InChIfied Invariants based on InChI achieve 99.62% identical representations for chemically equivalent molecular graphs versus 0.35% for standard Daylight invariants on one million PubChem molecules, while preserving predictive performance and enforcing consistent attributions.
Machine explanations and human understanding.arXiv preprint arXiv:2202.04092, 2022
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Aligning Molecular Graph Explanations with Chemical Identity via InChIfied Invariants
InChIfied Invariants based on InChI achieve 99.62% identical representations for chemically equivalent molecular graphs versus 0.35% for standard Daylight invariants on one million PubChem molecules, while preserving predictive performance and enforcing consistent attributions.