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Artificial Intelligence Chemistry 2024年第2期2卷

作者： Muhamad Akrom Supriadi Rustad Hermawan Kresno Dipojono Ryo Maezono Study Program in Informatics Engineering Faculty of Computer Science Universitas Dian Nuswantoro Semarang 50131 Indonesia Research Center for Materials Informatics Faculty of Computer Science Universitas Dian Nuswantoro Semarang 50131 Indonesia Quantum and Nano Technologies Research Group Faculty of Industrial Technology Institut Teknologi Bandung Bandung 40132 Indonesia School of Information Science Japan Advanced Institute of Science and Technology Ishikawa 923-1292 Japan

In this investigation, a quantitative structure-property relationship (QSPR) model coupled with a quantum neural network (QNN) was used to explore the corrosion inhibition efficiency (CIE) of quinoxaline compounds. Integrating quantum chemical properties (QCP) features reduced computational burden by strategically reducing the features from 11 to 4 while maintaining prediction accuracy. QNN models outperform traditional methods like artificial neural networks (ANN) and multilayer perceptron neural networks (MLPNN), with a coefficient of determination (R 2 ) value of 0.987, coupled with diminished root mean square error (RMSE), mean absolute error (MAE), and mean absolute deviation (MAD) values of 0.97, 0.92, and 1.10, respectively. Predictions for six newly synthesized quinoxaline derivatives: quinoxaline-6-carboxylic acid (Q1) , methyl quinoxaline-6-carboxylate (Q2) , (2 E ,3 E )-2,3-dihydrazono-1,2,3,4-tetrahydroquinoxaline (Q3) , (2 E ,3 E ) 2,3-dihydrazono-6-methyl-1,2,3,4-tetrahydroquinoxaline (Q4) , ( E )-3-(4-methoxyethyl)-7-methylquinoxalin-2(1 H)-one (Q5) , and 2-(4-methoxyphenyl)-7-methylthieno[3,2- b ] quinoxaline (Q6) , show remarkable CIE values of 95.12, 96.72, 91.02, 92.43, 89.58, and 93.63 %, respectively. This breakthrough technique simplifies testing and production procedures for new anti-corrosion materials.

关键词： Quantum neural network QSPR Corrosion inhibition Quinoxaline

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A pretrained transformer model for decoding individual glucose dynamics from continuous glucose monitoring data

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National science Review 2025年第5期 362-381页

作者： Yurun Lu Dan Liu Zhongming Liang Rui Liu Pei Chen Yitong Liu Jiachen Li Zhanying Feng Lei M.Li Bin Sheng Weiping Jia Luonan Chen Huating Li Yong Wang Center for Excellence in Mathematical Sciences National Center for Mathematics and Interdisciplinary Sciences Hua Loo-Keng Center for Mathematical Sciences Key Laboratory of Management Decision and Information System Academy of Mathematics and Systems ScienceChinese Academy of Sciences School of Mathematics University of Chinese Academy of SciencesChinese Academy of Sciences Department of Endocrinology and Metabolism Shanghai Sixth People's Hospital Affiliated to Shanghai Jiao Tong University School of MedicineShanghai Diabetes InstituteShanghai Clinical Center for Diabetes Shanghai Key Laboratory of Diabetes Mellitus Key Laboratory of Systems Health Science of Zhejiang Province School of Life ScienceHangzhou Institute for Advanced StudyUniversity of Chinese Academy of Sciences BGI-Research School of Mathematics South China University of Technology Department of Statistics Department of Biomedical Data Science Bio-X ProgramStanford University Department of Computer Science and Engineering Shanghai Jiao Tong University State Key Laboratory of Cell Biology Center for Excellence in Molecular Cell Science Shanghai Institute of Biochemistry and Cell Biology Chinese Academy of Sciences Guangdong Institute of Intelligence Science and Technology Pazhou Laboratory (Huangpu)

