PROTAC-Degradation-Predictor / protac_degradation_predictor

Commit History

Fixed bug in studies and retrained models
eaba7e8

ribesstefano commited on

Added PROTAC embedding extraction
fec8df0

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Uploaded current best models in package code
ac0d31d

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Added confidence scores to reports
a589b70

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Fixed issue with duplicates + Experiments now rely on predefined datasets + Added experiments on simple embeddings
251060c

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Fixed bug in hparam tuning for XGBoost + added additional metrics to XGBoost reports
1e811f2

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Added experimental results on simple embeddings (one-hot cells and amino acid counts)
14c7b13

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Implemented cell lines one-hot and amino acid sequence count experiments
ccc40da

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Fixed bug on shuffle_embedding_prob in PROTAC_Dataset class
e1370eb

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Started working on cell line one-hot encoding experiments
8aec0bb

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Moved notebook placed in wrong folder
f194550

ribesstefano commited on

Fixed XGBoost prediction and added initial comparison of DNN and XGBoost distributions
7839344

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Fixed some tests and added XGBoost to the API
1171189

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Started renaming splits. Added datasets in paper as separate CSV.
ed339ed

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Fixed minor bug when returning predictions
dcdef4a

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Added support for listing available dataset data
42d3d55

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Fixed bug on averaging predictions in package code
367cf2c

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Fixed predictions moving to CPU from GPU in package code
8d92d67

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Fixed code on loading cell embeddings for package
c06df22

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Fixed loading cell embeddings in package code
229284f

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Fixed bug when loading cell2embeddings from wrong directory
9bd496b

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Added notebook on cell embeddings generation + Added XGBoost reports
8315295

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

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Changed ablation to input zero-valued vactors
4bf0ec2

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Added results with FP normalization removed
d8a186f

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

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Added convincing results
b7582e0

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

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Added FP search + Added train metrics to logs
fda7af7

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Added LR scheduler + set default sum of embeddings
62ccb16

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Added majority voting evaluation
b86d3ec

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Working loading and predicting with pretrained model + Added scaling in "pure" pytorch during forwarding
15216c3

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Improved logging + current optuna studies
0171744

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Added model tests + checkpointing of the scaler object
de956c8

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

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

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refactored package code and fine running experimental code
165d38a

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started testing package code
ea572f9

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Started working on packaging the repository
5e01175

ribesstefano commited on