Artificial intelligence helps explore chemistry frontiers

Machine learning helps simulate reactive molecular dynamics for research and discovery

28-Mar-2024 - The ability to simulate the behavior of systems at the atomic level represents a powerful tool for everything from drug design to materials discovery. A team led by Los Alamos National Laboratory researchers has developed machine learning interatomic potentials that predict molecular energies and ...

Researchers develop new machine learning method for modeling of chemical reactions

11-Mar-2024 - Researchers from Carnegie Mellon University and Los Alamos National Laboratory have used machine learning to create a model that can simulate reactive processes in a diverse set of organic materials and conditions. "It's a tool that can be used to investigate more reactions in this field," said ...