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 ...

The model’s release comes five years after DeepMind introduced its seminal AlphaFold neural network. The latter algorithm can ...

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 ...

Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

In recent years, research and development on quantum computers has made considerable progress. Quantum chemical calculations for electronic structures of atoms and molecules are attracting great ...