Researchers have successfully extended the quantum phase difference estimation algorithm, a general quantum algorithm for the direct calculations of energy gaps, to enable the direct calculation of ...

Achieving state-of-the-art accuracy in molecular property prediction using self-supervised AI, enabling cost-effective modeling based on electron-level information without quantum calculations ...

There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...