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Allow multiple loss functions #1044

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kaminow opened this issue May 6, 2024 · 0 comments
Open

Allow multiple loss functions #1044

kaminow opened this issue May 6, 2024 · 0 comments
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enhancement New feature or request ml Issues related to the machine learning parts of this package science For deal with scientific questions

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kaminow commented May 6, 2024

We've tossed around ideas for training that include incorporating additional loss terms on top of the pure target value loss, eg penalizing for predictions outside a normal pIC50 range, additional cross entropy loss to ensure the best predicted pose is the closes to the crystal structure, etc.

@kaminow kaminow added enhancement New feature or request science For deal with scientific questions ml Issues related to the machine learning parts of this package labels May 6, 2024
@kaminow kaminow self-assigned this May 6, 2024
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enhancement New feature or request ml Issues related to the machine learning parts of this package science For deal with scientific questions
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