arxiv.org· arXiv · cs.LG·· 1 day agoScore48
Fragment-Level Graph Encoding for Interpretable Molecular Property Prediction
Fragment-Level Graph Encoding for Interpretable Molecular Property Prediction
In brief
The study encodes molecules as fragment-level graphs via BRICS decomposition, so that message-passing GNNs and post-hoc attribution methods explain predictions at functional-group rather than single-atom resolution. Under scaffold splits, this representation maintains comparable test accuracy with graphs roughly five times smaller; Integrated-Gradients hits known pharmacophores at 1.5 times the chance rate for BACE and 3.2 times for PTR1.
Source: arxiv.org · arxiv.org