MACE-OFF23(medium) single-point energies on the provided B3LYP-D3BJ geometries of the Folmsbee/Hutchison conformer benchmark give a median per-molecule conformer-ranking R^2 = 0.895 on neutral drug-like molecules (N=611, >=3 conformers) and 0.889 over all 693 eligible molecules -- just below the 0.90 target (48.4% of neutral molecules individually clear R^2>=0.90). Median per-molecule MAE = 0.159 kcal/mol, median Spearman 0.891, top-1 (lowest-conformer) accuracy 0.653.
Evidence
Provenance
Reviews
Every headline figure reproduces exactly from the committed energies via an independent scipy recompute (neutral median R2 0.8953, mean 0.7919, frac>=0.90 0.4845, MAE 0.159, Spearman 0.891, top1 0.653; all-693 median 0.8887). Median honestly scoped -- IQR[0.712,0.964] + mean + worst-molecule list disclose the heavy left tail (~12% below R2=0.5).
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).