API documentation

Table of Contents

• Featurizers
  • Pore geometry featurization
  • Voxelgrid
  • Topological featurization (persistent homology)
  • Chemistry-centred featurization
  • BU-centred featurization
  • Host Guest featurization
  • Text description
• Datasets
  • Structure datasets
• Splitters
  • DensitySplitter
  • HashSplitter
  • TimeSplitter
  • BaseSplitter
  • KennardStoneSplitter
  • ClusterSplitter
  • LOCOCV
  • ClusterStratifiedSplitter
  • kennard_stone_sampling()
  • pca_kmeans()
  • is_categorical()
  • stratified_train_test_partition()
  • grouped_stratified_train_test_partition()
  • get_train_valid_test_sizes()
  • grouped_train_valid_test_partition()
  • quantile_binning()
  • check_fraction()
  • no_group_warn()
• Metrics
  • RegressionMetrics
  • get_regression_metrics()
  • top_n_in_top_k()
  • AdverserialValidator
• MOFBench
  • Base classes
  • logarithmic CO2 Henry coefficient
  • PBE bandgap
  • Methane deliverable capacity
  • Dummy Models
• Helpers
  • enable_logging()