Pinned Repositories
schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
cgnet
learning coarse-grained force fields
ccd_krr
Simple kernel ridge regression setup for the computational compound design (CCD) lecture
cgnet
learning coarse-grained force fields
Dom1L
GDSC23
Capgemini Global Data Science Challenge 2023 | Biodiversity Buzz | Solution of the team "It is a bug"
Graph2Structure
ion_detective
Virtual laboratory for chemistry students to simulate qualitative ion analysis.
pocketoptimizer
Binding pocket optimization based on force fields and docking scoring functions
qml
QML: Quantum Machine Learning
Dom1L's Repositories
Dom1L/GDSC23
Capgemini Global Data Science Challenge 2023 | Biodiversity Buzz | Solution of the team "It is a bug"
Dom1L/Dom1L
Dom1L/Graph2Structure
Dom1L/ion_detective
Virtual laboratory for chemistry students to simulate qualitative ion analysis.
Dom1L/ccd_krr
Simple kernel ridge regression setup for the computational compound design (CCD) lecture
Dom1L/cgnet
learning coarse-grained force fields
Dom1L/molassembler
Chemoinformatics toolkit with support for inorganic molecules
Dom1L/pocketoptimizer
Binding pocket optimization based on force fields and docking scoring functions
Dom1L/qml
QML: Quantum Machine Learning
Dom1L/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems