首页|Brigham Young University Reports Findings in Machine Learning (Machine Learning Models for Predicting Zirconocene Properties and Barriers)
Brigham Young University Reports Findings in Machine Learning (Machine Learning Models for Predicting Zirconocene Properties and Barriers)
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New research on Machine Learning is the subject of a report. According to news reporting originating from Provo, Utah, by NewsRx correspondents, research stated, “Zr metallocenes have significant potential to be highly tunable polyethylene catalysts through modification of the aromatic ligand framework. Here we report the development of multiple machine learning models using a large library (>700 systems) of DFT-calculated zirconocene properties and barriers for ethylene polymerization.” Our news editors obtained a quote from the research from Brigham Young University, “We show that very accurate machine learning models are possible for HOMO-LUMO gaps of precatalysts but the performance significantly depends on the machine learning algorithm and type of featurization, such as fingerprints, Coulomb matrices, smooth overlap of atomic positions, or persistence images. Surprisingly, the description of the bonding hapticity, the number of direct connections between Zr and the ligand aromatic carbons, only has a moderate influence on the performance of most models. Despite robust models for HOMO-LUMO gaps, these types of machine learning models based on structure connectivity type features perform poorly in predicting ethylene migratory insertion barrier heights. Therefore, we developed several relatively robust and accurate machine learning models for barrier heights that are based on quantum-chemical descriptors (QCDs). The quantitative accuracy of these models depends on which potential energy surface structure QCDs were harvested from. This revealed a Hammett-type principle to naturally emerge showing that QCDs from the p-coordination complexes provide much better descriptions of the transition states than other potential-energy structures.”
ProvoUtahUnited StatesNorth and Central AmericaCyborgsEmerging TechnologiesMachine Learning
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