By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made ...

In recent years, the integration of machine learning and robotics technologies in chemical analysis has transformed the landscape of scientific research and industry practices. This revolution is not ...

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

A web application for use by experimental chemists created by us. Uploading a file calculated with commercially available software, and the electronic state can be analyzed. We are working on creating ...

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 model provides quick method for determining the composition of solid chemical mixtures using only photographs of the sample. Machine learning model provides quick method for ...

New forms of fentanyl are created every day. For law enforcement, that poses a challenge: How do you identify a chemical you've never seen before? Researchers at Lawrence Livermore National Laboratory ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron densities By applying new methods of machine learning in quantum chemistry ...

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 ...

(Nanowerk News) 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 ...