检索结果-内蒙古大学图书馆

BPS2025 - Structural basis of potassium selectivity in kalium channelrhodopsins

Biophysical Journal 2025年第3期124卷 64a-65a页

作者： Seiya Tajima Yoon Seok Kim YoungJu Jo Peter Y. Wang Joseph M. Paggi Charu Ramakrishnan Shunki Takaramoto Takashi Nagata Masae Konno Kota Katayama Hideki Kandori Ron O. Dror Keiichi Inoue Karl Deisseroth Hideaki Kato Research Center for Advanced Science and Technology The University of Tokyo Tokyo Japan Department of Bioengineering Stanford University Stanford CA USA Department of Computer Science Stanford University Stanford CA USA Cracking the Neural Code Program Stanford University Stanford CA USA The Institute for Solid State Physics The University of Tokyo Kashiwa Japan PRESTO Japan Science and Technology Agency Kawaguchi Japan Department of Life Science and Applied Chemistry Nagoya Institute of Technology Nagoya Japan OptoBioTechnology Research Center Nagoya Institute of Technology Nagoya Japan Institute for Computational and Mathematical Engineering Stanford University Stanford CA USA Howard Hughes Medical Institute Stanford University Stanford CA USA Graduate School of Arts and Sciences The University of Tokyo Tokyo Japan

来源：评论

学校读者我要写书评

暂无评论

OnsagerNet: Learning stable and interpretable dynamics using a generalized Onsager principle

arXiv

引用

arXiv 2020年

作者： Yu, Haijun Tian, Xinyuan Weinan, E. Li, Qianxiao NCMIS LSEC Institute of Computational Mathematics and Scientific/Engineering Computing Academy of Mathematics and Systems Science Chinese Academy of Sciences Beijing100190 China School of Mathematical Sciences University of Chinese Academy of Sciences Beijing100049 China Department of Mathematics The Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Department of Mathematics National University of Singapore Singapore119077 Singapore Institute of High Performance Computing A*STAR Singapore138632 Singapore

We propose a systematic method for learning stable and physically interpretable dynamical models using sampled trajectory data from physical processes based on a generalized Onsager principle. The learned dynamics are autonomous ordinary differential equations parameterized by neural networks that retain clear physical structure information, such as free energy, diffusion, conservative motion and external forces. For high dimensional problems with a low dimensional slow manifold, an autoencoder with metric preserving regularization is introduced to find the low dimensional generalized coordinates on which we learn the generalized Onsager dynamics. Our method exhibits clear advantages over existing methods on benchmark problems for learning ordinary differential equations. We further apply this method to study Rayleigh-Bénard convection and learn Lorenz-like low dimensional autonomous reduced order models that capture both qualitative and quantitative properties of the underlying dynamics. This forms a general approach to building reduced order models for forced dissipative *** Codes 76E30, 34D20, 68T05/07, 82C35 Copyright © 2020, The Authors. All rights reserved.

关键词： Ordinary differential equations

来源：评论

学校读者我要写书评

暂无评论

DeePMD-kit v2: A software package for Deep Potential models

arXiv

引用

arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics

来源：评论

学校读者我要写书评

暂无评论

Navigating the challenges in creating complex data systems: a development philosophy

arXiv

引用

arXiv 2022年

作者： Dittmer, Sören Roberts, Michael Gilbey, Julian Biguri, Ander Preller, Jacobus Rudd, James H.F. Aston, John A.D. Schönlieb, Carola-Bibiane Selby, Ian Breger, Anna Thorpe, Matthew Weir-McCall, Jonathan R. Gkrania-Klotsas, Effrossyni Korhonen, Anna Jefferson, Emily Langs, Georg Yang, Guang Prosch, Helmut Stanczuk, Jan Tang, Jing Babar, Judith Sánchez, Lorena Escudero Teare, Philip Patel, Mishal Wassin, Marcel Holzer, Markus Walton, Nicholas Lió, Pietro Shadbahr, Tolou Sala, Evis Department of Applied Mathematics and Theoretical Physics University of Cambridge Cambridge United Kingdom Addenbrooke’s Hospital Cambridge University Hospitals NHS Trust Cambridge United Kingdom Department of Medicine University of Cambridge Cambridge United Kingdom Department of Pure Mathematics and Mathematical Statistics University of Cambridge Cambridge United Kingdom ZeTeM University of Bremen Bremen Germany Department of Radiology University of Cambridge Cambridge United Kingdom Faculty of Mathematics University of Vienna Austria Department of Mathematics University of Manchester Manchester United Kingdom Royal Papworth Hospital Cambridge Royal Papworth Hospital NHS Foundation Trust Cambridge United Kingdom Language Technology Laboratory University of Cambridge Cambridge United Kingdom Population Health and Genomics School of Medicine University of Dundee Dundee United Kingdom Department of Biomedical Imaging and Image-guided Therapy Computational Imaging Research Lab Medical University of Vienna Vienna Austria National Heart and Lung Institute Imperial College London London United Kingdom Research Program in Systems Oncology Faculty of Medicine University of Helsinki Helsinki Finland Data Science & Artificial Intelligence AstraZeneca Cambridge United Kingdom Clinical Pharmacology & Safety Sciences AstraZeneca Cambridge United Kingdom Contextflow GmbH Vienna Austria Institute of Astronomy University of Cambridge Cambridge United Kingdom Department of Computer Science and Technology University of Cambridge Cambridge United Kingdom

