribesstefano commited on Mar 12

Polished scripted version of Hparam-CV training

d36ec1d

ribesstefano commited on Mar 12

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

87b14e7

ribesstefano commited on Mar 12

Added SMOTE k neighbors to hparam search

7e4c438

ribesstefano commited on Mar 11

Added script file for hparam CV training

b09510c

ribesstefano commited on Mar 11

Introduced CV and ORed activity definition

5c27a23

ribesstefano commited on Mar 8

Initial work on retrieving article information

c3ef58b

ribesstefano commited on Feb 28

Improved CV plotting

dcdef98

ribesstefano commited on Feb 26

Normalized some metrics in CV results

b2864fc

ribesstefano commited on Feb 23

Polished CV traning code and added CV report

1b2eb07

ribesstefano commited on Feb 23

Written CV training code

b276805

ribesstefano commited on Feb 23

Polished CV folds plotting

f595672

ribesstefano commited on Feb 23

Added PCA and improved CV

66f3242

ribesstefano commited on Feb 22

Update README.md

01e1181
unverified

ribesstefano commited on Feb 15

Fixed typo in a path

9e1547d

ribesstefano commited on Feb 15

Renamed data files and notebooks accordingly

cfa31cd

ribesstefano commited on Feb 15

Add files via upload

df1b305
unverified

ribesstefano commited on Feb 15

Create README.md

7230fca
unverified

ribesstefano commited on Feb 15

Add files via upload

63b87d8
unverified

ribesstefano commited on Feb 15

Created README.md in notebooks

358120f
unverified

ribesstefano commited on Feb 15

Initial commit

2ab2204
unverified

ribesstefano commited on Feb 15