ramanathanlab / mdlearn

Machine learning for molecular dynamics
MIT License
12 stars 7 forks source link

Add QAA-AE model #7

Open braceal opened 3 years ago

braceal commented 3 years ago

Building off of the pyanca package detailed here: https://csb.pitt.edu/anca/index.html https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5961460/#mmc1 https://github.com/ChakraLabPitt/pyanca

We want to implement SD2, SD4, TD2, TD4, alignment functions in torch to take advantage of GPU acceleration. The outputs should easily plug into a AE model.

braceal commented 3 years ago

Prefer functions over classes. Alignment classes should just be functions.

braceal commented 3 years ago

Todo list:

braceal commented 3 years ago

Merged support for the AE model into the main branch #9