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sc8668 / RTMScore

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Meaning of the distance threshold #10

Closed pmorerio closed 2 years ago

pmorerio commented 2 years ago

https://github.com/sc8668/RTMScore/blob/79475c4c1b68219a0845fdeaf7cfc73600513705/RTMScore/model/utils.py#L525

Hi, what is the meaning of the distance threshold in the loss? Does it implies that distances are modeled only in the 7 Angstrom range? Just as a curiosity, what happens if that threshold is increased? https://github.com/sc8668/RTMScore/blob/79475c4c1b68219a0845fdeaf7cfc73600513705/scripts/train_model.py#L34

Thanks in advance for your time in answering. Best, P.

sc8668 commented 2 years ago

It means that only the residue-atom pairs with their distances below 7 Angstrom are considered when constructing the MDN model.
The model performance may be changed as the increase of the threshold. It is just a hyperparameter for the model, and here we just use the value recommended in DeepDock,

pmorerio commented 2 years ago

Thank you very much for you time and consideration.