Journal of chemical information and modelingMachine LearningMolecular StructureNeural NetworksComputer
RIGR: Resonance-Invariant Graph Representation for Molecular Property Prediction.
Akshat Shirish Zalte, Hao-Wei Pang, Anna C Doner, William H Green
Published: 202510.1021/acs.jcim.5c00495
Abstract
Many successful machine learning models for molecular property prediction rely on Lewis structure representations, commonly encoded as SMILES strings. However, a key limitation arises with molecules exhibiting resonance, where multiple valid Lewis st…
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