Kai Niklas Spauszus's repositories
chemprop
Message Passing Neural Networks for Molecule Property Prediction
Language:PythonNOASSERTION000
fastprop
Fast Molecular Property Prediction with mordredcommunity
Language:PythonMIT000
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Language:PythonNOASSERTION000
MolCLR
Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
Language:PythonMIT000
MolecularNodes
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Language:PythonMIT000
Uni-Mol
Official Repository for the Uni-Mol Series Methods
Language:PythonMIT000
xtb
Semiempirical Extended Tight-Binding Program Package
Language:FortranLGPL-3.0000