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U. M. Ikegwu

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#edge computing Open access Sep 2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

A computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces and demonstrates the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molec...

U. M. Ikegwu, R. V. Van Lehn, Victor M. Zavala · 0 citations

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