Alán Aspuru-Guzik

TL;DR: The first publicly available quantum-chemical database for MOFs is developed (the “QMOF database”), which consists of properties derived from density functional theory (DFT) for over 14,000 experimentally synthesized MOFs, and it is demonstrated how this new database can be used to identify MOFs with targeted electronic structure properties.

TL;DR: The authors proposed 16 concrete future projects for robust molecular representations, which involve the extension toward new chemical domains, exciting questions at the interface of AI and robust languages, and interpretability for both humans and machines.

TL;DR: In this article, a variational quantum generator is proposed to model continuous classical probability distributions using a set of operators chosen at the beginning of the calculation, and the generator is trained via its interaction with a discriminator model that compares the generated samples with those coming from the real data distribution.

TL;DR: In this article, the first implementation of lattice protein folding on a quantum device under the Miyazawa-Jernigan model is presented, which paves the way towards studying optimization problems in biophysics and statistical mechanics using quantum devices.