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AI4OrgChem v0.3.1 — Post-Review Evidence Maintenance

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@CCcolab CCcolab released this 08 Sep 10:56
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v0.3.1
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Post-release P12 interpretation note / P12 发布后解释说明 (2026-09-13)

English: The 13+1 count below is the historical v0.3.1 classification, not a new P12 adjudication. The original explanation below that different CESE and ASE onset sizes make P12 “partially consistent” has been superseded: different estimands do not establish a same-estimand opposing subclaim. The broad large-ring direction is compatible, but the precise CESE N=16/18 onset has not been independently confirmed. See the P12 evidence-interpretation corrigendum.

中文： 下文“13项一致、P12一项部分一致”是v0.3.1发布时的历史分类，不是新的P12裁决。下文以CESE与ASE起点差异作为“部分一致”理由的解释已撤回：不同估计量不能构成同口径反对子项。大环总体方向相容，但精确CESE N=16/18起点尚未获得独立确认。详见P12证据解释勘误。

This notice corrects the interpretation of the original release text retained below; it does not change the v0.3.1 tag, archive, checksums, frozen machine result, or published classification. / 此说明仅修正下方原发布文字的解释，不改变v0.3.1标签、下载包、校验值、冻结机器结果或已发布分类。

English

v0.3.1 is a post-review scientific-evidence maintenance release. It preserves the immutable v0.3.0 scientific-closure package while incorporating qualified evidence and cross-document corrections completed after that release.

Current scientific state

  • 14 propositions have determinate proposition-level classifications.
  • 13 are consistent with the corresponding monograph propositions within their registered tested domains.
  • P12 is partially consistent because the qualitative large-annulene trend agrees while the precise size onset is not directly comparable across different estimands.
  • 0 are globally inconsistent and 0 are unknown.

Changes incorporated

  1. P14 evidence eligibility: the STO-3G technical pilot is explicitly ineligible for scientific classification. A B3LYPG/6-31G(d) production optimization passed all registered gates and gives dDelta-r=0.172204 A and +67.679719 kcal/mol. The separate fixed-geometry source-level anchor remains +67.086899 kcal/mol.
  2. P11-B source-2007 recalculation: ten cyanobenzene and three benzene states were optimized independently under hard all-atom planarity and the source-2007 state-specific restricted protocol. The resulting CE=+1.173122 and IE=+0.490079 kcal/mol support the monograph within this single-system tested domain. The older fixed-geometry opposite-sign result remains an audit record.
  3. P05 seven-angle continuation: the same molecular system and estimator were evaluated at 0°, 5°, 10°, 17°, 25°, 35°, and 45°. All six nonzero endpoints are positive; the maximum closure residual is 3.493205724681e-12 Eh.
  4. P07 independent path audit: existing 0°/17° G/FUD/DSI2/PDSI/FUL results sharing the same RHF/STO-3G Hamiltonian were audited. The omitted bridge exactly explains the naive three-term residual, and the path-complete energy identity closes at both angles. P07 evidence identity is INDEPENDENT_COMPUTATIONAL_AUDIT_PLUS_DERIVED_SYNTHESIS.

Boundaries

  • This release does not claim that traditional organic chemistry is globally wrong or establish a universal opposite law.
  • The associated manuscript has not undergone peer review.
  • Source-proxy status, estimator identity, tested scope, and evidence independence remain explicit.
  • The small engineering dataset does not establish industrial-scale generalization.
  • OpenAI Codex (GPT-5.6) assisted research engineering; Xiao Chen retains authorship, scientific decisions, interpretation, and publication responsibility. OpenAI is not a scientific certifier or institutional endorser.

中文

v0.3.1是复评后的科学证据维护版本。它保持v0.3.0科学闭合包不可变，并纳入其发布后完成的合格证据和跨文档一致性修正。

当前科学状态

  • 十四项命题均已获得确定性命题级分类；
  • 十三项在各自注册受测域内与原著对应命题一致；
  • P12为部分一致：大轮烯最终趋近普通多烯的定性趋势一致，但不同估计量下的精确尺寸起点不能直接比较；
  • 整体不一致0项，未知0项。

本版纳入的更新

  1. P14证据资格： STO-3G技术烟测被明确排除在科学定判证据之外。B3LYPG/6-31G(d)生产优化通过全部注册门禁，得到dΔr=0.172204 Å和+67.679719 kcal/mol；独立的固定几何原著层级锚点仍为+67.086899 kcal/mol。
  2. P11-B source-2007复算： 氰基苯十态和苯三态在全原子平面硬约束及source-2007逐状态受限协议下分别优化，得到CE=+1.173122、IE=+0.490079 kcal/mol。P11在该单体系受测域内更新为一致；旧固定几何异号结果继续作为审计记录。
  3. P05七角度增强： 在同一分子体系和同一估计量下完成0°、5°、10°、17°、25°、35°、45°序列。六个非零角度端点全部为正，最大闭合残差为3.493205724681e-12 Eh。
  4. P07独立路径审计： 对共享同一RHF/STO-3G哈密顿量的0°/17° G/FUD/DSI2/PDSI/FUL既有结果进行审计。遗漏的桥接项精确解释天真三项残差，路径完整恒等式在两点均闭合。P07证据身份更新为INDEPENDENT_COMPUTATIONAL_AUDIT_PLUS_DERIVED_SYNTHESIS。

边界

  • 本版不宣称传统有机化学整体错误，也不建立反方向的普遍定律；
  • 相关论文稿尚未经过同行评审；
  • source-proxy身份、估计量、受测范围和证据独立性继续明确列示；
  • 小规模工程数据集不支持工业级泛化结论；
  • OpenAI Codex（GPT-5.6）提供研究工程辅助；Xiao Chen承担作者身份、科学决策、结果解释和发布责任。OpenAI不作为科学认证方或机构背书方。
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