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Towards understanding structure–property relations in materials with interpretable deep learning

npj computational Materials 2023年第1期9卷 157-168页

作者： Tien-Sinh Vu Minh-Quyet Ha Duong-Nguyen Nguyen Viet-Cuong Nguyen Yukihiro Abe Truyen Tran Huan Tran Hiori Kino Takashi Miyake Koji Tsuda Hieu-Chi Dam Japan Advanced Institute of Science and Technology NomiIshikawaJapan HPC SYSTEMS Inc. MinatoTokyoJapan Applied Artificial Intelligence Institute Deakin UniversityGeelongVICAustralia School of Materials Science and Engineering Georgia Institute of TechnologyAtlantaGAUSA Research and Services Division of Materials Data and Integrated System National Institute for Materials ScienceTsukubaIbarakiJapan Research Center for Computational Design of Advanced Functional Materials National Institute of Advanced Industrial Science and TechnologyTsukubaIbarakiJapan Department of Computational Biology and Medical Sciences Graduate School of Frontier SciencesUniversity of TokyoKashiwa-shiChiba-kenJapan International Center for Synchrotron Radiation Innovation Smart(SRIS) Tohoku UniversityAoba-kuSendaiJapan

Deep learning(DL)models currently employed in materials research exhibit certain limitations in delivering meaningful information for interpreting predictions and comprehending the relationships between structure and material *** address these limitations,we propose an interpretable DL architecture that incorporates the attention mechanism to predict material properties and gain insights into their structure–property *** proposed architecture is evaluated using two well-known datasets(the QM9 and the Materials Project datasets),and three in-house-developed computational materials ***–test–split validations confirm that the models derived using the proposed DL architecture exhibit strong predictive capabilities,which are comparable to those of current state-of-the-art ***,comparative validations,based on first-principles calculations,indicate that the degree of attention of the atoms’local structures to the representation of the material structure is critical when interpreting structure–property relationships with respect to physical *** properties encompass molecular orbital energies and the formation energies of *** proposed architecture shows great potential in accelerating material design by predicting material properties and explicitly identifying crucial features within the corresponding structures.

关键词： properties property structure

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Unusual metallic state in superconducting A15-type La4H23

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National science Review 2024年第12期11卷 94-103页

作者： Jianning Guo Dmitrii Semenok Grigoriy Shutov Di Zhou Su Chen Yulong Wang Kexin Zhang Xinyue Wu Sven Luther Toni Helm Xiaoli Huang Tian Cui State Key Laboratory of Superhard Materials College of Physics Jilin University Center for High Pressure Science and Technology Advanced Research (HPSTAR) Department of High-Temperature Superconductivity Skolkovo Institute of Science and Technology Skolkovo Innovation CenterComputational and Data Science and Engineering HochfeldMagnetlabor Dresden(HLD-EMFL) and Würzburg-Dresden Cluster of Excellence Helmholtz-Zentrum Dresden-Rossendorf(HZDR) School of Physical Science and Technology Ningbo University

Hydride superconductors continue to fascinate the communities of condensed matter physics and material scientists because they host the promising near room-temperature superconductivity. Current research has concentrated on the new hydride superconductors with the enhancement of the superconducting transition temperature（Tc）. The multiple extreme conditions（high pressure/temperature and magnetic field） will introduce new insights into hydride superconductors. The study of transport properties under very high magnetic fields facilitates the understanding of superconductivity in conventional hydride *** the present work, we report experimental evidence of an unusual metal state in a newly synthesized cubic A15-type La4H23that exhibits superconductivity with a Tc reaching 105 K at 118 GPa. A large negative magnetoresistance is observed in strong pulsed magnetic fields in the non-superconducting state of this compound below 40 K. Moreover, we construct the full magnetic phase diagram of La4H23up to 68 T at high pressure. The present work reveals anomalous electronic structural properties of A15-La4H23under high magnetic fields, and therefore has great importance with regard to advancing the understanding of quantum transport behaviors in hydride superconductors.

关键词： high-pressure superconductivity hydrides negative magnetoresistance

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Arc plasma-deposited Co single-atom catalysts supported on an aligned carbon nanofiber for hydrogen peroxide electrosynthesis and an electro-Fenton process

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Carbon Energy 2024年第11期6卷 234-255页

