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Journal of the Endocrine Society 2023年第SUPPLEMENT_1期7卷

作者： Youngsook Kim Sungjae Shin Eunjung Lee Daham Kim Jin Young Kwak Department of Internal Medicine Institute of Endocrine Research Yonsei University College of Medicine Seoul Korea Republic of Department of Internal Medicine National Health Insurance Service Ilsan Hospital Gyeonggi-do Korea Republic of School of Mathematics and Computing (Computational Science and Engineering) Yonsei University Seoul Korea Republic of Department of Radiology Severance Hospital Research Institute of Radiological Science Seoul Korea Republic of

Disclosure: Y. Kim:None.S. Shin:None.E. Lee:None.D. Kim:None.J. Kwak:None.

Disclosure: Y. Kim: None. S. Shin: None. E. Lee: None. D. Kim: None. J. Kwak: None.

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DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials

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arXiv 2025年

作者： Zeng, Jinzhe Zhang, Duo Peng, Anyang Zhang, Xiangyu He, Sensen Wang, Yan Liu, Xinzijian Bi, Hangrui Li, Yifan Cai, Chun Zhang, Chengqian Du, Yiming Zhu, Jia-Xin Mo, Pinghui Huang, Zhengtao Zeng, Qiyu Shi, Shaochen Qin, Xuejian Yu, Zhaoxi Luo, Chenxing Ding, Ye Liu, Yun-Pei Shi, Ruosong Wang, Zhenyu Bore, Sigbjørn Løland Chang, Junhan Deng, Zhe Ding, Zhaohan Han, Siyuan Jiang, Wanrun Ke, Guolin Liu, Zhaoqing Lu, Denghui Muraoka, Koki Oliaei, Hananeh Singh, Anurag Kumar Que, Haohui Xu, Weihong Xu, Zhangmancang Zhuang, Yong-Bin Dai, Jiayu Giese, Timothy J. Jia, Weile Xu, Ben York, Darrin M. Zhang, Linfeng Wang, Han School of Artificial Intelligence and Data Science Unversity of Science and Technology of China Hefei China AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing China Baidu Inc. Beijing China Department of Computer Science University of Toronto TorontoON Canada Department of Chemistry Princeton University PrincetonNJ08540 United States University of Chinese Academy of Sciences Beijing100871 China State Key Laboratory of Physical Chemistry of Solid Surfaces iChEM College of Chemistry and Chemical Engineering Xiamen University Xiamen361005 China College of Integrated Circuits Hunan University Changsha410082 China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center for Smart Materials and Device Integration School of Material Science and Engineering Wuhan University of Technology Wuhan430070 China College of Science National University of Defense Technology Changsha410073 China Hunan Key Laboratory of Extreme Matter and Applications National University of Defense Technology Changsha410073 China ByteDance Research Beijing100098 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China College of Materials Science and Opto-Electronic Technology University of Chinese Academy of Sciences Beijing100049 China Key Laboratory of Theoretical and Computational Photochemistry of Ministry of Education College of Chemistry Beijing Normal University Beijing100875 China Department of Geosciences Princeton University PrincetonNJ08544 United States Department of Applied Physics and Applied Mathematics Columbia University New YorkNY10027 United States IKKEM Fujian Xiamen361005 China Graduate

In recent years, machine learning potentials (MLPs) have become indispensable tools in physics, chemistry, and materials science, driving the development of software packages for molecular dynamics (MD) simulations and related applications. These packages, typically built on specific machine learning frameworks such as TensorFlow, PyTorch, or JAX, face integration challenges when advanced applications demand communication across different frameworks. The previous TensorFlow-based implementation of DeePMD-kit exemplified these limitations. In this work, we introduce DeePMD-kit version 3, a significant update featuring a multi-backend framework that supports TensorFlow, PyTorch, JAX, and PaddlePaddle backends, and demonstrate the versatility of this architecture through the integration of other MLPs packages and of Differentiable Molecular Force Field. This architecture allows seamless backend switching with minimal modifications, enabling users and developers to integrate DeePMD-kit with other packages using different machine learning frameworks. This innovation facilitates the development of more complex and interoperable workflows, paving the way for broader applications of MLPs in scientific research. Copyright © 2025, The Authors. All rights reserved.

