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Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials

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npj Computational Materials 2023年第1期9卷 2243-2251页

作者： Xiaoze Yuan Yuwei Zhou Qing Peng Yong Yang Yongwang Li Xiaodong Wen State Key Laboratory of Coal Conversion Institute of Coal ChemistryChinese Academy of SciencesTaiyuan 030001China National Energy Center for Coal to Clean Fuels Synfuels China Technology Co.LtdHuairou DistrictBeijing 101400China The State Key Laboratory of Nolinear Mechanics Institute of MechanicsChinese Academy of SciencesBeijing 100190China Beijing Advanced Innovation Center for Materials Genome Engineering Industry–University Cooperation Base between Beijing Information S&T University and Synfuels China Technology Co.LtdBeijingChina School of Engineering Sciences University of Chinese Academy of SciencesBeijing 100049China

Chemical-disordered materials have a wide range of applications whereas the determination of their structures or configurations isone of the most important and challenging problems. Traditional methods are extremely inefficient or intractable for large systemsdue to the notorious exponential-wall issue that the number of possible structures increase exponentially for N-body systems.Herein, we introduce an efficient approach to predict the thermodynamically stable structures of chemical-disordered materials viaactive-learning accompanied by first-principles calculations. Our method, named LAsou, can efficiently compress the samplingspace and dramatically reduce the computational cost. Three distinct and typical finite-size systems are investigated, including theanion-disordered BaSc(O_(x)F_(1−x))3 (x = 0.667), the cation-disordered Ca_(1−x)Mn_(x)CO_(3) (x = 0.25) with larger size and the defect-disordered ε-FeC_(x) (x = 0.5) with larger space. The commonly used enumeration method requires to explicitly calculate 2664, 1033,and 10496 configurations, respectively, while the LAsou method just needs to explicitly calculate about 15, 20, and 10configurations, respectively. Besides the finite-size system, our LAsou method is ready for quasi-infinite size systems empoweringmaterials design.

关键词： disordered exponential configuration

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Phase separating Rho:a widespread regulatory function of disordered regions in proteins revealed in bacteria

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Signal Transduction and Targeted Therapy 2023年第7期8卷 3203-3205页

作者： Eric Schumbera Pablo Mier Miguel A.Andrade-Navarro Institute of Organismic and Molecular Evolution Faculty of BiologyJohannes Gutenberg University of Mainz55128 MainzGermany

A recent study published in Science by Krypotou et al.reported the role of an intrinsically disordered region(IDR)in the transcription termination Rho protein from Bacteroides thetaiotaomicron:in response to starvation Rho phase separated,which triggered an increase in Rho activity and expression changes.1 These results demonstrate that a highly conserved protein can acquire new regulatory properties in evolution by gaining an IDR that leads to protein phase separation.

关键词： al. disordered separating

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Analogical discovery of disordered perovskite oxides by crystal structure information hidden in unsupervised material fingerprints

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npj Computational Materials 2021年第1期7卷 659-670页

作者： Achintha Ihalage Yang Hao School of Electronic Engineering and Computer Science Queen Mary University of LondonLondonUK

Compositional disorder induces myriad captivating phenomena in perovskites.Target-driven discovery of perovskite solid solutions has been a great challenge due to the analytical complexity introduced by disorder.Here,we demonstrate that an unsupervised deep learning strategy can find fingerprints of disordered materials that embed perovskite formability and underlying crystal structure information by learning only from the chemical composition,manifested in (A_(1-x)A'_(x))BO_(3) and A(B_(1-x)B'_(x))O_(3) formulae.This phenomenon can be capitalized to predict the crystal symmetry of experimental compositions,outperforming several supervised machine learning(ML)algorithms.The educated nature of material fingerprints has led to the conception of analogical materials discovery that facilitates inverse exploration of promising perovskites based on similarity investigation with known materials.The search space of unstudied perovskites is screened from~600,000 feasible compounds using experimental data powered ML models and automated web mining tools at a 94%success rate.This concept further provides insights on possible phase transitions and computational modelling of complex compositions.The proposed quantitative analysis of materials analogies is expected to bridge the gap between the existing materials literature and the undiscovered terrain.

