Index

B

biobb_pytorch.mdae.build_model module biobb_pytorch.mdae.decode_model module biobb_pytorch.mdae.encode_model module biobb_pytorch.mdae.evaluate_model module biobb_pytorch.mdae.explainability.LRP module

biobb_pytorch.mdae.feat2traj module biobb_pytorch.mdae.make_plumed module biobb_pytorch.mdae.mdfeaturizer module biobb_pytorch.mdae.train_model module build_model() (in module biobb_pytorch.mdae.build_model) BuildModel (class in biobb_pytorch.mdae.build_model)

C

compute_global_importance() (biobb_pytorch.mdae.explainability.LRP.LRP method) create_dataloader() (biobb_pytorch.mdae.decode_model.EvaluateDecoder method) (biobb_pytorch.mdae.encode_model.EvaluateEncoder method) (biobb_pytorch.mdae.evaluate_model.EvaluateModel method) (biobb_pytorch.mdae.explainability.LRP.LRP method)

create_datamodule() (biobb_pytorch.mdae.train_model.TrainModel method)

D

decode_model() (in module biobb_pytorch.mdae.decode_model)

E

encode_model() (in module biobb_pytorch.mdae.encode_model) evaluate_decoder() (biobb_pytorch.mdae.decode_model.EvaluateDecoder method) (biobb_pytorch.mdae.evaluate_model.EvaluateModel method) evaluate_encoder() (biobb_pytorch.mdae.encode_model.EvaluateEncoder method) (biobb_pytorch.mdae.evaluate_model.EvaluateModel method)

evaluate_full_model() (biobb_pytorch.mdae.evaluate_model.EvaluateModel method) evaluate_model() (in module biobb_pytorch.mdae.evaluate_model) EvaluateDecoder (class in biobb_pytorch.mdae.decode_model) EvaluateEncoder (class in biobb_pytorch.mdae.encode_model) EvaluateModel (class in biobb_pytorch.mdae.evaluate_model)

F

Feat2Traj (class in biobb_pytorch.mdae.feat2traj) feat2traj() (in module biobb_pytorch.mdae.feat2traj)

featurize_trajectory() (biobb_pytorch.mdae.mdfeaturizer.MDFeaturePipeline method) fit_model() (biobb_pytorch.mdae.train_model.TrainModel method)

G

GeneratePlumed (class in biobb_pytorch.mdae.make_plumed) get_callbacks() (biobb_pytorch.mdae.train_model.TrainModel method)

get_logger() (biobb_pytorch.mdae.train_model.TrainModel method) get_profiler() (biobb_pytorch.mdae.train_model.TrainModel method) get_trainer() (biobb_pytorch.mdae.train_model.TrainModel method)

L

launch() (biobb_pytorch.mdae.build_model.BuildModel method) (biobb_pytorch.mdae.decode_model.EvaluateDecoder method) (biobb_pytorch.mdae.encode_model.EvaluateEncoder method) (biobb_pytorch.mdae.evaluate_model.EvaluateModel method) (biobb_pytorch.mdae.explainability.LRP.LRP method) (biobb_pytorch.mdae.feat2traj.Feat2Traj method) (biobb_pytorch.mdae.make_plumed.GeneratePlumed method) (biobb_pytorch.mdae.mdfeaturizer.MDFeaturePipeline method) (biobb_pytorch.mdae.train_model.TrainModel method) load_dataset() (biobb_pytorch.mdae.decode_model.EvaluateDecoder method) (biobb_pytorch.mdae.encode_model.EvaluateEncoder method) (biobb_pytorch.mdae.evaluate_model.EvaluateModel method) (biobb_pytorch.mdae.explainability.LRP.LRP method) (biobb_pytorch.mdae.train_model.TrainModel method)

load_full() (biobb_pytorch.mdae.build_model.BuildModel static method) load_model() (biobb_pytorch.mdae.decode_model.EvaluateDecoder method) (biobb_pytorch.mdae.encode_model.EvaluateEncoder method) (biobb_pytorch.mdae.evaluate_model.EvaluateModel method) (biobb_pytorch.mdae.explainability.LRP.LRP method) (biobb_pytorch.mdae.train_model.TrainModel method) load_weights() (biobb_pytorch.mdae.build_model.BuildModel class method) LRP (class in biobb_pytorch.mdae.explainability.LRP)

M

make_plumed() (in module biobb_pytorch.mdae.make_plumed) mask_idx() (biobb_pytorch.mdae.explainability.LRP.LRP method) MDFeaturePipeline (class in biobb_pytorch.mdae.mdfeaturizer) mdfeaturizer() (in module biobb_pytorch.mdae.mdfeaturizer) module biobb_pytorch.mdae.build_model biobb_pytorch.mdae.decode_model biobb_pytorch.mdae.encode_model biobb_pytorch.mdae.evaluate_model biobb_pytorch.mdae.explainability.LRP biobb_pytorch.mdae.feat2traj biobb_pytorch.mdae.make_plumed biobb_pytorch.mdae.mdfeaturizer biobb_pytorch.mdae.train_model

R

relevance_propagation() (in module biobb_pytorch.mdae.explainability.LRP)

S

save_full() (biobb_pytorch.mdae.build_model.BuildModel method) (biobb_pytorch.mdae.train_model.TrainModel method)

save_weights() (biobb_pytorch.mdae.build_model.BuildModel method)

T

topology_indices() (biobb_pytorch.mdae.mdfeaturizer.MDFeaturePipeline method)

train_model() (in module biobb_pytorch.mdae.train_model) TrainModel (class in biobb_pytorch.mdae.train_model)