Fixed seeds don't make scientific ML reliable: MAE swings 0.10–0.15 eV across splits

bravo_abad · x · 2026-11-05

Jorge Bravo Abad flags a common flaw in scientific ML papers: fixing randomstate=42 proves repeatability, not robustness. In his demo, band-gap prediction MAE swings from 0.10 to 0.15 eV (±0.02 eV SD) across five seed/split combinations on the same model and data.

Since many published algorithm comparisons differ by less than this variability (e.g. 0.11 vs 0.12 eV), such gaps don't establish superiority. His recommendation: report the spread across runs — mean ± SD over multiple seeds and splits — not just the best single number.

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