The Independent AI4S Verification of Zhongheng Yu’s Monograph

<p dir="ltr">The Independent AI4S Verification of Zhongheng Yu’s Monograph</p><p dir="ltr">AI4OrgChem is an AI for Science (AI4S) Agent for independent computational reconstruction and evidence assessment of counter-traditional propositions in organic structure theory. The project was motivated by Zhong-Heng Yu’s monograph, Questioning Fundamental Principles of Organic Chemistry （<a href="doi.org/10.6084/m9.figshare.27261243" target="_blank">doi.org/10.6084/m9.figshare.27261243</a>）, and was implemented without using the monograph’s program code.</p><p dir="ltr">The project converts fourteen major propositions into falsifiable computational tasks with defined molecular systems, electronic states, comparison quantities, sign conventions, numerical outputs, and scope boundaries.

Quantum-chemical calculations, published-value reanalysis, graph checks, and literature evidence are kept distinct. AI is used for protocol management, evidence tracing, bounded molecular learning, active sampling, symbolic testing, and source-aware explanation; AI model predictions do not replace electronic-structure results or determine scientific signs.</p><p dir="ltr">In release v0.3.2, all fourteen proposition-level determinations are consistent with the corresponding monograph propositions, while their evidence types and status remain separately reported.</p><p dir="ltr">Representative results include: 11/11 technically valid LFMO π–π endpoints in the destabilizing direction; GL-defined butadiene conjugation energy +1.575676 kcal/mol; cyclobutadiene ADE +53.822467 kcal/mol; benzene ESE −37.412764 kcal/mol (monograph: −36.3 kcal/mol); and strained-aromatic C12H6 endpoint values of +67.086899 kcal/mol (fixed-geometry anchor) and +67.679719 kcal/mol (qualified production optimization).</p><p dir="ltr">These results support a bounded methodological conclusion: several textbook heuristics do not automatically provide universally sufficient mechanistic explanations.