Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

VSEPR theory provides a practical way to predict the 3D shapes of molecules by focusing on how electron pairs repel each other. This model explains why atoms arrange in specific geometries, from ...

On a Saturday afternoon in the fall of 2021, Silvio Decurtins was leafing through a paper with a title that could have been pulled from a comic book for mathematically inclined teens: “Plato’s Cube ...