ATOM Data-Driven Modeling Pipeline Logo

Getting Started

  • Introduction
  • Installation
  • Install AMPL With Docker
  • Running AMPL
  • Tests

Tutorials

  • ATOM Tutorial Introduction
  • 01 Data Curation
  • 02 Splitting Datasets for Validation and Testing
  • 03 Train a Simple Regression Model
  • 04 Application of a Trained Model
  • 05 Hyperparameter Optimization
  • 06 Compare Models to Select the Best Hyperparameters
  • 07 Train a Production Model
  • 08 Visualizations of Model Performance

Advanced Concepts

  • Advanced AMPL Usage
  • Advanced Installation
  • Advanced Testing

API Package Reference

  • atomsci

External Resources

  • External Resources
ATOM Data-Driven Modeling Pipeline
  • Overview: module code

All modules for which code is available

  • pipeline.chem_diversity
  • pipeline.compare_models
  • pipeline.dist_metrics
  • pipeline.diversity_plots
  • pipeline.feature_importance
  • pipeline.hyper_perf_plots
  • pipeline.model_pipeline
  • pipeline.model_tracker
  • pipeline.parameter_parser
  • pipeline.perf_data
  • pipeline.perf_plots
  • pipeline.predict_from_model
  • utils.compare_splits_plots
  • utils.curate_data
  • utils.data_curation_functions
  • utils.datastore_functions
  • utils.generate_transformers
  • utils.hyperparam_search_wrapper
  • utils.many_to_one
  • utils.model_file_reader
  • utils.model_retrain
  • utils.model_version_utils
  • utils.pubchem_utils
  • utils.rdkit_easy
  • utils.split_response_dist_plots
  • utils.struct_utils

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