关键词： Molecular dynamics

An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory

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arXiv 2020年

作者： Bin, G.A.O. Guanghui, H.U. Kuang, Yang Xin, L.I.U. ICTEAM Institute UCLouvain Louvain-la-Neuve Belgium Department of Mathematics University of Macau Macao SAR China Zhuhai UM Science & Technology Research Institute Guangdong Province China Department of Mathematics National University of Singapore Singapore State Key Laboratory of Scientific and Engineering Computing Academy of Mathematics and Systems Science Chinese Academy of Sciences University of Chinese Academy of Sciences China

All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and total energy minimization problem pursue orthogonal solutions. Most existing algorithms for solving these two models invoke orthogonalization process either explicitly or implicitly in each iteration. Their efficiency suffers from this process in view of its cubic complexity and low parallel scalability in terms of the number of electrons for large scale systems. To break through this bottleneck, we propose an orthogonalization-free algorithm framework based on the total energy minimization problem. It is shown that the desired orthogonality can be gradually achieved without invoking orthogonalization in each iteration. Moreover, this framework fully consists of Basic Linear Algebra Subprograms (BLAS) operations and thus can be naturally parallelized. The global convergence of the proposed algorithm is established. We also present a precondition technique which can dramatically accelerate the convergence of the algorithm. The numerical experiments on all-electron calculations show the efficiency and high scalability of the proposed algorithm. Copyright © 2020, The Authors. All rights reserved.

关键词： Density functional theory

Adding higher-order spherical harmonics in nonspinning eccentric binary black hole merger waveform models

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Physical Review D 2025年第12期111卷 124023-124023页

作者： Tousif Islam Gaurav Khanna Scott E. Field Kavli Institute for Theoretical Physics University of California Santa Barbara Kohn Hall Lagoon Road Santa Barbara California 93106 USA Theoretical AstroPhysics Including Relativity and Cosmology California Institute of Technology Pasadena California USA Department of Physics and Center for Computational Research University of Rhode Island Kingston Rhode Island 02881 USA Department of Physics University of Massachusetts Dartmouth Massachusetts 02747 USA Center for Scientific Computing and Data Science Research University of Massachusetts Dartmouth Massachusetts 02747 USA Department of Mathematics University of Massachusetts Dartmouth Massachusetts 02747 USA

gwnrhme is a recently developed framework that seamlessly converts a multimodal (i.e., with several spherical harmonic modes) quasicircular waveform into a multimodal eccentric waveform if the quadrupolar eccentric waveform is known. Here, we employ the gwnrhme framework to combine a multimodal quasicircular numerical relativity surrogate waveform model nrhybsur3dq8 and quadrupolar nonspinning post-Newtonian eccentric waveform model eccentricimr to construct multimodal nonspinning eccentric model nrhybsur3dq8-gwnrhme. Using a total of 35 eccentric numerical relativity (NR) simulations obtained from the SXS and RIT catalogs, we demonstrate that nrhybsur3dq8-gwnrhme model predictions agree well with NR (with typical relative L2 errors of ∼0.01 for the dominant quadrupolar mode) for mass ratios 1≤q≤4 and eccentricities up to ∼0.2 measured about 10 cycles before the merger. Our frequency-domain mismatches (calculated assuming advanced LIGO design sensitivity curve) are mostly below 0.01. To demonstrate the modularity of the gwnrhme framework, we further combine eccentricimr with the bhptnrsur1dq1e4bhptnrsur1dq1e4 model and develop a nonspinning eccentric model named bhptnrsur1dq1e4-gwnrhme. Finally, we develop a different variant of these models by replacing eccentricimr with eccentrictd. Both the gwnrhme framework and associated models are available through the gwmodels package.

