dmlc--dgl
Mufei Li
56 行
1.8 KiB
ReStructuredText
56 行
1.8 KiB
ReStructuredText
DGL-LifeSci: Bringing Graph Neural Networks to Chemistry and Biology
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===========================================================================================
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DGL-LifeSci is a python package for applying graph neural networks to various tasks in chemistry
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and biology, on top of PyTorch and DGL. It provides:
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* Various utilities for data processing, training and evaluation.
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* Efficient and flexible model implementations.
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* Pre-trained models for use without training from scratch.
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We cover various applications in our
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`examples <https://github.com/dmlc/dgl/tree/master/apps/life_sci/examples>`_, including:
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* `Molecular property prediction <https://github.com/dmlc/dgl/tree/master/apps/life_sci/examples/property_prediction>`_
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* `Generative models <https://github.com/dmlc/dgl/tree/master/apps/life_sci/examples/generative_models>`_
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* `Protein-ligand binding affinity prediction <https://github.com/dmlc/dgl/tree/master/apps/life_sci/examples/binding_affinity_prediction>`_
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* `Reaction prediction <https://github.com/dmlc/dgl/tree/master/apps/life_sci/examples/reaction_prediction>`_
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Get Started
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------------
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Follow the :doc:`instructions<install/index>` to install DGL.
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.. toctree::
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:maxdepth: 1
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:caption: Installation
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:hidden:
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:glob:
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install/index
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.. toctree::
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:maxdepth: 2
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:caption: API Reference
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:hidden:
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:glob:
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api/utils.mols
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api/utils.splitters
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api/utils.pipeline
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api/utils.complexes
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api/data
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api/model.pretrain
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api/model.gnn
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api/model.readout
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api/model.zoo
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Free software
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-------------
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DGL-LifeSci is free software; you can redistribute it and/or modify it under the terms
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of the Apache License 2.0. We welcome contributions. Join us on `GitHub <https://github.com/dmlc/dgl/tree/master/apps/life_sci>`_.
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Index
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-----
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* :ref:`genindex`
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