检索结果-内蒙古大学图书馆

arXiv 2024年

作者： Lyu, Jun Qin, Chen Wang, Shuo Wang, Fanwen Li, Yan Wang, Zi Guo, Kunyuan Ouyang, Cheng Tänzer, Michael Liu, Meng Sun, Longyu Sun, Mengting Li, Qin Shi, Zhang Hua, Sha Li, Hao Chen, Zhensen Zhang, Zhenlin Xin, Bingyu Metaxas, Dimitris N. Yiasemis, George Teuwen, Jonas Zhang, Liping Chen, Weitian Pang, Yanwei Liu, Xiaohan Razumov, Artem Dylov, Dmitry V. Dou, Quan Yan, Kang Xue, Yuyang Du, Yuning Dietlmeier, Julia Garcia-Cabrera, Carles Hemidi, Ziad Al-Haj Vogt, Nora Xu, Ziqiang Zhang, Yajing Chu, Ying-Hua Chen, Weibo Bai, Wenjia Zhuang, Xiahai Qin, Jing Wu, Lianmin Yang, Guang Qu, Xiaobo Wang, He Wang, Chengyan Psychiatry Neuroimaging Laboratory Brigham and Women’s Hospital Harvard Medical School 399 Revolution Drive BostonMA02215 United States Department of Electrical and Electronic Engineering & I-X Imperial College London United Kingdom Digital Medical Research Center School of Basic Medical Sciences Fudan University Shanghai China Department of Bioengineering & I-X Imperial College London LondonW12 7SL United Kingdom Cardiovascular Magnetic Resonance Unit Royal Brompton Hospital Guy’s and St Thomas’ NHS Foundation Trust LondonSW3 6NP United Kingdom Department of Radiology Ruijin Hospital Shanghai Jiao Tong University School of Medicine Shanghai China Department of Electronic Science Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance National Institute for Data Science in Health and Medicine Institute of Artificial Intelligence Xiamen University Xiamen361102 China Department of Computing Department of Brain Sciences Imperial College London LondonSW7 2AZ United Kingdom Human Phenome Institute Fudan University 825 Zhangheng Road Pudong New District Shanghai201203 China Department of Radiology Zhongshan Hospital Fudan University Shanghai China Department of Cardiovascular Medicine Ruijin Hospital Lu Wan Branch Shanghai Jiao Tong University School of Medicine Shanghai China Institute of Science and Technology for Brain-Inspired Intelligence Fudan University Shanghai200433 China Department of Computer Science Rutgers University PiscatawayNJ08854 United States AI for Oncology Netherlands Cancer Institute Plesmanlaan 121 Amsterdam1066 CX Netherlands Department of Imaging and Interventional Radiology The Chinese University of Hong Kong Hong Kong TJK-BIIT Lab School of Electrical and Information Engineering Tianjin University Tianjin300072 China Skolkovo Institute Of Science And Technology Center for Artificial Intelligence Technology 30/1 Bolshoy blvd. Moscow121205 Russia Department of Biomedical Engineering University of Virginia

Cardiac magnetic resonance imaging (MRI) provides detailed and quantitative evaluation of the heart’s structure, function, and tissue characteristics with high-resolution spatial-temporal imaging. However, its slow imaging speed and motion artifacts are notable limitations. Undersampling reconstruction, especially data-driven algorithms, has emerged as a promising solution to accelerate scans and enhance imaging performance using highly under-sampled data. Nevertheless, the scarcity of publicly available cardiac k-space datasets and evaluation platform hinder the development of data-driven reconstruction algorithms. To address this issue, we organized the Cardiac MRI Reconstruction Challenge (CMRxRecon) in 2023, in collaboration with the 26th International Conference on Medical Image Computing and Computer-Assisted Intervention (MICCAI). CMRxRecon presented an extensive k-space dataset comprising cine and mapping raw data, accompanied by detailed annotations of cardiac anatomical structures. With overwhelming participation, the challenge attracted more than 285 teams and over 600 participants. Among them, 22 teams successfully submitted Docker containers for the testing phase, with 7 teams submitted for both cine and mapping tasks. All teams use deep learning based approaches, indicating that deep learning has predominately become a promising solution for the problem. The first-place winner of both tasks utilizes the E2E-VarNet architecture as backbones. In contrast, U-Net is still the most popular backbone for both multi-coil and single-coil reconstructions. This paper provides a comprehensive overview of the challenge design, presents a summary of the submitted results, reviews the employed methods, and offers an in-depth discussion that aims to inspire future advancements in cardiac MRI reconstruction models. The summary emphasizes the effective strategies observed in Cardiac MRI reconstruction, including backbone architecture, loss function, pre-processing techn

