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

Jacob W. Toney, Ayleen Farnood, Samir Darouich, Heather J. Kulik
July 2026
arXiv
Type
Preprint
Publication
submitted
Jacob W. Toney
Jacob W. Toney
Graduate Student
Ayleen Farnood
Ayleen Farnood
Graduate Student
Samir Darouich
Samir Darouich
Visiting PhD Student
Heather J. Kulik
Heather J. Kulik
Professor of Chemical Engineering and Chemistry