molearn
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Degiacomi-Lab
protein conformational spaces meet machine learning
Work in progreses don't merge just yet. GON/Siren architecture for molearn.
A functioning sinkhorn_trainer class Gradient checkpointing module in molearn/utils.py Two example scripts that hopefully demonstrate both of the above techniques
Please don't merge!!!!, this is a bunch of new features that could be added to analyser classes. I'm putting them all here in one drop because I don't have time...
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protein conformational spaces meet machine learning