In this perspective, we argue that despite the democratization of powerful tools for data science and machine learning over the last decade, developing the code for a trustworthy and effective data science system (DSS) is getting harder. Perverse incentives and a lack of widespread software engineering (SE) skills are among many root causes we identify that naturally give rise to the current systemic crisis in reproducibility of DSSs. We analyze why SE and building large complex systems is, in general, hard. Based on these insights, we identify how SE addresses those difficulties and how we can apply and generalize SE methods to construct DSSs that are fit for purpose. We advocate two key development philosophies, namely that one should incrementally grow – not biphasically plan and build – DSSs, and one should always employ two types of feedback loops during development: one which tests the code’s correctness and another that evaluates the code’s efficacy. Copyright © 2022, The Authors. All rights reserved.

关键词： Software engineering

来源：评论

学校读者我要写书评

暂无评论

Author Correction: The high-dimensional space of human diseases built from diagnosis records and mapped to genetic loci

引用

Nature computational science 2023年第7期3卷 658页

作者： Gengjie Jia Yu Li Xue Zhong Kanix Wang Milton Pividori Rabab Alomairy Aniello Esposito Hatem Ltaief Chikashi Terao Masato Akiyama Koichi Matsuda David E Keyes Hae Kyung Im Takashi Gojobori Yoichiro Kamatani Michiaki Kubo Nancy J Cox James Evans Xin Gao Andrey Rzhetsky Shenzhen Branch Guangdong Laboratory of Lingnan Modern Agriculture Genome Analysis Laboratory of the Ministry of Agriculture and Rural Affairs Agricultural Genomics Institute at Shenzhen Chinese Academy of Agricultural Sciences Shenzhen China. jiagengjie@***. Computational Bioscience Research Center King Abdullah University of Science and Technology Thuwal Saudi Arabia. Computer Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia. Department of Computer Science and Engineering The Chinese University of Hong Kong Hong Kong People's Republic of China. Department of Medicine and Vanderbilt Genetics Institute Vanderbilt University Medical Center Nashville TN US. Department of Medicine Institute of Genomics and Systems Biology Committee on Genomics Genetics and Systems Biology University of Chicago Chicago IL US. Department of Operations Business Analytics and Information Systems University of Cincinnati Cincinnati OH US. Department of Systems Pharmacology and Translational Therapeutics Perelman School of Medicine University of Pennsylvania Philadelphia PA US. Extreme Computing Research Center Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia. College of Computer Science and Engineering University of Jeddah Jeddah Saudi Arabia. HPE HPC/AI EMEA Research Laboratory Bristol UK. RIKEN Center for Integrative Medical Sciences Yokohama Japan. Clinical Research Center Shizuoka General Hospital Shizuoka Japan. Department of Applied Genetics The School of Pharmaceutical Sciences University of Shizuoka Shizuoka Japan. Department of Ophthalmology Graduate School of Medical Sciences Kyushu University Fukuoka Japan. Department of Computational Biology and Medical Sciences Graduate School of Frontier Sciences The University of Tokyo Tokyo Japan. Biological and Environmenta

来源：评论

学校读者我要写书评

暂无评论

Deterministic guarantees for Burer–Monteiro factorizations of smooth semidefinite programs

arXiv

引用

arXiv 2018年

作者： Boumal, Nicolas Voroninski, Vladislav Bandeira, Afonso S. Mathematics Department Program in Applied and Computational Mathematics Princeton University Department of Mathematics Center for Data Science Courant Institute of Mathematical Sciences New York University

We consider semidefinite programs (SDPs) with equality constraints. The variable to be optimized is a positive semidefinite matrix X of size n. Following the Burer–Monteiro approach, we optimize a factor Y of size n× p instead, such that X = YY. This ensures positive semidefiniteness at no cost and can reduce the dimension of the problem if p is small, but results in a non-convex optimization problem with a quadratic cost function and quadratic equality constraints in Y. In this paper, we show that if the set of constraints on Y regularly defines a smooth manifold, then, despite non-convexity, first- and second-order necessary optimality conditions are also sufficient, provided p is large enough. For smaller values of p, we show a similar result holds for almost all (linear) cost functions. Under those conditions, a global optimum Y maps to a global optimum X = YY of the SDP. We deduce old and new consequences for SDP relaxations of the generalized eigenvector problem, the trust-region subproblem and quadratic optimization over several spheres, as well as for the Max-Cut and Orthogonal-Cut SDPs which are common relaxations in stochastic block modeling and synchronization of rotations. Copyright © 2018, The Authors. All rights reserved.

