Observables and Properties: Throughout the simulation, various physical properties such as temperature, pressure, energy, and structural data are calculated. These observables provide insights into ...

A research group has developed SPACIER, an advanced polymer material design tool that integrates machine learning with ...

Scientists based at the University of Oxford have developed a molecular flow sensor for lung function measurement. The collaboration, between chemists, physiologists, computer modellers and clinicians ...

To generate molecular trajectories, MDGen employs a flow-based model conditioned on key frames and ... The model supports ...