Machine learning has the potential to accelerate these simulations by acting as a surrogate model for DFT. Only recently ... On datasets like Open Catalyst, it is also the first model to top ...

Researchers at the Fritz Haber Institute have developed the Automatic Process Explorer (APE), an approach that enhances our ...

for precise catalyst design. The implications of this work extend beyond CO 2 RR. By employing advanced computational techniques, such as density functional theory (DFT) and machine learning force ...