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kernel_elastic_autoencoder

kernel_elastic_autoencoder is a library implementing the architecture and techniques described in this publication from Li et al. I am not affiliated with the authors of the original paper, and this implementation is provided as-is, with no guarantee of completeness.

Installation

kernel_elastic_autoencoder can be installed with pip, and regular builds are provided on PyPI:

pip install kernel_elastic_autoencoder

Please note that torch is not included as a dependency due to its many hardware-accelerator-dependent versions, so take care to install the appropriate version manually.

Distribution builds are also provided here on GitHub Releases. New builds are triggered by the CD Action, so they will be made available as soon as a new PR is merged to main.

Alternatively, for development purposes, kernel_elastic_autoencoder may be installed from source provided here. Builds and deps are managed with poetry.

Documentation

API documentation is generated with pdoc and covers the __all__-exported interfaces. It is available on GitHub Pages.

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Implementation of Kernel-Elastic Autoencoder for Molecular Design (https://doi.org/10.1093/pnasnexus/pgae168)

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