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2 papers published

No. 009published2026-06-21

On ESOL, a fused-descriptor MLP matches a graph neural network at a quarter of the GPU time

Muhammad Ahmed Cheema and Zaigham Randhawa

A small MLP on fused RDKit descriptors and count fingerprints matches Chemprop's D-MPNN on both scaffold and random ESOL splits, with overlapping 95% confidence intervals, while using 3.6 to 4.2 times less GPU wall-clock; a gradient-boosted tree on the same features sits at the compute-accuracy frontier, ahead of both.

Molecular property predictionESOL (Delaney aqueous solubility)