biobb_pytorch

• mdae package
  • Submodules
  • mdae.build_model module
    • BuildModel
      • BuildModel.launch()
      • BuildModel.load_full()
      • BuildModel.load_weights()
      • BuildModel.save_full()
      • BuildModel.save_weights()
    • build_model()
  • mdae.mdfeaturizer module
    • MDFeaturePipeline
      • MDFeaturePipeline.featurize_trajectory()
      • MDFeaturePipeline.launch()
      • MDFeaturePipeline.topology_indices()
    • mdfeaturizer()
  • mdae.train_model module
    • TrainModel
      • TrainModel.create_datamodule()
      • TrainModel.fit_model()
      • TrainModel.get_callbacks()
      • TrainModel.get_logger()
      • TrainModel.get_profiler()
      • TrainModel.get_trainer()
      • TrainModel.launch()
      • TrainModel.load_dataset()
      • TrainModel.load_model()
      • TrainModel.save_full()
    • train_model()
  • mdae.evaluate_model module
    • EvaluateModel
      • EvaluateModel.create_dataloader()
      • EvaluateModel.evaluate_decoder()
      • EvaluateModel.evaluate_encoder()
      • EvaluateModel.evaluate_full_model()
      • EvaluateModel.launch()
      • EvaluateModel.load_dataset()
      • EvaluateModel.load_model()
    • evaluate_model()
  • mdae.encode_model module
    • EvaluateEncoder
      • EvaluateEncoder.create_dataloader()
      • EvaluateEncoder.evaluate_encoder()
      • EvaluateEncoder.launch()
      • EvaluateEncoder.load_dataset()
      • EvaluateEncoder.load_model()
    • encode_model()
  • mdae.decode_model module
    • EvaluateDecoder
      • EvaluateDecoder.create_dataloader()
      • EvaluateDecoder.evaluate_decoder()
      • EvaluateDecoder.launch()
      • EvaluateDecoder.load_dataset()
      • EvaluateDecoder.load_model()
    • decode_model()
  • mdae.make_plumed module
    • GeneratePlumed
      • GeneratePlumed.launch()
    • make_plumed()
  • mdae.feat2traj module
    • Feat2Traj
      • Feat2Traj.launch()
    • feat2traj()
  • mdae.explainability.LRP module
    • LRP
      • LRP.compute_global_importance()
      • LRP.create_dataloader()
      • LRP.launch()
      • LRP.load_dataset()
      • LRP.load_model()
      • LRP.mask_idx()
    • relevance_propagation()