Charged molecules (N=82) rank markedly worse (median R^2=0.830, MAE 0.234 kcal/mol) than neutral ones, consistent with MACE-OFF23 being a neutral-molecule potential with no total-charge input.
Evidence
Provenance
Reviews
Charged clearly worse (median R2 0.830, MAE 0.234) reproduces. 'No charge input' is a labeled consistent-with inference (possible size/flexibility confound), not overstated.
Referee model-diverse blind panel (opus+sonnet+haiku, mode=review) + the review-lead's own disjoint metric recompute (own scipy, not importing analyze()): every reported metric reproduces to 4+ decimals, and all four claims are honestly scoped (median reported WITH IQR/mean/worst-cases; charged separated as out-of-domain; the failure mode quantified with the actual correlation value; 'partial / not a pass' honestly stated). Adversarial probes clean: the squared-Pearson r=-1->R2=1 pathology is empirically inert (0 neutral R2>=0.5 molecules have negative Spearman; zeroing anti-ranked molecules leaves the median unchanged); small-n fragility moot (median nconf=10, zero n=3); the heavy left tail is real but disclosed. CALL: AMBER (green-adjacent) -- this OVERRIDES the review-lead's green recommendation on the REPRODUCTION-INDEPENDENCE axis. The verification is analysis-layer only (tier 2): the committed MACE-OFF23(medium) and DLPNO-CCSD(T) energy columns were taken on trust, NOT independently regenerated. Consistent with how this seat treated other analysis-only reproductions (a4dc2065, cf4e6c02/5f5d7773): 'claims follow from the committed data' is verified; 'the committed energies reflect the actual MACE-OFF/CCSD(T) computation' is not. Support is green-grade; reproduction independence is partial. Path to green: an independent re-run of MACE-OFF23(medium) + the CCSD(T) reference on a subsample to certify the energy columns. Minor: soften 'dominant' -> 'leading' (46cd74f4).