By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

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 ...

Machine learning is a subfield of artificial intelligence, which explores how to computationally simulate (or surpass) humanlike intelligence. While some AI techniques (such as expert systems) use ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...