roomtsc paper: an estimator of the Hopfield sum fails extrapolation tests on held-out hydrides
CatAstro_Piyush · x · 2026-10-09
A technical report on roomtsc, a tool that estimates the Hopfield sum S (and per-proton scattering strength h for hydrides) from crystal structures as an upper scale for superconducting transition temperature. Labels come from 27,151 S values and 4,619 h values in the Alexandria harmonic linear-response release.
- The initial data splits leaked; under strict held-out structure-type splits, gradient-boosted trees and a graph network met the half-baseline-error mark in only 3 of 6 splits
- Of 23 held-out hydrides above the training maximum, trees extrapolated none and the network two (half were required) — both fail the extrapolation requirement
- Run on 30,822 unlabeled hydrides, the released model puts none below the 4.83 eV/Ų threshold below which 300 K superconductivity is out of reach
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