Stereochemical treatment of 1,162 ROO-to-QOOH isomerizations across 498 C1-C7 hydrocarbons reveals diastereomeric barrier differences up to 60 kcal/mol driven by steric strain, showing that collapsed molecular representations miss kinetically relevant channels.
Scalfani and Yakov Pechersky and Kazuya Ujihara and Daniel Probst and Jeremy Monat and Juuso Lehtivarjo , title =
2 Pith papers cite this work. Polarity classification is still indexing.
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2026 2representative citing papers
On chemistry SMILES with a fixed 165-token base, BPE and Unigram-LM produce near-disjoint vocabularies (Jaccard ≤0.161) and Unigram-LM emits 29–41% more tokens across 22 matched conditions.
citing papers explorer
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A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl Isomerization
Stereochemical treatment of 1,162 ROO-to-QOOH isomerizations across 498 C1-C7 hydrocarbons reveals diastereomeric barrier differences up to 60 kcal/mol driven by steric strain, showing that collapsed molecular representations miss kinetically relevant channels.
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Where to cut, how deep: BPE and Unigram-LM on chemistry SMILES
On chemistry SMILES with a fixed 165-token base, BPE and Unigram-LM produce near-disjoint vocabularies (Jaccard ≤0.161) and Unigram-LM emits 29–41% more tokens across 22 matched conditions.