Integrating Stereoelectronic Effects into Molecular Graphs: A Novel Approach for Enhanced Machine Learning Representations and Molecular Property Predictions
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Integrating Stereoelectronic Effects into Molecular Graphs: A Novel Approach for Enhanced Machine Learning Representations and Molecular Property Predictions

Traditional molecular representations, primarily focused on covalent bonds, have neglected crucial aspects like delocalization and non-covalent interactions. Existing machine learning models have utilized information-sparse representations, limiting their ability to capture molecular complexity. While computational chemistry […]