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 ...

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 ...

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

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 ...

Catalytic molecules can form metabolically active clusters by creating and following concentration gradients -- this is the result of a new study. Their model predicts the self-organization of ...

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 ...