Diego Ugarte's repositories
genesis_cg_tool
Prepare topology and coordinate file for CG models in Genesis.
model-zoo
Please do not feed the models
torchfitter
Simple lightweight trainer to optimise PyTorch models.
GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Steerable-E3-GNN
E(3) Steerable Graph Neural Network
PyDSSP
A simplified implementation of DSSP algorithm for PyTorch and NumPy
Awesome-Graph-Neural-Networks
Paper Lists for Graph Neural Networks
cuda-training-series
Training materials associated with NVIDIA's CUDA Training Series (www.olcf.ornl.gov/cuda-training-series/)
PLists.jl
Reading and writing standard config files on macOS and NeXT. Just the plain text versions of the plist format.
ConfGF
Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
mldl-md-dynamics
A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
QtUIParser.jl
Parser and generator for the .ui XML files used by the Qt GUI toolkit for storing graphical users interfaces