Benchmarking Materials Property Prediction Methods: The Matbench Test Set and Automatminer Reference Algorithm

We present a benchmark test suite and an automated machine learning procedure for evaluating supervised machine learning (ML) models for predicting properties of inorganic bulk materials. The test suite, Matbench, is a set of 13 ML tasks that range in size from 312 to 132k samples and contain data from 10 density functional theory-derived and experimental sources. Tasks include predicting optical, thermal, electronic, thermodynamic, tensile, and elastic properties given a materials composition and/or crystal structure. The reference algorithm, Automatminer, is a highly-extensible, fully-automated ML pipeline for predicting materials properties from materials primitives (such as composition and crystal structure) without user intervention or hyperparameter tuning. We test Automatminer on the Matbench test suite and compare its predictive power with state-of-the-art crystal graph neural networks and a traditional descriptor-based Random Forest model. We find Automatminer achieves the best performance on 8 of 13 tasks in the benchmark. We also show our test suite is capable of exposing predictive advantages of each algorithm - namely, that crystal graph methods appear to outperform traditional machine learning methods given ~10^4 or greater data points. The pre-processed, ready-to-use Matbench tasks and the Automatminer source code are open source and available online (http://hackingmaterials.lbl.gov/automatminer/). We encourage evaluating new materials ML algorithms on the MatBench benchmark and comparing them against the latest version of Automatminer.Comment: Main text, supplemental inf

Возможности компьютерно-то쬬¬¬¬¬¬ографической ангиопульмонографии в диагностике тромбоэмболии легочной артерии

The purpose of this search is to evaluate diagnostic capability of CT pulmonary angiography (CTPAG) in patients with pulmonary embolism. Examination results of 45 patients with suspected pulmonary embolism provided. Pulmonary embolism symptoms and frequency of their occurrence in study group described. The modification of technical CTPAG protocol proposed for to improve visualization and to reduce radiation exposure.С целью оценки диагностических возможностей компьютерно-томографической ангиопульмонографии (КТАПГ) в выявлении тромбоэмболии легочных артерий (ТЭЛА) приведены результаты обследования 45 пациентов с подозрением на тромбоэмболию легочной артерии (ТЭЛА). Описаны компьютерно-томографические симптомы ТЭЛА и частота их встречаемости в обследуемой группе. Предложена модификация технического протокола КТАПГ, позволяющая повысить качество визуализации, снизить лучевую нагрузку

Machine learning for molecular and materials science

Here we summarize recent progress in machine learning for the chemical sciences. We outline machine-learning techniques that are suitable for addressing research questions in this domain, as well as future directions for the field. We envisage a future in which the design, synthesis, characterization and application of molecules and materials is accelerated by artificial intelligence.</p

THE RASHBA SPIN-ORBIT COUPLING AND THE EXCHANGE ELECTRON-HOLE INTERACTION OF TWO-DIMENSIONAL MAGNETOEXCITONS

Abstract The Rashba spin-orbit coupling (RSOC) in the case of two-dimensional (2D) electrons and holes in a strong perpendicular magnetic field is studied. The spinor-type wave functions are characterized by different numbers of Landau levels in different spin projections. For electrons, they differ by 1 as was established earlier by Rashba [1], whereas for holes they differ by 3. Two lowest electron states and four lowest hole states of Landau quantization give rise to eight 2D magnetoexciton states. The exchange electron-hole interaction in the frame of these states is investigated

Antibiotics in the treatment of tonsillar disease

Tonsillar disease is one of the most common pathologies worldwide. People of all ages are at risk of the disease; however, inflammatory tonsillar diseases in children are especially challenging due to the risk of severe complications. Despite the fact that treatment algorithms for tonsillar disease are described in various global and national guidelines, the adequate choice of antimicrobial agents often causes difficulties for practitioners

Options for the use of combination inhalers in the treatment of acute sinusitis

The article demonstrates the results of a study to evaluate efficacy and safety of inhaled Fluimucil-antibiotic IT in the treatment of acute catarrhal sinusitis combined with catarrhal symptoms in other parts of the upper respiratory tract

Prospects for antibacterial therapy of prolonged and recurrent rhinogenous sinusitis, and sinusitis with comorbidities

The problem of acute sinusitis (AS) continues to be relevant in today's healthcare, what is explained by several reasons. First of all, it is not only that the incidence of AS did not decrease over the past years; moreover, it demonstrates sustainable growth both in Russia and wordlwide. For example, 16% of the US adult population present with sinusitis every year. [1] In Russia, 10 million people suffer from AS every year, although the figure can be low since only severe manifestations of the disease are recorded. [2] According to the latest statistics from the Department of Health of Moscow, the prevalence of sinusitis is 1420 cases per 100 thousand adults. [3