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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Victor M. Zavala

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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
Open access Aug 2026

Scalable Extraction of Information on Protein-Protein Interactions using Topological Data Analysis

This work introduces a scalable TDA framework for extracting information on PPIs directly from localized protein surface patches that leverages multiscale topological descriptors, evaluated from patch-wise point cloud representations of protein mesh surfaces, combined with supervised machine learning models for interfa...

Angan Mukherjee, ByungUk Park, Adam Malmstrom et al. · 0 citations

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