soulios
Debugging molecules, one atom at a time.
Helmholtz Center for Environmental ResearchLeipzig, Germany
Pinned Repositories
chemprop
Message Passing Neural Networks for Molecule Property Prediction
ProteomicsML
Community-curated tutorials and datasets for ML in proteomics
chemprop
Message Passing Neural Networks for Molecule Property Prediction
deepFPlearn
Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
pretrain-cmpnn
ToxicGeometricDL
A repo of the most seminal applications of geometric deep learning in molecular tasks.
deepFPlearn
Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
soulios's Repositories
soulios/chemprop
Message Passing Neural Networks for Molecule Property Prediction
soulios/deepFPlearn
Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
soulios/pretrain-cmpnn
soulios/ToxicGeometricDL
A repo of the most seminal applications of geometric deep learning in molecular tasks.