作者： Chang‐Kyu Hwang Sooyeon Kim Ki Ro Yoon Thao Thi Le Chinh V.Hoang Jae Won Choi Wenjun Zhang Sae Yane Paek Chung Hyeon Lee Ji Hyun Lee Keun Hwa Chae Sohee Jeong Seung Yong Lee Byeong-Kwon Ju Sang Hoon Kim Sang Soo Han Jong Min Kim Materials Architecturing Research Center Korea Institute of Science and Technology (KIST))seculSecrngbuk-guRepublic of Korea Department of Micro/Nano Systems Korea UniversitySeoulSeongbuk-guRepublic of Korea Computational Science Research Center Korea Institute of Science and Technology (KIST)SeculSecrngbuk-guRepublic of Korea Advanced Textile R&D Department Korea Institute of Industrial Technology (KITECH)AmsanGyeonggi-doRepublic of Korea Extreme Materials Research Center Korea Institute of Science and Technology (KIST)SeoulSeongbuk:guRepubic of Korea Nanoscience and Technology KIST School University of Science and TechnologySeoulRepublic of Korea Advanced Analysis and Data Center Korea Institute of Science and TechnologySeoulSeongbuk-guRepublic of Korea Display and Nanosensor Laboratory School of Electrical Engineering Korea UniversitySeoulSeongbuk guRepublic of Korea KHU-KIST Department of Converging Science and Technology Kyung Hee UniversitySeoulSeongbuk-guRepubic of Korea

Atomically dispersed single-atom catalysts(SACs)on carbon supports show great promise for H_(2)O_(2) electrosynthesis,but conventional wet chemistry methods using particulate carbon blacks in powder form have limited their potential as two-electron(2^(e−))oxygen reduction reaction(ORR)***,we demonstrate high-performance Co SACs supported on a free-standing aligned carbon nanofiber(CNF)using electrospinning and arc plasma deposition(APD).Based on the surface oxidation treatment of aligned CNF and precise control of the deposition amount in a dry-based APD process,we successfully form densely populated Co SACs on aligned *** experimental analyses and density functional theory calculations,we reveal that Co SAC has a Co–N_(2)–O_(2) moiety with one epoxy group,leading to excellent 2^(e−)ORR ***,the aligned CNF significantly improves mass transfer in flow cells compared to randomly oriented CNF,showing an overpotential reduction of 30 mV and a 1.3-fold improvement(84.5%)in Faradaic efficiency,and finally achieves an outstanding production rate of 15.75 mol gcat^(−1) h^(−1) at 300 mA cm^(−2).The high-performance Co SAC supported on well-aligned CNF is also applied in an electro-Fenton process,demonstrating rapid removal of methylene blue and bisphenol F due to its exceptional 2e^(−)ORR activity.

关键词： arc plasma deposition electro-Fenton flow reactor hydrogen peroxide production oxygen reduction reaction single-atom catalysts

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Detection analysis of malicious cyber attacks using machine learning algorithms

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Materials Today: Proceedings 2022年 68卷 26-34页

作者： Karthika, R.A. Maheswari, M. Department of Computer Science and Engineering Vels Institute of Science Technology and Advanced Studies Pallavaram Chennai India Department of Computational Intelligence SRM Institute of Science and Technology KTR Chennai 603203 India

Cybersecurity is the practice of safeguarding information and the systems that store or process information. Cybersecurity violations are the foremost persecution instigated by cyber attackers through one or more systems on single or several networks or systems. This kind of cyber threats can ruthlessly trigger data loss or theft besides halting the network systems partially or fully. Among various cybersecurity attacks, the Denial of Service (DoS) attack is one of the most dominant hacking modus operandi over the internet. The hackers use the weapons at their disposal to disrupt traffic in and around the network surroundings or the target system by bombarding it with a lot of malicious requests. This paper introduced machine learning algorithms such as Gaussian Naïve Bayes and Nearest Centroid to identify the attacks via classifying the given dataset into normal and malicious traffic. Furthermore, metrics such as accuracy, f-score, FNR, precision, and prediction time etc., were calculated to identify the best performing model. © 2022

关键词： Denial-of-service attack

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Observation of dark edge states in parity-time-symmetric quantum dynamics

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National science Review 2023年第8期10卷 156-165页

作者： Peng Xue Xingze Qiu Kunkun Wang Barry C. Sanders Wei Yi Beijing Computational Science Research Center Key Laboratory of Quantum Information University of Science and Technology of China Chinese Academy of Sciences Synergetic Innovation Center in Quantum Information and Quantum Physics University of Science and Technology of China Chinese Academy of Sciences School of Physics and Optoelectronic Engineering Anhui University Shanghai Branch National Laboratory for Physical Sciences at MicroscaleUniversity of Science and Technology of China Institute for Quantum Science and Technology University of Calgary Program in Quantum Information Science Canadian Institute for Advanced Research

Topological edge states arise in non-Hermitian parity-time(PT)-symmetric systems, and manifest themselves as bright or dark edge states, depending on the imaginary components of their eigenenergies. As the spatial probabilities of dark edge states are suppressed during the non-unitary dynamics, it is a challenge to observe them experimentally. Here we report the experimental detection of dark edge states in photonic quantum walks with spontaneously broken PT symmetry, thus providing a complete description of the topological phenomena therein. We experimentally confirm that the global Berry phase in PT-symmetric quantum-walk dynamics unambiguously defines topological invariants of the system in both the PT-symmetry-unbroken and-broken regimes. Our results establish a unified framework for characterizing topology in PT-symmetric quantum-walk dynamics, and provide a useful method to observe topological phenomena in PT-symmetric non-Hermitian systems in general.