Continuous glucose monitoring(CGM) technology has grown rapidly to track real-time blood glucose levels and trends with improved sensor accuracy. The ease of use and wide availability of CGM will facilitate safe and effective decision making for diabetes management. Here, we developed an attention-based deep learning model, CGMformer, pretrained on a well-controlled and diverse corpus of CGM data to represent individual's intrinsic metabolic state and enable clinical applications. During pretraining, CGMformer encodes glucose dynamics including glucose level, fluctuation, hyperglycemia, and hypoglycemia into latent space with self-supervised learning. It shows generalizability in imputing glucose value across five external datasets with different populations and metabolic states(MAE = 3.7 mg/d L). We then fine-tuned CGMformer towards a diverse panel of downstream tasks in the screening of diabetes and its complications using task-specific data, which demonstrated a consistently boosted predictive accuracy over direct fine-tuning on a single task(AUROC = 0.914 for type 2 diabetes(T2D) screening and 0.741 for complication screening). By learning an intrinsic representation of an individual's glucose dynamics,CGMformer classifies non-diabetic individuals into six clusters with elevated T2D risks, and identifies a specific cluster with lean body-shape but high risk of glucose metabolism disorders, which is overlooked by traditional glucose measurements. Furthermore, CGMformer achieves high accuracy in predicting an individual's postprandial glucose response with dietary modelling(Pearson correlation coefficient = 0.763)and helps personalized dietary recommendations. Overall, CGMformer pretrains a transformer neural network architecture to learn an intrinsic representation by borrowing information from a large amount of daily glucose profiles, and demonstrates predictive capabilities fine-tuned towards a broad range of downstream applications, holding promise for the ear

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Galaxy clusters at z ∼ 1 imaged by ALMA with the Sunyaev–Zel’dovich effect

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Publications of the Astronomical Society of Japan 2023年第2期75卷 311-337页

作者： Kitayama, Tetsu Ueda, Shutaro Okabe, Nobuhiro Akahori, Takuya Hilton, Matt Hughes, John P. Ichinohe, Yuto Kohno, Kotaro Komatsu, Eiichiro Lin, Yen-Ting Miyatake, Hironao Oguri, Masamune Sifón, Cristóbal Takakuwa, Shigehisa Takizawa, Motokazu Tsutsumi, Takahiro van Marrewijk, Joshiwa Wollack, Edward J. Department of Physics Toho University 2-2-1 Miyama Chiba Funabashi274-8510 Japan No. 1 Section 4 Roosevelt Road Taipei10617 Taiwan Institute of Astronomy National Tsing Hua University Hsinchu30013 Taiwan Department of Physics Hiroshima University 1-3-1 Kagamiyama Higashi-Hiroshima Hiroshima739-8526 Japan Astrophysical Science Center Hiroshima University 1-3-1 Kagamiyama Higashi-Hiroshima Hiroshima739-8526 Japan Core Research for Energetic Universe Department of Physics Hiroshima University 1-3-1 Kagamiyama Higashi-Hiroshima Hiroshima739-8526 Japan Physics Program Graduate School of Advanced Science and Engineering Hiroshima University 1-3-1 Kagamiyama Higashi-Hiroshima Hiroshima739-8526 Japan Mizusawa VLBI observatory National Astronomical Observatory of Japan 2-21-1 Osawa Mitaka Tokyo181-8588 Japan Operation Division SKA Observatory Jodrell Bank Lower Withington MacclesfieldSK11 9DL United Kingdom Astrophysics Research Centre University of KwaZulu-Natal Westville Campus Durban4041 South Africa School of Mathematics Statistics & Computer Science University of KwaZulu-Natal Westville Campus Durban4041 South Africa Wits Centre for Astrophysics School of Physics University of the Witwatersrand Private Bag 3 Johannesburg2050 South Africa Department of Physics and Astronomy Rutgers The State University of New Jersey PiscatawayNJ08854-8019 United States Department of Physics Rikkyo University 3-34-1 Nishi-Ikebukuro Toshima-ku Tokyo171-8501 Japan Institute of Astronomy School of Science The University of Tokyo 2-21-1 Osawa Mitaka Tokyo181-0015 Japan Research Center for the Early Universe School of Science The University of Tokyo 7-3-1 Hongo Bunkyo Tokyo113-0033 Japan Max-Planck-Institut für Astrophysik Karl-Schwarzschild Str. 1 GarchingD-85741 Germany The University of Tokyo Institutes for Advanced Study The University of Tokyo 5-1-5 Kashiwanoha Chiba Kashiwa277-8583 Japan Nagoya University Furo-cho Chikusa-

