AI RESEARCH
Aligning Molecular Graph Explanations with Chemical Identity via InChIfied Invariants
arXiv CS.LG
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ArXi:2605.24742v1 Announce Type: new Obtaining consistent explanations for machine learning on molecular graphs requires predictions and attributions to be aligned with chemical identity. However, chemically equivalent drawings of the same molecule can induce different molecular representations, leading to inconsistent predictions and explanations. Here, we