A joint research team has developed an innovative quantum-classical computing approach to design photochromic materials—light-sensitive compounds—offering a powerful tool to accelerate material discovery. Their findings were published in Intelligent Computing.

Building on their previous work in the same journal, the researchers introduced a computational-basis variational quantum deflation method as the foundation of their approach.

To validate its effectiveness, the team conducted a case study in photopharmacology, screening 4,096 diarylethene derivatives. They identified five promising candidates that exhibited two critical properties: large maximum absorbance wavelengths and high oscillator strengths. These characteristics are crucial for applications such as light-controlled drug delivery in photopharmacology.