We present high angular resolution measurements of the thermal Sunyaev–Zel’dovich effect (SZE) toward two galaxy clusters, RCS J2319+0038 at z = 0.9 and HSC J0947−0119 at z = 1.1, by the Atacama Large Millimeter/submillimeter Array (ALMA) in Band 3. They are supplemented with available Chandra X-ray data, optical data taken by Hyper Suprime-Cam on Subaru, and millimeter-wave SZE data from the Atacama Cosmology Telescope. Taking into account departures from spherical symmetry, we have reconstructed non-parametrically the inner pressure profile of two clusters as well as electron temperature and density profiles for RCS J2319+0038. This is one of the first such measurements for an individual cluster at z 0.9. We find that the inner pressure profile of both clusters is much shallower than that of local cool-core clusters. Our results consistently suggest that RCS J2319+0038 hosts a weak cool core, where radiative cooling is less significant than in local cool cores. On the other hand, HSC J0947−0119 exhibits an even shallower pressure profile than RCS J2319+0038 and is more likely to be a non-cool-core cluster. The SZE centroid position is offset by more than 140 h−170 kpc from the peaks of galaxy distribution in HSC J0947−0119, suggesting a stronger influence of mergers in this cluster. We conclude that these distant clusters are at a very early stage of developing the cool cores typically found in clusters at lower redshifts. © The Author(s) 2023. Published by Oxford University Press on behalf of the Astronomical Society of Japan.

关键词： Millimeter waves

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Current Progress and Challenges in Large-scale 3D Mitochondria Instance Segmentation

TechRxiv

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TechRxiv 2023年

作者： Franco-Barranco, Daniel Lin, Zudi Jang, Won-Dong Wang, Xueying Shen, Qijia Yin, Wenjie Fan, Yutian Li, Mingxing Chen, Chang Xiong, Zhiwei Xin, Rui Liu, Hao Chen, Huai Li, Zhili Zhao, Jie Chen, Xuejin Pape, Constantin Conrad, Ryan De Folter, Jozefus Nightingale, Luke Jones, Martin L. Liu, Yanling Ziaei, Dorsa Huschauer, Stephan Arganda-Carreras, Ignacio Pfister, Hanspeter Wei, Donglai The Department of Computer Science and Artificial Intelligence University of the Basque Country Donostia-San Sebastian Spain San Sebastian Spain Ikerbasque Basque Foundation for Science Bilbao Spain Biofisika Institute CSIC UPV/EHU Bilbao Spain Harvard University All-ston MA United States The Department of Molecular and Cellular Biology Harvard University CambridgeMA United States The Wellcome Centre for Integrative Neuroimaging FMRIB Nuffield Department of Clinical Neurosciences University of Oxford Oxford United Kingdom University of Science and Technology of China Anhui China The Institute of Image Processing and Pattern Recognition Department of Automation Shanghai Jiao Tong University Shanghai China The National Engineering Laboratory for Brain-inspired Intelligence Technology and Application University of Science and Technology of China Anhui China The Georg-August University Goettingen Germany The Center for Molecular Microscopy Center for Cancer Research National Cancer Institute National Institutes of Health Bethesda United States The Cancer Research Technology Program Frederick National Laboratory for Cancer Research Frederick United States The Francis Crick Institute London United Kingdom The Advanced Biomedical Computational Science Group Frederick National Laboratory for Cancer Research FrederickMD United States The Computer Science Department Boston College Chestnut Hill MA United States

