Using computational chemistry to create 'designer molecules' for industry. ScienceDaily . Retrieved June 3, 2025 from www.sciencedaily.com / releases / 2010 / 04 / 100401131101.htm ...

Crunch numbers to the nth degree — and see what happens. When you study computer science and mathematics, you’ll use algorithms and computational theory to create mathematical models or define ...

Computational chemist Connor W. Coley of the Massachusetts Institute of Technology argues that data-driven algorithms have utility and don’t deserve to be written off.

Johannes Hachmann, PhD Associate Professor of Chemical and Biological Engineering, University at Buffalo School of Engineering and Applied Sciences Core Faculty Member in the Computational and ...

Thakkar’s group has compared training datasets for the types of predictive synthesis algorithms Coley works on and found they performed well no matter what data they were trained on (Chem. Sci ...

Dynamic programming (DP) algorithms have become indispensable in computational biology, addressing problems that range from sequence alignment and phylogenetic inference to RNA secondary structure ...

Analytical chemistry researchers at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences (HIMS) have developed a novel algorithm that significantly improves the analysis of ...