2026-10-06T09:35:00Z https://api.figshare.com/v2/oai

oai:figshare.com:article/27200592 2026-10-02T06:40:15Z category_25216 item_type_3 month_year_10_2026

The Independent AI4S Verification of Zhongheng Yu’s Monograph Xiao Chen (25147295) Physical organic chemistry AI for Science AI4S Organic Chemistry Physical Organic Chemistry Computational Chemistry Independent Verification Questioning Fundamental Principles of Organic Chemistry ZhonghengYu <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="https://doi.org/10.6084/m9.figshare.27261243" target="_blank">https://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. They do not establish that traditional organic chemistry is globally wrong, nor do they establish a universal opposite law of conjugative destabilization or constitute institutional certification of the monograph.</p><p dir="ltr">The associated manuscript has not yet undergone peer review. Some historical coordinates and software were unavailable; affected results are identified as source-proxy rather than identity reproductions. AI model outputs are engineering evidence, not independent proof of the scientific propositions. Project-authored software and documentation are released under the Apache License 2.0.</p> 2026-10-02T06:40:15Z Dataset Dataset 10.6084/m9.figshare.27200592.v2 https://figshare.com/articles/dataset/The_Independent_AI4S_Verification_of_Zhongheng_Yu_s_Monograph/27200592 CC BY 4.0