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OptiMaL-PSE-Lab / DeepDock

Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules
MIT License
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Constant additive term in MDN #15

Open pmorerio opened 2 years ago

pmorerio commented 2 years ago

https://github.com/OptiMaL-PSE-Lab/DeepDock/blob/ab1e45044c5e0a69105b48d09ea984c6a5ebc26c/deepdock/models.py#L218

Hi, first of all thanks for sharing the code.

Just a simple question: what is the meaning of the +1.1 and +1 in the the output for sigma and mu in the mixture density network? Is it some kind of prior knowledge you incorporate in the model? Or simply some numeric regularization?

Thanks in advance for you answer.

lkfo415579 commented 2 years ago

mean and variance should be greater than 0. value.