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 ...

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 ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that achieves state-of-the-art results without encoding traditional physical constraints ...