arXiv Machine Learning August 7, 2026 By Jacob W. Toney, Ayleen Y. Farnood, Samir Darouich, Heather J. Kulik

Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity

Read the original on arXiv Machine Learning →

arXiv:2608. 05336v1 Announce Type: cross Abstract: Molecular representations are essential for the evaluation of molecular similarity and the development of structure-property relationships.

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