Author

R. V. Van Lehn

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#edge computing Open access Sep 2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

Navigating and analyzing large chemical spaces are necessary to accelerate the design and discovery of new molecules and chemical processes. In this work, we introduce a computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces. Our framew...

U. M. Ikegwu, R. V. Van Lehn, Victor M. Zavala · Journal of Chemical Informat... · 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. · bioRxiv · 0 citations