AI RESEARCH
SPECTRA: Spectral Domain-Aware Graph Generation for Imbalanced Molecular Property Regression
arXiv CS.LG
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ArXi:2511.04838v2 Announce Type: replace Molecular property regression struggles with cases in chemically relevant target ranges that are underrepresented in datasets. Standard average error minimization approaches underperform in these highly relevant cases, and oversampling approaches lead to meaningless molecular representations. In this paper, we propose SPECTRA, a spectral, domain-aware graph generation method designed to improve the prediction of underrepresented but relevant molecular property values.