关键词： perovskite crystal disordered

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Eigenstate Distribution Fluctuation of a Quenched disordered Bose–Hubbard System in Thermal-to-Localized Transitions

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Chinese Physics Letters 2019年第2期36卷 49-53页

作者：许军军李彦星 Department of Physics University of Science and Technology Beijing

We study the thermalization of a quenched disordered Bose–Hubbard system. By considering the eigenstate distribution fluctuation, we show that the thermal to many-body localized transition is always connected to a minimum of this distribution fluctuation. We also observe a Mott-localized regime, where the system fails to thermalize due to the strong on-site repulsion. Lastly, we show how to detect this eigenstate distribution fluctuation in a cold atom system, which is equivalent to measure the Loschmidt echo of the system. Our work suggests a way to measure the thermal-to-localized transitions in experiments, especially for a large system.

关键词： Hubbard System in Thermal-to-Localized Transitions Eigenstate Distribution Fluctuation of a Quenched disordered Bose MBL

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Phonon transmission of vacancy disordered armchair silicene nanoribbon

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Optoelectronics Letters 2021年第8期17卷 454-458页

作者： Ashraful Hossain Howlader Md.Sherajul Islam Naim Ferdous School of Physics The University of SydneyNew South Wales 2006Australia Department of Electrical and Electronic Engineering Khulna University of Engineering and TechnologyKhulna 9203Bangladesh Department of Electrical and Electronic Engineering Bangabandhu Sheikh Mujibur Rahman Science and Technology UniversityGopalganj 8100Bangladesh

This work demonstrates the atomic vacancy effects on the phonon properties of armchair silicene nanoribbon in a step by step process for the first time.The phonon localization effect figures out the fact that vacancies cause to high-energy phonons become localized,whereas low-energy phonons can easily transmit.The vacancy reduces high-energy phonon transmission severely compared to low-energy phonon.It is also found from phonon density of states that high-frequency phonons soften towards the low-frequency region.The simulated phonon bandstructure verifies that most of the phonon branches transform to a nondegenerate state from a degenerate state and shifted toward a lower frequency regime due to the presence of vacancies.The overall consequences of atomic vacancies on the phonon thermal conductance disclose the reality that only a few atomic vacancies result in a vital reduction of phonon thermal conductance.In addition,the entropy of the disordered system is investigated.

关键词： phonon vacancy disordered

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Formation of a disordered region at the grain boundary during migration with He atoms

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Science China(Physics,Mechanics & Astronomy) 2017年第4期60卷 78-81页

作者： Shi Yuan Hu Yi Yu Wei Shi Yuan YuHan Wang XiaoLin Shu GuangHong Lu Department of Physics Beihang University Institute of Applied Physics & Computational Mathematics Software Center for High Performance Numerical Simulation

W is considered a potential candidate as a plasma facing material for future nuclear fusion devices because of its high melting point,low sputtering rate,and low H or He solubility[1-3].In a fusion environment,W will be in direct contact with heat flux,H/He particle fluxes,and the irradiation of high-energy neutrons,causing several defects to be generated,which decrease the service life of W materials.

关键词： migration sputtering solubility irradiation melting disordered defects candidate facing causing

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Sleep disordered breathing in children with achondroplasia

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World Journal of Pediatrics 2017年第1期13卷 8-14页

作者： Marco Zaffanello Gaetano Cantalupo Giorgio Piacentini Emma Gasperi Luana Nosetti Paolo Cavarzere Diego Alberto Ramaroli Aliza Mittal Franco Antoniazzi Department of SurgicaI Sciences.Dentistry.Gynecology and Pediatrics Pediatric DivisionUniversity of veronaVeronaItaly Department of Pediatrics University of InsubriaVareseItaly NDMC Medical College and Hindurao Hospital New DelhiIndia.

Background:Children with achondrOplasia often have breathing problems,especially during sleep.The most important treatments are adenotonsillectomy(for treating upper obstruction)and/or neurosurgery(for resolving cervicomedullar junction stenosis).Data SOlirces:We reviewed the seientitle literature on polysomnographic investigations which assessed the severity of respiratory disorders during sleep.