In this paper, we present the results of the MitoEM challenge on mitochondria 3D instance segmentation from electron microscopy images, organized in conjunction with the IEEE-ISBI 2021 conference. Our benchmark dataset consists of two large-scale 3D volumes, one from human and one from rat cortex tissue, which are 3,600 times larger than previously used datasets. At the time of paper submission, 257 participants had registered for the challenge, 14 teams had submitted their results, and six teams participated in the challenge workshop. Here, we present eight top-performing approaches from the challenge participants, along with our own baseline strategies. Posterior to the challenge, annotation errors in the ground truth were corrected without altering the final ranking. Additionally, we present a retrospective evaluation of the scoring system which revealed that (1) the challenge metric was permissive with the false positive predictions and (2) the size-based grouping of instances did not correctly categorize mitochondria of interest. Thus, we propose a new scoring system that better reflects the correctness of the segmentation results. Although several of the top methods are compared favorably to our own baselines, substantial errors remain unsolved for mitochondria with challenging morphologies. Thus, the challenge remains open for submission and automatic evaluation, with all volumes available for download. © 2023, CC BY.

关键词： Electron microscopy

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Manipulating Fano coupling in an opto-thermoelectric field

arXiv

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arXiv 2024年

作者： Lin, Linhan Lepeshov, Sergey Krasnok, Alex Huang, Yu Jiang, Taizhi Peng, Xiaolei Korgel, Brian A. Alu, Andrea Zheng, Yuebing State Key Laboratory of Precision Measurement Technology and Instruments Department of Precision Instrument Tsinghua University Beijing100084 China Department of Electrical and Photonics Engineering DTU Electro Technical University of Denmark Building 343 Kgs. LyngbyDK-2800 Denmark Department of Electrical and Computer Engineering Florida International University MiamiFL33174 United States School of Physics and Electronics Hunan University Changsha410082 China Mc Ketta Department of Chemical Engineering The University of Texas at Austin AustinTX78712 United States Materials Science & Engineering Program Texas Materials Institute The University of Texas at Austin AustinTX78712 United States Department of Electrical and Computer Engineering The University of Texas at Austin AustinTX78712 United States Advanced Science Research Center City University of New York New YorkNY10031 United States Physics Program Graduate Center City University of New York NY10016 United States Walker Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States

Fano resonances in photonics arise from the coupling and interference between two resonant modes in structures with broken symmetry. They feature an uneven and narrow and tunable lineshape, and are ideally suited for optical spectroscopy. Many Fano resonance structures have been suggested in nanophotonics over the last ten years, but reconfigurability and tailored design remain challenging. Herein, we propose an all-optical "pick-and-place" approach aimed at assemble Fano metamolecules of various geometries and compositions in a reconfigurable manner. We study their coupling behavior by in-situ dark-field scattering spectroscopy. Driven by a light-directed opto-thermoelectric field, silicon nanoparticles with high quality-factor Mie resonances (discrete states) and low-loss BaTiO3 nanoparticles (continuum states) are assembled into all-dielectric heterodimers, where distinct Fano resonances are observed. The Fano parameter can be adjusted by changing the resonant frequency of the discrete states or the light polarization. We also show tunable coupling strength and multiple Fano resonances by altering the number of continuum states and discrete states in dielectric heterooligomers. Our work offers a general design rule for Fano resonance and an all-optical platform for controlling Fano coupling on demand. Copyright © 2024, The Authors. All rights reserved.

