In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

A research team from the University of Xiamen has developed a machine learning potential specifically for Pt-water interfaces. This research harnessed machine learning molecular dynamics to uncover ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...

Conducting polymers have emerged as a pivotal class of materials for advanced optoelectronic applications owing to their tunable molecular structure, ...

A research team at the University of Xiamen has created a machine learning potential for Pt-water interfaces. This study used molecular dynamics machine learning to uncover the complex interactions at ...

Imagine being able to program materials to control heat like you can control a light with a dimmer switch. By simply squeezing or stretching the materials, you can make them hotter or colder.

Join us to learn about how to use cutting edge GPU infrastructure to solve real world material discovery problems with AI and unsupervised machine learning. Our lab in the Department of Materials ...