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.
Autonomous molecule generation using reinforcement learning and docking to develop potential novel inhibitors
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cs.LG 2years
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Stein Diffusion Guidance corrects approximate posteriors in diffusion sampling via a Stein variational mechanism and surrogate SOC objective to enable effective guidance beyond high-density regimes.
citing papers explorer
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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.
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Stein Diffusion Guidance: Training-Free Posterior Correction for Sampling Beyond High-Density Regions
Stein Diffusion Guidance corrects approximate posteriors in diffusion sampling via a Stein variational mechanism and surrogate SOC objective to enable effective guidance beyond high-density regimes.