Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors

Establishing a data-driven pipeline for the discovery of novel materials requires the engineering of material features that can be feasibly calculated and can be applied to predict a material's target properties. Here we propose a new class of descriptors for describing crystal structures, which we term Robust One-Shot Ab initio (ROSA) descriptors. ROSA is computationally cheap and is shown to accurately predict a range of material properties. These simple and intuitive class of descriptors are generated from the energetics of a material at a low level of theory using an incomplete ab initio calculation. We demonstrate how the incorporation of ROSA descriptors in ML-based property prediction leads to accurate predictions over a wide range of crystals, amorphized crystals, metal-organic frameworks and molecules. We believe that the low computational cost and ease of use of these descriptors will significantly improve ML-based predictions.Comment: 13 pages, accepted in Journal of Cheminformatic

Delocalised oxygen as the origin of two-level defects in Josephson junctions

One of the key problems facing superconducting qubits and other Josephson junction devices is the decohering effects of bi-stable material defects. Although a variety of phenomenological models exist, the true microscopic origin of these defects remains elusive. For the first time we show that these defects may arise from delocalisation of the atomic position of the oxygen in the oxide forming the Josephson junction barrier. Using a microscopic model, we compute experimentally observable parameters for phase qubits. Such defects are charge neutral but have non-zero response to both applied electric field and strain. This may explain the observed long coherence time of two-level defects in the presence of charge noise, while still coupling to the junction electric field and substrate phonons.Comment: 5 pages, 4 figures. This version streamlines presentation and focuses on the 2D model. Also fixed embarrassing typo (pF -> fF