关键词： Mapping

来源：评论

学校读者我要写书评

暂无评论

learning with Group Noise

arXiv

引用

arXiv 2021年

作者： Wang, Qizhou Yao, Jiangchao Gong, Chen Liu, Tongliang Gong, Mingming Yang, Hongxia Han, Bo Department of Computer Science Hong Kong Baptist University Hong Kong Key Laboratory of Intelligent Perception and Systems for High-Dimensional Information of MoE School of Computer Science and Engineering Nanjing University of Science and Technology China Data Analytics and Intelligence Lab Alibaba Group China Department of Computing Hong Kong Polytechnic University Hong Kong Trustworthy Machine Learning Lab School of Computer Science University of Sydney Australia School of Mathematics and Statistics University of Melbourne Australia

Machine learning in the context of noise is a challenging but practical setting to plenty of real-world applications. Most of the previous approaches in this area focus on the pairwise relation (casual or correlational relationship) with noise, such as learning with noisy labels. However, the group noise, which is parasitic on the coarse-grained accurate relation with the fine-grained uncertainty, is also universal and has not been well investigated. The challenge under this setting is how to discover true pairwise connections concealed by the group relation with its fine-grained noise. To overcome this issue, we propose a novel Max-Matching method for learning with group noise. Specifically, it utilizes a matching mechanism to evaluate the relation confidence of each object (cf. Figure 1) w.r.t. the target, meanwhile considering the Non-IID characteristics among objects in the group. Only the most confident object is considered to learn the model, so that the fine-grained noise is mostly dropped. The performance on a range of real-world datasets in the area of several learning paradigms demonstrates the effectiveness of Max-Matching. Copyright © 2021, The Authors. All rights reserved.

关键词： Machine learning

来源：评论

学校读者我要写书评

暂无评论

Generating Synthetic Computed Tomography for Radiotherapy: SynthRAD2023 Challenge Report

arXiv

引用

arXiv 2024年

作者： Huijben, Evi M.C. Terpstra, Maarten L. Galapon, Arthur Pai, Suraj Thummerer, Adrian Koopmans, Peter Afonso, Manya van Eijnatten, Maureen Gurney-Champion, Oliver Chen, Zeli Zhang, Yiwen Zheng, Kaiyi Li, Chuanpu Pang, Haowen Ye, Chuyang Wang, Runqi Song, Tao Fan, Fuxin Qiu, Jingna Huang, Yixing Ha, Juhyung Park, Jong Sung Alain-Beaudoin, Alexandra Bériault, Silvain Yu, Pengxin Guo, Hongbin Huang, Zhanyao Li, Gengwan Zhang, Xueru Fan, Yubo Liu, Han Xin, Bowen Nicolson, Aaron Zhong, Lujia Deng, Zhiwei Müller-Franzes, Gustav Khader, Firas Li, Xia Zhang, Ye Hémon, Cédric Boussot, Valentin Zhang, Zhihao Wang, Long Bai, Lu Wang, Shaobin Mus, Derk Kooiman, Bram Sargeant, Chelsea A.H. Henderson, Edward G.A. Kondo, Satoshi Kasai, Satoshi Karimzadeh, Reza Ibragimov, Bulat Helfer, Thomas Dafflon, Jessica Chen, Zijie Wang, Enpei Perko, Zoltan Maspero, Matteo Department of Biomedical Engineering Eindhoven University of Technology Eindhoven Netherlands Radiotherapy Department University Medical Center Utrecht Utrecht Netherlands Computational Imaging Group for MR Diagnostics & Therapy University Medical Center Utrecht Utrecht Netherlands Department of Radiation Oncology University Medical Center Groningen University of Groningen Groningen Netherlands GROW School for Oncology Maastricht University Medical Centre Maastricht Netherlands Department of Radiation Oncology LMU University Hospital LMU Munich Munich Germany Department of Radiation Oncology Radboud University Medical Center Nijmegen Netherlands Wageningen University & Research Wageningen Plant Research Wageningen Netherlands Department of Radiology and Nuclear Medicine Amsterdam UMC Location University of Amsterdam Amsterdam Netherlands Cancer Center Amsterdam Imaging and Biomarkers Amsterdam Netherlands School of Biomedical Engineering Southern Medical University Guangzhou China School of Integrated Circuits and Electronics Beijing Institute of Technology Beijing China School of Biomedical Engineering ShanghaiTech University Shanghai China Fudan University Shanghai China Friedrich-Alexander-Universität Erlangen-Nürnberg Erlangen Germany Indiana University Bloomington United States Advanced Development Engineering Elekta Ltd Montreal Canada Infervision Medical Technology Co. Ltd. Beijing China Department of Biomedical Engineering Shantou University China Independent researchers Department of Computer Science Vanderbilt University Nashville United States Australian e-Health Research Centre CSIRO HerstonQLD Australia Los AngelesCA United States University Hospital Aachen Aachen Germany Center for Proton Therapy Paul Scherrer Institut Villigen Switzerland Department of Computer Science ETH Zurich Zurich Switzerland University Rennes 1 CLCC Eugène Marquis INSERM LTSI Rennes France Subtle Medical Shanghai China MedMind Technology Co.

