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

Configurational entropy quantifies the number of accessible molecular arrangements within a system and is a critical parameter in understanding thermodynamic properties, binding affinities and ...

Catalysts play an indispensable role in modern manufacturing. More than 80% of all manufactured products, from pharmaceuticals to plastics, rely on catalytic processes at some stage of production.

Endocrine systems are defined by complex dynamic behaviours such as oscillations, delays, transient responses, and feedback regulation, all of which are ...

Quantum spin liquids are fascinating states of matter where magnetic spins stay disordered, defying the usual rules of magnetism. Scientists have made an exciting discovery about one such material.