splitters.rst

Splitters

DeepChem dc.splits.Splitter objects are a tool to meaningfully split DeepChem datasets for machine learning testing. The core idea is that when evaluating a machine learning model, it's useful to creating training, validation and test splits of your source data. The training split is used to train models, the validation is used to benchmark different model architectures. The test is ideally held out till the very end when it's used to gauge a final estimate of the model's performance.

The dc.splits module contains a collection of scientifically aware splitters. In many cases, we want to evaluate scientific deep learning models more rigorously than standard deep models since we're looking for the ability to generalize to new domains. Some of the implemented splitters here may help.

Contents

• General Splitters
  • RandomSplitter
  • RandomGroupSplitter
  • RandomStratifiedSplitter
  • SingletaskStratifiedSplitter
  • IndexSplitter
  • SpecifiedSplitter
  • TaskSplitter
• Molecule Splitters
  • ScaffoldSplitter
  • MolecularWeightSplitter
  • MaxMinSplitter
  • ButinaSplitter
  • FingerprintSplitter
• Base Splitter (for develop)

General Splitters

RandomSplitter

.. autoclass:: deepchem.splits.RandomSplitter
  :members:
  :inherited-members:
  :exclude-members: __init__

RandomGroupSplitter

.. autoclass:: deepchem.splits.RandomGroupSplitter
  :members:
  :inherited-members:

RandomStratifiedSplitter

.. autoclass:: deepchem.splits.RandomStratifiedSplitter
  :members:
  :inherited-members:
  :exclude-members: __init__

SingletaskStratifiedSplitter

.. autoclass:: deepchem.splits.SingletaskStratifiedSplitter
  :members:
  :inherited-members:

IndexSplitter

.. autoclass:: deepchem.splits.IndexSplitter
  :members:
  :inherited-members:
  :exclude-members: __init__

SpecifiedSplitter

.. autoclass:: deepchem.splits.SpecifiedSplitter
  :members:
  :inherited-members:

TaskSplitter

.. autoclass:: deepchem.splits.TaskSplitter
  :members:
  :inherited-members:

Molecule Splitters

ScaffoldSplitter

.. autoclass:: deepchem.splits.ScaffoldSplitter
  :members:
  :inherited-members:
  :exclude-members: __init__

MolecularWeightSplitter

.. autoclass:: deepchem.splits.MolecularWeightSplitter
  :members:
  :inherited-members:
  :exclude-members: __init__

MaxMinSplitter

.. autoclass:: deepchem.splits.MaxMinSplitter
  :members:
  :inherited-members:
  :exclude-members: __init__

ButinaSplitter

.. autoclass:: deepchem.splits.ButinaSplitter
  :members:
  :inherited-members:

FingerprintSplitter

.. autoclass:: deepchem.splits.FingerprintSplitter
  :members:
  :inherited-members:
  :exclude-members: __init__

Base Splitter (for develop)

The dc.splits.Splitter class is the abstract parent class for all splitters. This class should never be directly instantiated.

.. autoclass:: deepchem.splits.Splitter
  :members: