Researchers at the Department of Energy's SLAC National Accelerator Laboratory and collaborating institutions recently built a generative AI model that can recreate molecular structures from the ...

"This new chemistry gives us control over molecular structure in a way that's both simple and broadly useful," added Dr. Grocott. "It opens the door to designing smarter, better-targeted compounds ...

To date, only a few compounds from the widely available main group elements have been able to activate small molecules. This also applies to carbon monoxide. Moreover, reactions with CO as a building ...

Called a landmark discovery, scientists create a molecule with an unprecedented electronic pattern that revolutionizes ...

SPaDe-CSP first predicts most probable space groups and crystal densities using machine learning and then employs an efficient neural network potential for structure refinement. Prediction of crystal ...

Google DeepMind, Google LLC’s artificial intelligence research unit, today detailed a new version of its AlphaFold neural network for biologists. One of the factors that influence the behavior of a ...

Chemists are constantly tasked not just with designing useful new molecules — for novel drugs, energy-storing materials and countless other jobs — but with designing better ways to make those ...

Researchers have analyzed the stepwise hydration of prolinol, a molecule widely used as a catalyst and as a building block in chemical synthesis. The study shows that just a few water molecules can ...