Radiation therapy plays a crucial role in cancer treatment, necessitating precise delivery of radiation to tumors while sparing healthy tissues over multiple days. Computed tomography (CT) is integral for treatment planning, offering electron density data crucial for accurate dose calculations. However, accurately representing patient anatomy is challenging, especially in adaptive radiotherapy, where CT is not acquired daily. Magnetic resonance imaging (MRI) provides superior soft-tissue contrast. Still, it lacks electron density information, while cone beam CT (CBCT) lacks direct electron density calibration and is mainly used for patient positioning. Adopting MRI-only or CBCT-based adaptive radiotherapy eliminates the need for CT planning but presents challenges. Synthetic CT (sCT) generation techniques aim to address these challenges by using image synthesis to bridge the gap between MRI, CBCT, and CT. The SynthRAD2023 challenge was organized to compare synthetic CT generation methods using multi-center ground truth data from 1080 patients, divided into two tasks: 1) MRI-to-CT and 2) CBCT-to-CT. The evaluation included image similarity and dose-based metrics from proton and photon plans. The challenge attracted significant participation, with 617 registrations and 22/17 valid submissions for tasks 1/2. Top-performing teams achieved high structural similarity indices (≥ 0.87/0.90) and gamma pass rates for photon (≥ 98.1%/99.0%) and proton (≥ 97.3%/97.0%) plans. However, no significant correlation was found between image similarity metrics and dose accuracy, emphasizing the need for dose evaluation when assessing the clinical applicability of sCT. SynthRAD2023 facilitated the investigation and benchmarking of sCT generation techniques, providing insights for developing MRI-only and CBCT-based adaptive radiotherapy. It showcased the growing capacity of deep learning to produce high-quality sCT, reducing reliance on conventional CT for treatment planning. © 2024, CC

关键词： Radiotherapy

来源：评论

学校读者我要写书评

暂无评论

Land instability Compounds the risk of sea level rise in Alexandria, Egypt

引用

International Journal of Applied Earth Observation and Geoinformation 2025年 141卷

作者： Thomas, Rejoice Zouriq, Sara Fazli, Shahryar Fawzy, Amr Todorov, Nikolay Grisel Maharjan, Surendra Li, Wenzhao Linstead, Erik Struppa, Daniele El-Askary, Hesham Earth Systems Science and Data Solutions Lab Chapman University Orange 92866 CA United States Schmid College of Science and Technology Chapman University Orange 92866 CA United States Ministry of Water Resources and Irrigation Cairo Egypt Machine Learning and Assistive Technology Lab (MLAT) Chapman University Orange 92866 CA United States Fowler School of Engineering Chapman University Orange 92866 CA United States Department of Environmental Sciences Faculty of Science Alexandria University Moharem Bek Alexandria 21522 Egypt

