ML training

[t-kimber]

Description

Make changes to train machine learning (ML) models in experiments-binding-affinity repo.

Todos

• [ ] estimate input shape for not only vector, but tensor
• [ ] Featurization
  • [ ] Add KLIFS binding site sequence: one-hot encoded
  • [ ] Add KLIFS binding site sequence: composition
• [ ] Unpack x_train (a list) into x_ligang and x_protein for CNN of ohe smiles and ohe sequence
• [ ] Unpack x_train (a list) into connectivity and per_atom_features for graph nn.
• [ ] Add padding in the featurization for one-hot sequence of full kinase

Status

• [ ] Ready to go

[codecov-commenter]

Codecov Report

Merging #43 (26250fe) into master (a4e4bb4) will decrease coverage by 0.29%. The diff coverage is 0.00%.