关键词： achondroplasia children polysomnography sleep disordered breathing upper respiratory tract obstruction

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Treatment of Chronic Temporomandibular Joint Pain and Sleep disordered Breathing by Teledontic and Telegnathic Protocol Utilizing Total Joint Replacement

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Open Journal of Orthopedics 2017年第10期7卷 308-319页

作者： Joseph Yousefian Michael N. Brown Samuel L. Bobek Norman C. Chiang Ryan Y. Chiang Independent Researcher Bellevue WA USA Swedish Hospital Bellevue WA USA

Orthopedic clinicians frequently encounter patients with temporomandibular joint (TMJ) pain and associated sleep disordered breathing (SDB) that coexists with the patient’s orthopedic conditions. The systemic effects and associated comorbidities caused by TMJ and associated SDB are commonly not recognized as potential contributors to the patient’s long-term orthopedic outcome. This article describes a comprehensive and interdisciplinary medical dental treatment, which was able to successfully address patient’s severe chronic TMJ, head, neck and shoulder pain as well as other health concerns including SDB. Moreover, a new teledontic and telegnathic treatment protocol and principles utilizing total joint replacement for care of patients with chronic TMJ pain and SDB will be introduced describing a completed case.

关键词： Sleep disordered Breathing Upper Airway Resistance Syndrome Temporomandibular Joint Pharyngorofacial Disorders Teledontics Telegnathic Surgery Total Joint Replacement

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Sleep disordered breathing in interstitial lung disease: A review

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World Journal of Clinical Cases 2014年第12期2卷 828-834页

作者： Lauren K Troy Tamera J Corte Department of Respiratory Medicine Royal Prince Alfred Hospital Camperdown Sydney NSW 2050 Australia Sydney Medical School University of Sydney Sydney NSW 2006 Australia

Patients with interstitial lung disease commonly exhibit abnormal sleep architecture and increased sleep fragmentation on polysomnography. Fatigue is a frequent complaint, and it is likely that poor sleep quality is a significant contributor. A number of studies have shown that sleep disordered breathing is prevalent in this population, particularly in the idiopathic pulmonary fibrosis subgroup. The factors that predispose these patients to obstructive sleep apnoea are not well understood, however it is believed that reduced caudal traction on the upper airway can enhance collapsibility. Ventilatory control system instability may also be an important factor, particularly in those with increased chemo-responsiveness, and in hypoxic conditions. Transient, repetitive nocturnal oxygen desaturation is frequently observed in interstitial lung disease, both with and without associated obstructive apnoeas. There is increasing evidence that sleep-desaturation is associated with increased mortality, and may be important in the pathogenesis of pulmonary hypertension in this population.

关键词： Sleep disordered breathing Interstitial lung disease Pulmonary fibrosis Nocturnal hypoxia Obstructive sleep apnoea

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Stroke and sleep-disordered breathing: A relationship under construction

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World Journal of Clinical Cases 2016年第2期4卷 33-37页

作者： Olga Parra Adrià Arboix Service of Pneumology Hospital Universitari del Sagrat CorUniversity of Barcelona Cerebrovascular Division Service of NeurologyUniversity of Barcelona Hospital del Sagrat Cor

The association between sleep-disordered breathing(SDB) and cardiovascular risk has been the focus of attention in recent years.Sleep disorders are emerging risk factors for cardiovascular disease and have been related to the whole spectrum of stroke,including transient ischemic attack,ischemic cerebral infarction and intracerebral haemorrhage.It has been shown that lacunar stroke or lacunar infarctions affecting the internal capsule or the protuberance are associated with a higher frequency of SDB.Acute stroke patients with associated SDB have a worse prognosis and a higher mortality as compared to patients with first-ever stroke without SDB.Preliminary studies provide evidence of the usefulness of treatment with continuous positive airway pressure when SDB is present in stroke patients.

关键词： Apnea-hypopnea index Cardiovascular risk factors Continuous positive airway pressure Ischemic stroke Lacunar infarction Sleep disordered

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