The coastal region of Alexandria Governorate in Egypt holds significant strategic importance for trade while being susceptible to extreme weather events. It confronts a dual challenge of the rising sea levels and, as found in this study, land instability. While much attention has been rightly directed towards sea level rise (SLR), the stability of the land warrants equal consideration. Here, a comprehensive analysis of land stability is conducted in Alexandria by measuring Line of Sight (LOS) displacements and assessing their topographical, hydrological, and coastal impacts. Persistent Scatterer Interferometry technique is used to measure the LOS displacements in association with land cover classification and elevation data. Moreover, in the absence of a recent, openly accessible Digital Elevation Model (DEM) with satisfactory resolution, we developed a novel approach to update DEM using the Small Baseline Subset method. This approach enabled us to generate a projected DEM for the year 2040, facilitating the creation of a stream network based on this “future DEM”. Our observations revealed displacements ranging from −14.0 to 6.7 mm/year, predominantly occurring in low-lying and built-up areas, suggesting anthropogenic activities as a likely cause. The current and future stream networks show stream shifting and widening. Stream shifting indicates dynamic changes in topography and hydrological conditions, while stream widening suggests alterations in the hydrological network due to increased urban runoff or changes in the natural watershed. Furthermore, we found that sea surface temperature and SLR are projected to increase until the end of the century in the Mediterranean Sea near Alexandria. This escalation raises the likelihood of intensified tropical-like hurricane events in the region, commonly referred to as “medicanes”. The importance of this research is in offering a framework for comprehensive land stability assessments, along with demonstrating the scalabili

关键词： Digital Elevation Model Medicanes Persistent Scatterer Interferometry Sea Level Rise Sea Surface Temperature Small Baseline Subset

来源：评论

学校读者我要写书评

暂无评论

Correction: contactless radar-based heart rate Estimation in palliative care- a feasibility study and possible use in symptom management

引用

BMC palliative care 2025年第1期24卷 113页

作者： Stefan G Grießhammer Anke Malessa Hui Lu Julia Yip Julie Leuschner Florian Christgau Nils C Albrecht Marie Oesten Thanh Truc Tran Robert Richer Maria Heckel Bjoern M Eskofier Alexander Koelpin Tobias Steigleder Christoph Ostgathe Department of Palliative Medicine Universitätsklinikum Erlangen Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) Erlangen Germany. stefan.griesshammer@uk-erlangen.de. Department of Palliative Medicine Universitätsklinikum Erlangen Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) Erlangen Germany. Institute of High-Frequency Technology Hamburg University of Technology (TUHH) Hamburg Germany. Chair of Electronics and Sensor Systems Brandenburg University of Technology Cottbus-Senftenberg Cottbus Germany. Machine Learning and Data Analytics Lab Friedrich-Alexander- Universität Erlangen-Nürnberg (FAU) Erlangen Germany.