关键词： Stochastic systems

来源：评论

学校读者我要写书评

暂无评论

Classification of datasets with imputed missing values: does imputation quality matter?

arXiv

引用

arXiv 2022年

作者： Shadbahr, Tolou Roberts, Michael Stanczuk, Jan Gilbey, Julian Teare, Philip Dittmer, Sören Thorpe, Matthew Torné, Ramon Viñas Sala, Evis Lió, Pietro Patel, Mishal Rudd, James H.F. Mirtti, Tuomas Rannikko, Antti Sakari Aston, John A.D. Tang, Jing Schönlieb, Carola-Bibiane Selby, Ian Breger, Anna Weir-McCall, Jonathan R. Gkrania-Klotsas, Effrossyni Korhonen, Anna Jefferson, Emily Langs, Georg Yang, Guang Prosch, Helmut Preller, Jacobus Stanczuk, Jan Babar, Judith Sánchez, Lorena Escudero Wassin, Marcel Holzer, Markus Walton, Nicholas Research Program in Systems Oncology Faculty of Medicine University of Helsinki Helsinki Finland Department of Applied Mathematics and Theoretical Physics University of Cambridge Cambridge United Kingdom Data Science & Artificial Intelligence AstraZeneca Cambridge United Kingdom Department of Mathematics University of Manchester Manchester United Kingdom Department of Computer Science and Technology University of Cambridge Cambridge United Kingdom Department of Radiology University of Cambridge Cambridge United Kingdom Clinical Pharmacology & Safety Sciences AstraZeneca Cambridge United Kingdom Department of Medicine University of Cambridge Cambridge United Kingdom Department of Pathology University of Helsinki Helsinki University Hospital Finland iCAN-Digital Precision Cancer Medicine Flagship Helsinki Finland Department of Urology University of Helsinki Helsinki University Hospital Helsinki Finland Department of Pure Mathematics and Mathematical Statistics University of Cambridge Cambridge United Kingdom ZeTeM University of Bremen Bremen Germany Faculty of Mathematics University of Vienna Austria Royal Papworth Hospital Cambridge Royal Papworth Hospital NHS Foundation Trust Cambridge United Kingdom Addenbrooke’s Hospital Cambridge University Hospitals NHS Trust Cambridge United Kingdom Language Technology Laboratory University of Cambridge Cambridge United Kingdom Population Health and Genomics School of Medicine University of Dundee Dundee United Kingdom Department of Biomedical Imaging and Image-guided Therapy Computational Imaging Research Lab Medical University of Vienna Vienna Austria National Heart and Lung Institute Imperial College London London United Kingdom Contextflow GmbH Vienna Austria Institute of Astronomy University of Cambridge Cambridge United Kingdom

Classifying samples in incomplete datasets is a common aim for machine learning practitioners, but is non-trivial. Missing data is found in most real-world datasets and these missing values are typically imputed using established methods, followed by classification of the now complete, imputed, samples. The focus of the machine learning researcher is then to optimise the downstream classification performance. In this study, we highlight that it is imperative to consider the quality of the imputation. We demonstrate how the commonly used measures for assessing quality are flawed and propose a new class of discrepancy scores which focus on how well the method recreates the overall distribution of the data. To conclude, we highlight the compromised interpretability of classifier models trained using poorly imputed data. All code and data used in this paper are also released publicly at [inserted upon publication]. © 2022, CC BY.

关键词： Classification (of information)

来源：评论

学校读者我要写书评

暂无评论

Adaptive coupling of a deep neural network potential to a classical force field

arXiv

引用

arXiv 2018年

作者： Zhang, Linfeng Wang, Han Weinan, E. Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Center for Data Science and Beijing International Center for Mathematical Research Peking University China Beijing Institute of Big Data Research Beijing100871 China

An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is decomposed into three types of regions. The first type captures the important phenomena in the system and requires high accuracy, for which we use the Deep Potential Molecular Dynamics (DeePMD) model in this work. The DeePMD model is trained to accurately reproduce the statistical properties of the ab initio molecular dynamics. The second type does not require high accuracy and a classical force field is used to describe it in an efficient way. The third type is used for a smooth transition between the first and the second types of regions. By using a force interpolation scheme and imposing a thermodynamics force in the transition region, we make the DeePMD region embedded in the AMM simulated system as if it were embedded in a system that is fully described by the accurate potential. A representative example of the liquid water system is used to show the feasibility and promise of this method. Copyright © 2018, The Authors. All rights reserved.

