George
George
Current unit tests are manual in most cases. We should automate it further and use torch.autograd.grad_check to check gradients instead of homemade code. Precision checks are also needed.
We need to refactor Angles2Coords, namely cConformation and cRigidBody classes, such that: 1. Chemical parameters are defined in one place and can be easily modified 2. Make Amino-acid construction code...
We need benchmarks for speed and memory usage for all the layers. Right now it's hard to predict run time of a new algorithm.
In principle we need Angles2Coords and other FullAtomModel layers working on GPU. The only complication is that we use recursive depth-first graph traversal which is not suited for vector processors....
The ultimate test for the library is the replication of a published paper. We have to replicate this paper and make learned models defaults as was done with ResNet's ,...