Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science.

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 ...

Researchers from Google DeepMind, BIFOLD, and TU Berlin have unveiled AI models that simulate molecular behavior without hard-coded physical laws, achieving competitive results through massive ...