Pinned Repositories
TS-tools
This is the repository corresponding to the TS-tools project.
bio_orthogonal_click_reactions
The code and data associated to the project on screening for new bio-orthogonal click reactions
QM-augmented_GNN
alt_models
autodE
automated reaction profile generation
chemprop
Message Passing Neural Networks for Molecule Property Prediction
CIMtools
huxel
Huxel: Huckel model + JAX (parameter optimization)
multitask_QM_GNN
QM_desc_autodE
tstuyver's Repositories
tstuyver/alt_models
tstuyver/autodE
automated reaction profile generation
tstuyver/chemprop
Message Passing Neural Networks for Molecule Property Prediction
tstuyver/CIMtools
tstuyver/huxel
Huxel: Huckel model + JAX (parameter optimization)
tstuyver/multitask_QM_GNN
tstuyver/QM_desc_autodE