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PROTAC-Degradation-Predictor / notebooks

Commit History

Created using Colab

f34a470

ribesstefano commited on Jun 7, 2024

Added tutorial to be run in Colab

db62a2a

ribesstefano commited on Jun 7, 2024

Fixed bug on loading cell embeddings in package code

e21cad4

ribesstefano commited on Jun 7, 2024

Updated README

f3d4b52

ribesstefano commited on Jun 7, 2024

Added notebook for plotting results

d362c4b

ribesstefano commited on May 29, 2024

Added notebook on cell embeddings generation + Added XGBoost reports

8315295

ribesstefano commited on May 29, 2024

Added results with FP normalization removed

d8a186f

ribesstefano commited on May 27, 2024

Added best models

2397842

ribesstefano commited on May 2, 2024

Added FP search + Added train metrics to logs

fda7af7

ribesstefano commited on Apr 29, 2024

Started working on packaging the repository

5e01175

ribesstefano commited on Apr 22, 2024

Started working on optuna-based sklearn models training

f9a730b

ribesstefano commited on Apr 21, 2024

test commit

40d8875

ribesstefano commited on Apr 21, 2024

Plotting notebook

c9f60cb

ribesstefano commited on Apr 21, 2024

Added notebook on predicting degradation with sklearn models

f258949

ribesstefano commited on Apr 21, 2024

Added IaP to IAP conversion in data curation

e7f9851

ribesstefano commited on Apr 21, 2024

Added save and restore of Optuna studies

dafeec2

ribesstefano commited on Apr 8, 2024

Updated eports

6f31d02

ribesstefano commited on Apr 7, 2024

Fixed reporting

9fc7496

ribesstefano commited on Apr 7, 2024

Fixed verbose on earlystopping and added results

8cfcefe

ribesstefano commited on Apr 6, 2024

Finalized predictor script

ab45a22

ribesstefano commited on Apr 5, 2024

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

acd572a

ribesstefano commited on Mar 28, 2024

Polished hparam code and added ablation studies

91692a4

ribesstefano commited on Mar 15, 2024

Changed log names

4761f4d

ribesstefano commited on Mar 13, 2024

Fixed typo

aa9bb1b

ribesstefano commited on Mar 13, 2024

Added "Active-OR" report and modified report name

0c6f1b3

ribesstefano commited on Mar 13, 2024

Added chirality to Morgan FP and improved logging

d6ec1f3

ribesstefano commited on Mar 12, 2024

Polished scripted version of Hparam-CV training

d36ec1d

ribesstefano commited on Mar 12, 2024

Added SMOTE k neighbors to hparam search

7e4c438

ribesstefano commited on Mar 11, 2024

Added script file for hparam CV training

b09510c

ribesstefano commited on Mar 11, 2024

Introduced CV and ORed activity definition

5c27a23

ribesstefano commited on Mar 8, 2024

Initial work on retrieving article information

c3ef58b

ribesstefano commited on Feb 28, 2024

Improved CV plotting

dcdef98

ribesstefano commited on Feb 26, 2024

Normalized some metrics in CV results

b2864fc

ribesstefano commited on Feb 23, 2024

Polished CV traning code and added CV report

1b2eb07

ribesstefano commited on Feb 23, 2024

Written CV training code

b276805

ribesstefano commited on Feb 23, 2024

Polished CV folds plotting

f595672

ribesstefano commited on Feb 23, 2024

Added PCA and improved CV

66f3242

ribesstefano commited on Feb 22, 2024

Fixed typo in a path

9e1547d

ribesstefano commited on Feb 15, 2024

Renamed data files and notebooks accordingly

cfa31cd

ribesstefano commited on Feb 15, 2024

Add files via upload

63b87d8
unverified

ribesstefano commited on Feb 15, 2024

Created README.md in notebooks

358120f
unverified

ribesstefano commited on Feb 15, 2024