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cs.LG2026
WEECFP-SuRGE: Wide Embedded Extended Connectivity Fingerprint with Substructure Rotary Graph-distance Encoding
Robert Epps
We introduce WEECFP, a parameter-free 1024-dimensional continuous molecular fingerprint that scatters each Morgan substructure across roughly thirty-two signed positions of a singl…
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…