1. Mathematical optimization and machine learning are two highly sophisticated advanced analytics software technologies that are used in a vast array of applications, making it hard to swiftly and ...

Machine learning uncovers opportunities for business optimization hidden in the data lake by supercharging analysis of ever-more-complex information.

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For ...

"To give an example of how finicky these reactions are, the synthesis of calcium superhydride (CaH 6), which contains hydrogen at a 1:6 ratio, took a decade to achieve from initial structural ...

Fortunately, machine learning and artificial intelligence (AI) once again can help push progress forward by predicting the rate or selectivity of a given reaction.

Optimization and statistics are everywhere, touching all engineering disciplines in an ever more sophisticated way. Nowhere are they more important than in the rapidly evolving field of machine ...

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential. Nature Chemistry, 2024; DOI: 10.1038/s41557-023-01427-3 ...