Alán Aspuru-Guzik

TL;DR: In this article, the authors proposed an algorithm to aid efficient exploration of the chemical space using reinforcement learning agents, inspired by a concept known in the literature as "curious" and showed on three benchmarks that a curious agent finds better performing molecules.

TL;DR: This work automates the circuit design task using SCILLA, a software for automated discovery of superconducting circuits, and identifies a circuit that outperforms an existing proposal with similar circuit structure in terms of coupling strength and noise resilience for experimentally accessible parameters.

TL;DR: In this paper, the analysis of the optical spectra of PEDOT domains reveals the nature and magnitude of the structural disorder in the material and can be used for elucidation of molecular disorder in an oligomer arrangement.

TL;DR: A novel signal processing technique, known as super-resolution, combined with a dictionary of physically-motivated bath modes is applied to derive spectral densities from molecular dynamics simulations, which reduces the required simulation time and provides a more accurate spectral density than can be obtained via standard Fourier transform methods.