SPECTRA improves molecular property regression on underrepresented targets via spectral graph generation with rarity-aware budgeting and Laplacian interpolation, paired with edge-aware Chebyshev GNNs, yielding competitive benchmark performance at lower compute cost.
Deepgraphmolgen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach
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SPECTRA: Spectral Domain-Aware Graph Generation for Imbalanced Molecular Property Regression
SPECTRA improves molecular property regression on underrepresented targets via spectral graph generation with rarity-aware budgeting and Laplacian interpolation, paired with edge-aware Chebyshev GNNs, yielding competitive benchmark performance at lower compute cost.