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Load pre-trained GNINA default2017 and default2018 models #36

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merged 13 commits into from
Jul 16, 2022
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@RMeli RMeli commented Jul 15, 2022

Description

Partially address #33 and #35 by adding functionality to load the default2017 and default2018 pre-trained GNINA models (with weights from #34 ).

The dense model is WIP, given the complexity of the architecture and possible problem in the .pt file (likely with BatchNorm layers). However, this PR simplify slightly the model architecture by lowering the level of nestedness.

PR Checklist

  • Tests
  • Documentation

@RMeli RMeli self-assigned this Jul 15, 2022
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codecov bot commented Jul 15, 2022

Codecov Report

Merging #36 (edd72f5) into main (158c229) will decrease coverage by 1.03%.
The diff coverage is 91.11%.

@RMeli RMeli merged commit d7b9204 into main Jul 16, 2022
@RMeli RMeli deleted the gnina branch July 16, 2022 15:23
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