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