Author

Ayleen Y. Farnood

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Preprint Aug 2026

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

Novel physics-inspired molecular fingerprints are introduced based on principles from spectral graph theory, which represent molecules as a complete graph in 3D space, with edge weights encoding heuristic physical interactions and revealing the utility of this molecular representation in machine learning and cheminform...

Jacob W. Toney, Ayleen Y. Farnood, S. Darouich et al. · 0 citations