CBE Seminar: “Filling the Gaps of Machine Learning Workflows in the Molecular Sciences” (Yamil Colón, University of Notre Dame)
CBE Seminar: “Filling the Gaps of Machine Learning Workflows in the Molecular Sciences” (Yamil Colón, University of Notre Dame)
Abstract: One of the main challenges in the molecular sciences is identifying promising candidates for a target application given the virtually limitless number of possibilities. Computer simulations and machine learning (ML) are integral tools to survey the vast molecular landscape and the thermodynamic conditions to evaluate their performance. Broadly, a typical pipeline for molecular characterization, […]