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lamoureux-lab / TorchProteinLibrary

PyTorch library of layers acting on protein representations
https://lamoureux-lab.github.io/TorchProteinLibrary/
MIT License
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Differentiable Simulator paper replication #16

Closed lupoglaz closed 3 years ago

lupoglaz commented 5 years ago

This paper: https://openreview.net/forum?id=Byg3y3C9Km requires some modification of backward pass of the layers Angles2Backbone or Angles2Coords, such that the Jacobian can be initialized from previously computed backward pass of another layer. Also replicating the full work might be extremely challenging, so the goal is showing basic functionality of dynamics optimization with ~200-400 steps on a simple point model and a simple full-atom protein.

lupoglaz commented 3 years ago

There are better ways to do simulation. Cancelled