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molecular representations

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2 results in Keywords: molecular representations

Theoretical and Computational Chemistry

Deciphering molecular embeddings with centered kernel alignment

Matthias Welsch, Steffen Hirte, Johannes Kirchmair

Version 2 posted 14 May 2024

187

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Theoretical and Computational Chemistry

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

Luke Dicks, David Graff, Kirk Jordan, Connor Coley, Edward Pyzer-Knapp

Version 1 posted 11 December 2023

824

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