giadefa
Icrea research professor at Universitat Pompeu Fabra. Head of Computational Science Laboratory,
University Pompeu Fabra; Acellera
Pinned Repositories
htmd
HTMD: Programming Environment for Molecular Discovery
moleculekit
MoleculeKit: Your favorite molecule manipulation kit
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
rl
A modular, primitive-first, python-first PyTorch library for Reinforcement Learning.
ligdream
Novel molecules from a reference shape!
rl
A modular, primitive-first, python-first PyTorch library for Reinforcement Learning.
torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
torchmd-cg
Example to fit parameters and run CG simulations using TorchMD and Schnet
torchmd-net
Neural network potentials
torchmd-protein-thermodynamics
Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
giadefa's Repositories
giadefa/rl
A modular, primitive-first, python-first PyTorch library for Reinforcement Learning.