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

Researchers have used machine learning to create a model that simulates reactive processes in organic materials and conditions. Researchers from Carnegie Mellon University and Los Alamos National ...

Chemical engineering researchers have a powerful new tool at their disposal: active machine learning. In a recent perspective article published in Engineering, Kevin M. Van Geem’s research team at ...

A simulation demonstrates the reactions that the ANI-1xnr can produce. ANI-1xnr can simulate reactive processes for organic materials, such as as carbon, using less computing power and time than ...