关键词： Light polarization

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Two-step electronic response to magnetic ordering in a van der Waals ferromagnet

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Physical Review B 2024年第4期109卷 045416-045416页

作者： Han Wu Jian-Xin Zhu Lebing Chen Matthew W. Butcher Ziqin Yue Dongsheng Yuan Yu He Ji Seop Oh Bin Gao Jianwei Huang Shan Wu Cheng Gong Yucheng Guo Sung-Kwan Mo Jonathan Denlinger Donghui Lu Makoto Hashimoto Matthew B. Stone Alexander I. Kolesnikov Songxue Chi Junichiro Kono Andriy H. Nevidomskyy Robert J. Birgeneau Pengcheng Dai Ming Yi Department of Physics and Astronomy and Rice Center for Quantum Materials Rice University Houston Texas 77005 USA Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA Center for Integrated Nanotechnologies Los Alamos National Laboratory Los Alamos New Mexico 87545 USA Department of Physics University of California at Berkeley Berkeley California 94720 USA Applied Physics Graduate Program Smalley-Curl Institute Rice University Houston Texas 77005 USA Materials Sciences Division Lawrence Berkeley National Laboratory Berkeley California 94720 USA National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan Department of Applied Physics Yale University New Haven Connecticut 06511 USA Department of Electrical and Computer Engineering and Quantum Technology Center University of Maryland College Park Maryland 20742 USA Advanced Light Source Lawrence Berkeley National Laboratory Berkeley California 94720 USA Stanford Synchrotron Radiation Lightsource SLAC National Accelerator Laboratory Menlo Park California 94025 USA Neutron Scattering Division Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA Department of Electrical and Computer Engineering Rice University Houston Texas 77005 USA Smalley-Curl Institute Rice University Houston Texas 77005 USA Department of Material Science and Nanoengineering Rice University Houston Texas 77005 USA Department of Materials Science and Engineering University of California Berkeley California 94720 USA

The two-dimensional material Cr2Ge2Te6 is a member of the class of insulating van der Waals (vdW) magnets. Here, using high resolution angle-resolved photoemission spectroscopy in a detailed temperature dependence study, we identify a clear response of the electronic structure to a dimensional crossover in the form of two distinct temperature scales marking onsets of modifications in the electronic structure. Specifically, we observe Te p-orbital-dominated bands to undergo changes at the Curie transition temperature TC while the Cr d-orbital-dominated bands begin evolving at a higher temperature scale. Combined with neutron scattering, density functional theory calculations, and Monte Carlo simulations, we find that the electronic system can be consistently understood to respond sequentially to the distinct temperatures at which in-plane and out-of-plane spin correlations exceed a characteristic length scale. Our findings reveal the sensitivity of the orbital-selective electronic structure for probing the dynamical evolution of local moment correlations in vdW insulating magnets.

关键词： Electronic structure Magnetic order Magnetic phase transitions Van der Waals systems Angle-resolved photoemission spectroscopy

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Scalable Metagrating for Efficient Ultrasonic Focusing

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Physical Review Applied 2021年第6期16卷 064014-064014页

作者： Yan Kei Chiang Li Quan Yugui Peng Shahrokh Sepehrirahnama Sebastian Oberst Andrea Alù David A. Powell School of Engineering and Information Technology University of New South Wales Canberra ACT 2610 Australia Department of Electrical and Computer Engineering The University of Texas at Austin Austin Texas 78712 USA Photonics Initiative Advanced Science Research Center City University of New York New York New York 10031 USA Centre for Audio Acoustics and Vibration University of Technology Sydney Broadway NSW 2007 Australia Physics Program Graduate Center City University of New York New York New York 10016 USA