关键词： parity-time symmetry photonic quantum walks dark edge states topological invariants

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Electronic structures and strengthening mechanisms of superhard high-entropy diborides

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Rare Metals 2023年第2期42卷 614-628页

作者： Gang Yao William-Yi Wang Pei-Xuan Li Ke Ren Jia-Qi Lu Xing-Yu Gao De-Ye Lin Jun Wang Yi-Guang Wang Hai-Feng Song Zi-Kui Liu Jin-Shan Li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an710072China Innovation Center NPU ChongqingChongqing401135China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing100088China Institute of Advanced Structure Technology Beijing Institute of TechnologyBeijing100081China Department of Materials Science and Engineering The Pennsylvania State UniversityUniversity ParkPA16802USA

High-entropy diborides(HEBs)have attracted extensive research due to their potential ultra-high *** the present work,the effects of transition metals(TM)on lattice parameters,electron work function(EWF),bonding charge density,and hardness of HEBs are comprehensively investigated by the first-principles calculations,including(TiZrHfNbTa)B_(2),(TiZrHfNbMo)B_(2),(TiZrHfTaMo)B_(2),(TiZrNbTaMo)B_(2),and(TiHfNbTaMo)B_(2).It is revealed that the disordered TM atoms result in a severe local lattice distortion and the formation of weak *** view of bonding charge density,it is understood that the degree of electron contribution of TM atoms directly affects the bonding strength of the metallic layer,contributing to the optimized hardness of ***,the proposed power-law-scaled relationship integrating the EWF and the grain size yields an excellent agreement between our predicted results and those reported experimental *** is found that the HEBs exhibit relatively high hardness which is higher than those of single transition metal *** particular,the hardness of(TiZrNbTaMo)B_(2)and(TiHfNbTaMo)B_(2)can be as high as29.15 and 28.02 GPa,*** work provides a rapid strategy to discover/design advanced HEBs efficiently,supported by the coupling hardening mechanisms of solid solution and grain refinement based on the atomic and electronic interactions.

关键词： High-entropy diborides(HEBs) Hardness Electronic structure Lattice distortion Power-law

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Neon-concentration dependent retarding effect on the recrystallization of irradiated tungsten:Experimental analysis and molecular dynamics simulation

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Journal of Materials science & technology 2023年第8期139卷 245-259页

作者： Ting Wang Xiaoyang Wang Xiaolei Ma Long Cheng Yue Yuan Wangguo Guo Ke Xu Mi Liu Ziyang Xie Liping Guo Guang-Hong Lu School of Physics Beihang UniversityBeijing 100191China Beijing Key Laboratory of Advanced Nuclear Materials and Physics Beihang UniversityBeijing 100191China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Institute of Nuclear Materials University of Science&Technology BeijingBeijing 100083China Institute of High Energy Physics Chinese Academy of ScienceBeijing 100049China School of Physics and Technology Wuhan UniversityWuhan 430072China

Recrystallization is a critical issue in ITER and future fusion devices as it strongly deteriorates the prop-erties and serving life of tungsten divertor *** this work,we investigated the influence of neon on the recrystallization behavior of tungsten and its underlying mechanism by both experimental anal-ysis and molecular dynamics *** tungsten was irradiated by neon ion with energies of 10 and 100 keV and fluences of 1×10^(18)-1×10^(20)m^(−2),followed by isochronal annealing at various temperatures(1473-2073 K)for 1 *** results indicate that 10 keV neon ion irradiation slightly in-hibits tungsten recrystallization due to the shallow depth distribution of neon(35 nm),whereas 100 keV neon ion irradiation exerts a significant retarding effect on tungsten recrystallization when neon con-centration reaches∼102 *** boundaries can hardly move with neon concentration reaching 400 appm,above which the retarding effect is very strong and varies *** retarded recrystallization is mainly attributed to the pinning effect of neon clusters/bubbles on the grain boundary movement dur-ing *** neon clusters are found to play a predominant role in the retarding effect and the un-clustered neon atoms show a very limited effect on the grain boundary *** comparing the neon effects on recrystallization in this work and helium effects reported in the literature,we found that helium exhibits a relatively stronger recrystallization retarding effect than *** is because helium is more easily to diffuse into grain boundaries and form larger clusters due to its high diffusivity and low self-trapping energy in tungsten,which can greatly impede the migration of grain *** work provides a fundamental insight into the neon-concentration dependent recrystallization retarding effect in tungsten and the corresponding underlying atomic-level mechanisms.

关键词： Tungsten Recrystallization Neon clusters Neon nano-bubbles Grain boundary

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Stereoselective recognition of morphine enantiomers by μ-opioid receptor

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National science Review 2024年第3期11卷 183-191页

作者： Yibo Wang Van A.Ngo Xiaohui Wang Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of Sciences Advanced Computing for Life Sciences and Engineering Group Science Engagement Section National Center for Computational Sciences Oak Ridge National Lab School of Applied Chemistry and Engineering University of Science and Technology of China Beijing National Laboratory for Molecular Sciences

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor（MOR） exhibits binding affinity towards（-）-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the（+）-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of（-）-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast,（+）-morphine fails to sustain the activation state of ***, the results suggest that specific residues, namely D1142.50and D1473.32, are deprotonated in the active state of MOR bound to（-）-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

关键词： stereoselective recognition thermodynamics and kinetics residence time morphine enantiomers μ-opioid receptor

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Mask-Aware Hierarchical Aggregation Transformer for Occluded Person Re-identification

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IEEE Transactions on Circuits and Systems for Video technology 2025年第6期35卷 5821-5832页

作者： Zhang, Guoqing Yang, Yan Zheng, Yuhui Martin, Gaven Wang, Ruili Nanjing University of Information Science and Technology School of Computer Science Nanjing210044 China Massey University School of Mathematical and Computational Sciences Auckland0632 New Zealand Massey University Institute for Advanced Study Auckland New Zealand University of Nottingham China School of Computer Science Ningbo China

Occluded person re-identification (Re-ID) is a challenging problem due to the absence of notable discriminative features resulting from incomplete body part images and interference from occluded regions. Recently, some transformer-based methods have demonstrated excellent capabilities in resolving this problem, however these methods are not able to precisely focus on the non-occluded body parts and cannot capture fine-grained local features. To achieve these we propose a Mask-Aware Hierarchical Aggregation TrAnsforMer (MAHATMA) method to enhance occluded person Re-ID. Specifically, we propose a Mask Information Embedding (MIE) module, which directs the model to focus on non-occluded body parts by incorporating the mask semantic information of a human body. Furthermore, to effectively capture fine-grained local features, we propose a Hierarchical Feature Aggregation (HFA) module that mines more exploitable high-quality detail information by aggregating hierarchical image patch representations. To further alleviate the feature loss problem, we propose a Diverse Feature Completion (DFC) module, which is able to complete global features through multi-path feature integration. Extensive experimental evaluations demonstrate that our method exhibits superior performance in dealing with occluded and holistic person datasets. © 1991-2012 IEEE.

关键词： Reamers

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Polaron interfacial entropy as a route to high thermoelectric performance in DAE-doped PEDOT:PSS films

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National science Review 2024年第3期11卷 259-270页

作者： Jiajia Zhang Caichao Ye Genwang Wei Liang Guo Yuhang Cai Zhi Li Xinzhi Wu Fangyi Sun Qikai Li Yupeng Wang Huan Li Yuchen Li Shuaihua Wang Wei Xu Xuefeng Guo Wenqing Zhang Weishu Liu Department of Materials Science and Engineering Southern University of Science and Technology Academy for Advanced Interdisciplinary Studies and Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Department of Mechanical and Energy Engineering Southern University of Science and Technology Beijing National Laboratory for Molecular Sciences Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences College of Chemistry and Molecular Engineering National Biomedical Imaging Centre Peking University Guangdong Provincial Key Laboratory of Functional Oxide Materials and Devices Southern University of Science and Technology

Enhancing the thermoelectric transport properties of conductive polymer materials has been a long-term challenge, in spite of the success seen with molecular doping strategies. However, the strong coupling between the thermopower and the electrical conductivity limits thermoelectric performance. Here, we use polaron interfacial occupied entropy engineering to break through this intercoupling for a PEDOT:PSS(poly（3,4-ethylenedioxythiophene）-poly（4-styrenesulfonate）) thin film by using photochromic diarylethene（DAE） dopants coupled with UV-light modulation. With a 10-fold enhancement of the thermopower from 13.5 μV K-1to 135.4 μV K-1and almost unchanged electrical conductivity, the DAE-doped PEDOT:PSS thin film achieved an extremely high power factor of 521.28 μW m-1K-2from an original value of 6.78 μW m-1K-2. The thermopower was positively correlated with the UV-light intensity but decreased with increasing temperature, indicating resonant coupling between the planar closed DAE molecule and PEDOT. Both the experiments and theoretical calculations consistently confirmed the formation of an interface state due to this resonant coupling. Interfacial entropy engineering of polarons could play a critical role in enhancing the thermoelectric performance of the organic film.

关键词： thermoelectric PEDOT: PSS interfacial occupied entropy resonant coupling UV-light modulation

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