来源：评论

学校读者我要写书评

暂无评论

NTIRE 2022 Challenge on Stereo Image Super-Resolution: Methods and Results

arXiv

引用

arXiv 2022年

作者： Guo, Yulan Wang, Longguang Wang, Yingqian Li, Juncheng Gu, Shuhang Timofte, Radu Chen, Liangyu Chu, Xiaojie Yu, Wenqing Jin, Kai Wei, Zeqiang Guo, Sha Yang, Angulia Zhou, Xiuzhuang Guo, Guodong Xiao, Huaxin Yan, Shen Liu, Yuxiang Cai, Hanxiao Dai, Bin Peng, Feiyue Cao, Pu Nie, Yang Yang, Lu Song, Qing Hu, Xiaotao Xu, Jun Xu, Mai Jing, Junpeng Deng, Xin Xing, Qunliang Qiao, Minglang Guan, Zhenyu Guo, Wenlong Peng, Chenxu Chen, Zan Chen, Junyang Li, Hao Chen, Junbin Li, Weijie Yang, Zhijing Li, Gen Li, Aijin Sun, Lei Zhang, Dafeng Liu, Shizhuo Zhang, Jiangtao Qu, Yanyun Yang, Hao-Hsiang Huang, Zhi-Kai Chen, Wei-Ting Chang, Hua-En Kuo, Sy-Yen Liang, Qiaohui Lin, Jianxin Wang, Yijun Yin, Lianying Zhang, Rongju Zhao, Wei Xiao, Peng Xu, Rongjian Zhang, Zhilu Zuo, Wangmeng Guo, Hansheng Gao, Guangwei Zeng, Tieyong Kim, Joohyeok Kim, HyeonA Park, Eunpil Sim, Jae-Young Pi, Huicheng Zhang, Shunli Zhai, Jucai Zeng, Pengcheng Liu, Yang Ma, Chihao Huang, Yulin Chen, Junying National University of Defense Technology China The Chinese University of Hong Kong Hong Kong The University of Sydney Australia University of Würzburg ETH Zürich Switzerland MEGVII Technology China Peking University China Bigo Technology Pte. Ltd Singapore Smart Healthcare Innovation Lab Beijing University of Posts and Telecommunications China School of Artificial Intelligence Beijing University of Posts and Telecommunications China Head of Institute of Deep Learning Baidu Research College of Systems Engineering National University of Defense Technology China College of Liberal Arts and Sciences National University of Defense Technology China Pattern Recognition and Intelligent Vision Lab Beijing University of Posts and Telecommunications China College of Computer Science Nankai University Tianjin China School of Statistics and Data Science Nankai University Tianjin Singapore Beihang University China Zhejiang University of Technology China Guangdong University of Technology China Tencent OVBU SRC-B Xiamen University China Department of Electrical Engineering National Taiwan University Taiwan Graduate Institute of Electronics Engineering National Taiwan University Taiwan College of Computer Science and Electronic Engineering Hunan University China Harbin Institude of Technology China The Chinese University of Hong Kong Hong Kong Nanjing University of Posts and Telecommunications China Department of Electrical Engineering Ulsan National Institute of Science and Technology Korea Republic of Graduate School of Artificial Intelligence Ulsan National Institute of Science and Technology Korea Republic of Beijing Jiaotong University China City University of Hong Kong Hong Kong South China University of Technology China

In this paper, we summarize the 1st NTIRE challenge on stereo image super-resolution (restoration of rich details in a pair of low-resolution stereo images) with a focus on new solutions and results. This challenge has 1 track aiming at the stereo image super-resolution problem under a standard bicubic degradation. In total, 238 participants were successfully registered, and 21 teams competed in the final testing phase. Among those participants, 20 teams successfully submitted results with PSNR (RGB) scores better than the baseline. This challenge establishes a new benchmark for stereo image SR. Copyright © 2022, The Authors. All rights reserved.

关键词： Stereo image processing

来源：评论

学校读者我要写书评

暂无评论

A graph transformer-based foundation model for brain functional connectivity network

引用

Pattern Recognition 2026年 169卷

作者： Yulong Wang Vince D Calhoun Godfrey D Pearlson Peter Kochunov Theo G.M. van Erp Yuhui Du School of Computer and Information Technology Shanxi University Taiyuan PR China Tri-Institutional Center for Translational Research in Neuroimaging and Data Science Georgia State University Georgia Institute of Technology Emory University Atlanta GA USA Departments of Psychiatry and Neurobiology Yale University New Haven CT USA Faillace Department of Psychiatry and Behavioral Sciences at McGovern Medical School The University of Texas Health Science Center Houston TX USA Department of Psychiatry and Human Behavior School of Medicine University of California Irvine Irvine CA USA Center for the Neurobiology of Learning and Memory University of California Irvine Irvine CA USA

Although foundation models have advanced many medical imaging fields, their absence in neuroimage analysis limits progress in neuroscience and clinical practice. Brain functional connectivity (FC) analysis is central to understanding brain function and widely used in neuroscience. We propose a foundation model tailored for brain functional connectivity networks (FCN). Our graph transformer model integrates node and edge embeddings to extract FCN features and adapts flexibly to classification, regression, and clustering via task-specific adapters. We validate the model on fMRI data from 10,718 scans across multiple tasks: gender classification, mental disorder classification (distinguishing schizophrenia or autism from healthy population), brain age prediction, and depressive and anxiety disorder biotyping. Compared to 14 competing methods, our model consistently outperforms them. Moreover, it facilitates biomarker discovery by identifying task-specific FC patterns. In summary, we present a novel, versatile foundation model for FCN that advances neuroimaging research through scalable and interpretable analysis.

