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cs.LG2026
WEECFP-SuRGE: A Position-Aware Substructure Encoding Method for Molecular Property Prediction
Robert Epps
Computational molecular property prediction requires representations that capture local chemistry, long-range interactions, and molecular topology. Conventional fingerprints provid…
cs.LG2024
Modeling Multi-Step Scientific Processes with Graph Transformer Networks
Amanda A. Volk, Robert W. Epps, Jeffrey G. Ethier +1
This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemi…