Jie Liu

Accurate Molecular Property Regression Using Simple Fusion of Complementary Classical and Graph Predictors

A chemistry-guided classical branch from Morgan fingerprints, RDKit molecular descriptors, and conformer-derived geometric features selected to provide complementary views of molecular structure is constructed, showing that accurate and transferable molecular property regression does not necessarily require a complex j...

FlavorGPN: a graph neural network for multi-label molecular flavor prediction.