关键词：

来源：评论

学校读者我要写书评

暂无评论

The medical algorithmic audit (vol 4, pg e384, 2022)

引用

LANCET DIGITAL HEALTH 2022年第6期4卷 E405-E405页

作者： Liu, X. Glocker, B. McCradden, M. M. Ghassemi, M. Denniston, A. K. Oakden-Rayner, L. Academic Unit of Ophthalmology Institute of Inflammation and Ageing College of Medical and Dental Sciences University of Birmingham UK Department of Ophthalmology University Hospitals Birmingham NHS Foundation Trust Birmingham UK Moorfields Eye Hospital NHS Foundation Trust London UK Health Data Research UK London UK Birmingham Health Partners Centre for Regulatory Science and Innovation University of Birmingham Birmingham UK Biomedical Image Analysis Group Department of Computing Imperial College London London UK The Hospital for Sick Children Toronto ON Canada Dalla Lana School of Public Health Toronto ON Canada Institute for Medical Engineering and Science and Department of Electrical Engineering and Computer Science Massachusetts Institute of Technology Cambridge MA USA National Institute of Health Research Biomedical Research Centre for Ophthalmology Moorfields Hospital London NHS Foundation Trust London UK University College London Institute of Ophthalmology London UK Australian Institute for Machine Learning University of Adelaide Adelaide SA Australia

SummaryArtificial intelligence systems for health care, like any other medical device, have the potential to fail. However, specific qualities of artificial intelligence systems, such as the tendency to learn spurious correlates in training data, poor generalisability to new deployment settings, and a paucity of reliable explainability mechanisms, mean they can yield unpredictable errors that might be entirely missed without proactive investigation. We propose a medical algorithmic audit framework that guides the auditor through a process of considering potential algorithmic errors in the context of a clinical task, mapping the components that might contribute to the occurrence of errors, and anticipating their potential consequences. We suggest several approaches for testing algorithmic errors, including exploratory error analysis, subgroup testing, and adversarial testing, and provide examples from our own work and previous studies. The medical algorithmic audit is a tool that can be used to better understand the weaknesses of an artificial intelligence system and put in place mechanisms to mitigate their impact. We propose that safety monitoring and medical algorithmic auditing should be a joint responsibility between users and developers, and encourage the use of feedback mechanisms between these groups to promote learning and maintain safe deployment of artificial intelligence systems.

关键词：

来源：评论

学校读者我要写书评

暂无评论

JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods

arXiv

引用

arXiv 2023年

作者： Choudhary, Kamal Wines, Daniel Garrity, Kevin F. Williams, Maureen Tavazza, Francesca Li, Kangming Hattrick-Simpers, Jason Gupta, Vishu Romero, Aldo H. Krogel, Jaron T. Saritas, Kayahan Fuhr, Addis Ganesh, Panchapakesan Kent, Paul R.C. Yan, Keqiang Lin, Yuchao Ji, Shuiwang Blaiszik, Ben Reiser, Patrick Friederich, Pascal Agrawal, Ankit Tiwary, Pratyush Beyerle, Eric Minch, Peter Rhone, Trevor David Takeuchi, Ichiro Wexler, Robert B. Mannodi-Kanakkithodi, Arun Ertekin, Elif Mishra, Avanish Mathew, Nithin Wood, Mitchell Rohskopf, Andrew Dale Wang, Shih-Han Achenie, Luke E.K. Xin, Hongliang Biacchi, Adam J. Material Measurement Laboratory National Institute of Standards and Technology MD20899 United States Department of Materials Science and Engineering University of Toronto 27 King’s College Cir TorontoON Canada Department of Electrical and Computer Engineering Northwestern University EvanstonIL60208 United States Lewis-Sigler Institute for Integrative Genomics Princeton University PrincetonNJ08544 United States Ludwig Institute for Cancer Research Princeton University PrincetonNJ08544 United States Department of Physics and Astronomy West Virginia University MorgantownWV26506 United States Materials Science and Technology Division Oak Ridge National Laboratory Oak RidgeTN37831 United States Center for Nanophase Materials Science Oak Ridge National Laboratory Oak RidgeTN37831 United States Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak RidgeTN37831 United States Department of Computer Science and Engineering Texas A&M University College StationTX77843 United States Globus University of Chicago IL60637 United States Data Science Learning Division National Lab ArgonneIL60439 United States Institute of Nanotechnology Karlsruhe Institute of Technology Kaiserstraße 12 Karlsruhe76131 Germany Institute of Theoretical Informatics Karlsruhe Institute of Technology Kaiserstraße 12 Karlsruhe76131 Germany Department of Chemistry and Biochemistry Institute for Physical Science and Technology University of Maryland College ParkMD20742 United States Department of Physics Applied Physics and Astronomy Rensselaer Polytechnic Institute TroyNY12180 United States Department of Materials Science and Engineering University of Maryland College ParkMD20742 United States Department of Chemistry Institute of Materials Science and Engineering Washington University in St. Louis St. LouisMO63130 United States School of Materials Engineering Purdue University West LafayetteIN47907 United States Department of Mechan

Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://***/jarvis_leaderboard/ © 2023, CC BY.

关键词： Electronic structure

来源：评论

学校读者我要写书评

暂无评论

On the design space between molecular mechanics and machine learning force fields

arXiv

引用

arXiv 2024年

作者： Wang, Yuanqing Takaba, Kenichiro Chen, Michael S. Wieder, Marcus Xu, Yuzhi Zhu, Tong Zhang, John Z.H. Nagle, Arnav Yu, Kuang Wang, Xinyan Cole, Daniel J. Rackers, Joshua A. Cho, Kyunghyun Greener, Joe G. Eastman, Peter Martiniani, Stefano Tuckerman, Mark E. Simons Center for Computational Physical Chemistry Department of Chemistry New York University New YorkNY10003 United States Center for Data Science New York University New YorkNY10004 United States Courant Institute of Mathematical Sciences New York University New YorkNY10003 United States Asahi Kasei Pharma Corporation 632-1 Mifuku Shizuoka Izunokuni410-2321 Japan Open Molecular Software Foundation DavisCA95616 United States NYU-ECNU Center for Computational Chemistry Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning NYU Shanghai Shanghai200062 China Faculty of Synthetic Biology Shenzhen University of Advanced Technology Shenzhen518055 China University of Washington SeattleWA98195 United States Institute of Materials Research Tsinghua Shenzhen International Graduate School Tsinghua Univ. Shenzhen518055 China DP Technology Beijing100089 China School of Natural and Environmental Sciences Newcastle University Newcastle upon TyneNE1 7RU United Kingdom Prescient Design Genentech New YorkNY10004 United States Medical Research Council Laboratory of Molecular Biology CambridgeCB2 0QH United Kingdom Department of Chemistry Stanford University StanfordCA94305 United States Center for Soft Matter Research Department of Physics New York University New YorkNY10003 United States

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent dreams of biophysicists—a dream, nevertheless, not to be fulfilled any time soon. Machine learning force fields (MLFFs) represent a meaningful endeavor towards this direction, where differentiable neural functions are parametrized to fit ab initio energies, and furthermore forces through automatic differentiation. We argue that, as of now, the utility of the MLFF models is no longer bottlenecked by accuracy but primarily by their speed (as well as stability and generalizability), as many recent variants, on limited chemical spaces, have long surpassed the chemical accuracy of 1 kcal/mol—the empirical threshold beyond which realistic chemical predictions are possible—though still magnitudes slower than MM. Hoping to kindle explorations and designs of faster, albeit perhaps slightly less accurate MLFFs, in this review, we focus our attention on the design space (the speed-accuracy tradeoff) between MM and ML force fields. After a brief review of the building blocks of force fields of either kind, we discuss the desired properties and challenges now faced by the force field development community, survey the efforts to make MM force fields more accurate and ML force fields faster, and envision what the next generation of MLFF might look like. © 2024, CC BY.

关键词： Molecular mechanics

来源：评论

学校读者我要写书评

暂无评论

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案：

请选择收藏分类：

通借通还

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：