GRASP: Graph Representation Learning with Assay Supervision for Molecular Properties
Satya Pratik Srivastava, Rohan Gorantla, Sharath Krishna Chundru…·Rajeev Kumar Singh
GRASP is a graph Transformer that learns molecular structure from ZINC20 data and adapts to ChEMBL bioactivity, achieving better performance than existing models on ADMET prediction tasks.