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

Five novel inhibitors of the MenT3 toxin were identified through a machine learning and simulations pipeline, offering new ...

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 ...

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.