关键词： Deep neural networks

来源：评论

学校读者我要写书评

暂无评论

Benchmark problems for transcranial ultrasound simulation: Intercomparison of compressional wave models

arXiv

引用

arXiv 2022年

作者： Aubry, Jean-Francois Bates, Oscar Boehm, Christian Pauly, Kim Butts Christensen, Douglas Cueto, Carlos Gélat, Pierre Guasch, Lluis Jaros, Jiri Jing, Yun Jones, Rebecca Li, Ningrui Marty, Patrick Montanaro, Hazael Neufeld, Esra Pichardo, Samuel Pinton, Gianmarco Pulkkinen, Aki Stanziola, Antonio Thielscher, Axel Treeby, Bradley Van't Wout, Elwin Physics for Medicine Paris INSERM U1273 ESPCI Paris PSL University CNRS UMR 8063 France Department of Bioengineering Imperial College London Exhibition Road LondonSW7 2AZ United Kingdom Institute of Geophysics ETH Zürich Sonneggstrasse 5 Zürich8092 Switzerland Department of Radiology Stanford University StanfordCA United States Department of Biomedical Engineering Department of Electrical and Computer Engineering University of Utah United States Department of Surgical Biotechnology Division of Surgery and Interventional Science University College London LondonNW3 2PF United Kingdom Earth Science and Engineering Department Imperial College London London United Kingdom Centre of Excellence IT4Innovations Faculty of Information Technology Brno University of Technology Bozetechova 2 Brno612 00 Czech Republic Graduate Program in Acoustics The Pennsylvania State University University Park PA16802 United States Joint Department of Biomedical Engineering University of North Carolina at Chapel Hill North Carolina State University NC United States Department of Electrical Engineering Stanford University StanfordCA United States Zurich Switzerland Laboratory for Acoustics / Noise control Empa Swiss Federal Laboratories for Materials Science and Technology Dubendorf Switzerland Zurich Switzerland Radiology and Clinical Neurosciences Departments Cumming School of Medicine University of Calgary Canada Department of Applied Physics University of Eastern Finland Kuopio70211 Finland Department of Medical Physics and Biomedical Engineering University College London Gower Street LondonWC1E 6BT United Kingdom Technical University of Denmark Denmark Danish Research Center for Magnetic Resonance Copenhagen University Hospital Hvidovre Denmark Institute for Mathematical and Computational Engineering School of Engineering and Faculty of Mathematics Pontificia Universidad Catolica de Chile Santiago Chile

computational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to correct for skull distortions. To allow intercomparison between the different modeling tools and techniques used by the community, an international working group was convened to formulate a set of numerical benchmarks. Here, these benchmarks are presented, along with intercomparison results. Nine different benchmarks of increasing geometric complexity are defined. These include a single-layer planar bone immersed in water, a multi-layer bone, and a whole skull. Two transducer configurations are considered (a focused bowl and a plane piston), giving a total of 18 permutations of the benchmarks. Eleven different modeling tools are used to compute the benchmark results. The models span a wide range of numerical techniques, including the finite-difference time-domain method, angular-spectrum method, pseudospectral method, boundary-element method, and spectral-element method. Good agreement is found between the models, particularly for the position, size, and magnitude of the acoustic focus within the skull. When comparing results for each model with every other model in a cross comparison, the median values for each benchmark for the difference in focal pressure and position are less than 10% and 1 mm, respectively. The benchmark definitions, model results, and intercomparison codes are freely available to facilitate further comparisons. Copyright © 2022, The Authors. All rights reserved.

关键词： Bone

来源：评论

学校读者我要写书评

暂无评论

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

引用

Physical Review Letters 2018年第14期120卷 143001-143001页

作者： Linfeng Zhang Jiequn Han Han Wang Roberto Car Weinan E Department of Mathematics and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA and Center for Data Science Beijing International Center for Mathematical Research Peking University Beijing Institute of Big Data Research Beijing 100871 People’s Republic of China

We introduce a scheme for molecular simulations, the deep potential molecular dynamics (DPMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data. The neural network model preserves all the natural symmetries in the problem. It is first-principles based in the sense that there are no ad hoc components aside from the network model. We show that the proposed scheme provides an efficient and accurate protocol in a variety of systems, including bulk materials and molecules. In all these cases, DPMD gives results that are essentially indistinguishable from the original data, at a cost that scales linearly with system size.

关键词： Classical statistical mechanics Density functional theory First-principles calculations Interatomic & molecular potentials Learning Neuronal networks Potential energy surfaces Solid-state chemistry Thermal properties Van der Waals interaction Molecular dynamics

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：