Acoustic metalenses have been pursued over the past decades due to their pivotal role in a wide variety of applications. Recent research efforts have demonstrated that, at ultrasonic regimes, acoustic levitation can be realized with standing waves, which are created by the interference between incoming and reflected focused waves. However, the conventional gradient-metasurface approach to focus ultrasonic waves is complex, leading to poor scalability. In this work, we propose a design principle for ultrasonic metalenses, based on metagratings—arrays of discrete scatters with coarser features than gradient metasurfaces. We achieve beam focusing by locally controlling the excitation of a single diffraction order with the use of metagratings, with geometry adiabatically varying over the lens aperture. We show that our metalens can effectively focus impinging ultrasonic waves to a focal point with a full width at half maximum of 0.364 of the wavelength. The focusing performance of the metalens is demonstrated experimentally, validating our proposed approach. This metagrating approach to focusing can be adopted for different operating frequencies by scaling the size of the structure, which has coarse features suitable for high-frequency designs, with potential applications ranging from biomedical science to nondestructive testing.

关键词： Acoustic measurements Acoustic metamaterials Acoustic modeling Acoustic wave phenomena Beam optics Ultrasonics Bloch-Floquet theorem Ultrasound techniques

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Sensing fugitive hydrogen emissions

Nature Reviews Electrical Engineering

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Nature Reviews Electrical Engineering 2024年第4期1卷 210-211页

作者： Yichen Cai Kuo-Wei Huang Sudipta Chatterjee Khaled N. Salama Lain-Jong Li Chemistry Program Division of Physical Sciences and Engineering and KAUST Catalysis Center King Abdullah University of Science and Technology Thuwal Saudi Arabia Agency for Science Technology and Research Institute of Materials Research and Engineering and Institute of Sustainability for Chemicals Energy and Environment Singapore Singapore Department of Chemistry Birla Institute of Technology and Science − Pilani K.K. Birla Goa Campus Zuarinagar India Advanced Membranes and Porous Materials Center and Division of Computer Electrical and Mathematical Science and Engineering King Abdullah University of Science and Technology Thuwal Saudi Arabia Department of Mechanical Engineering University of Hong Kong Hong Kong P. R. China

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Chern-Protected Flatband Edge State in Metaphotonics

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Physical Review Letters 2025年第22期134卷 223806-223806页

作者： Jianfeng Chen Yidong Zheng Shuihua Yang Andrea Alù Zhi-Yuan Li Cheng-Wei Qiu Department of Electrical and Computer Engineering National University of Singapore Singapore Singapore School of Physics and Optoelectronics South China University of Technology Guangzhou 510640 China Physics Program Graduate Center City University of New York New York New York 10016 USA Photonics Initiative Advanced Science Research Center City University of New York New York New York 10031 USA

Two-dimensional Dirac semimetals feature flatband edge states but a zero Chern number, while Chern insulators support one-way edge states associated with a nonzero Chern number. Here, we demonstrate a two-dimensional photonic crystal combining the response of a semimetal and of a Chern insulator, termed a Chern semimetal. This photonic semimetal is characterized by a nonzero Chern number, simultaneously hosting both a flatband edge state and a one-way edge state. We experimentally realize such a photonic Chern semimetal using a gyromagnetic photonic crystal with programmable magnetic bias, tailoring its second-neighbor coupling within each sublattice. We also verify the ability to control over the light speed while preserving topological protection. Our findings open new avenues toward exploring topological phases and their applications across fermionic and bosonic systems, providing an exciting platform for nanophotonic applications and a playground for topological physics discoveries.

关键词： Nanophotonics

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Reply to “Comment on ‘Scattering Cancellation-Based Cloaking for the Maxwell-Cattaneo Heat Waves’”

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Physical Review Applied 2021年第5期15卷 058002-058002页

作者： M. Farhat S. Guenneau P.-Y. Chen A. Alù K.N. Salama Computer Electrical and Mathematical Science and Engineering (CEMSE) Division King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia UMI 2004 Abraham de Moivre-CNRS Imperial College London London SW7 2AZ United Kingdom Department of Electrical and Computer Engineering University of Illinois at Chicago Chicago Illinois 60607 USA Photonics Initiative Advanced Science Research Center City University of New York New York New York 10031 USA Physics Program Graduate Center City University of New York New York New York 10016 USA

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