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PitVis-2023 Challenge: Workflow Recognition in videos of Endoscopic Pituitary Surgery

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arXiv 2024年

作者： Das, Adrito Khan, Danyal Z. Psychogyios, Dimitrios Zhang, Yitong Hanrahan, John G. Vasconcelos, Francisco Pang, You Chen, Zhen Wu, Jinlin Zou, Xiaoyang Zheng, Guoyan Qayyum, Abdul Mazher, Moona Razzak, Imran Li, Tianbin Ye, Jin He, Junjun Plotka, Szymon Kaleta, Joanna Yamlahi, Amine Jund, Antoine Godau, Patrick Kondo, Satoshi Kasai, Satoshi Hirasawa, Kousuke Rivoir, Dominik Pérez, Alejandra Rodriguez, Santiago Arbeláez, Pablo Stoyanov, Danail Marcus, Hani J. Bano, Sophia Wellcome EPSRC Centre for Interventional and Surgical Sciences University College London London United Kingdom Department of Neurosurgery National Hospital for Neurology and Neurosurgery London United Kingdom HKISI CAS China Institute of Medical Robotics School of Biomedical Engineering Shanghai Jiao Tong University Shanghai China National Heart and Lung Institute Faculty of Medicine Imperial College London United Kingdom Centre for Medical Image Computing University College London London United Kingdom University of New South Wales Sydney Australia Shanghai AI Lab Shanghai China Informatics Institute University of Amsterdam Amsterdam Netherlands Department of Biomedical Engineering and Physics Amsterdam University Medical Center University of Amsterdam Amsterdam Netherlands Sano Center for Computational Medicine Krakow Poland Heidelberg Division of Intelligent Medical Systems Germany NCT Heidelberg a partnership between DKFZ University Hospital Heidelberg Heidelberg Germany Faculty of Mathematics and Computer Science Heidelberg University Heidelberg Germany Muroran Institute of Technology Hokkaido Japan Niigata University of Health and Welfare Niigata Japan Konica Minolta Inc. Osaka Japan National Center for Tumor Diseases Dresden Germany Centre for Tactile Internet TUD Dresden Germany Universidad de los Andes Bogota Colombia DKFZ UKDD TUD Germany

The field of computer vision applied to videos of minimally invasive surgery is ever-growing. Workflow recognition pertains to the automated recognition of various aspects of a surgery: including which surgical steps are performed;and which surgical instruments are used. This information can later be used to assist clinicians when learning the surgery;during live surgery;and when writing operation notes. The Pituitary Vision (PitVis) 2023 Challenge tasks the community to step and instrument recognition in videos of endoscopic pituitary surgery. This is a unique task when compared to other minimally invasive surgeries due to the smaller working space, which limits and distorts vision;and higher frequency of instrument and step switching, which requires more precise model predictions. Participants were provided with 25-videos, with results presented at the MICCAI-2023 conference as part of the Endoscopic Vision 2023 Challenge in Vancouver, Canada, on 08-Oct-2023. There were 18-submissions from 9-teams across 6-countries, using a variety of deep learning models. A commonality between the top performing models was incorporating spatio-temporal and multi-task methods, with greater than 50% and 10% macro-F1-score improvement over purely spacial single-task models in step and instrument recognition respectively. The PitVis-2023 Challenge therefore demonstrates state-of-the-art computer vision models in minimally invasive surgery are transferable to a new dataset, with surgery specific techniques used to enhance performance, progressing the field further. Benchmark results are provided in the paper, and the dataset is publicly available at: https://***/10.5522/04/26531686. Copyright © 2024, The Authors. All rights reserved.

关键词： Endoscopy

Gradient flow based discretized kohn-sham density functional theory

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arXiv 2019年

作者： Dai, Xiaoying Wang, Qiao Zhou, Aihui 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

In this paper, we propose and analyze a gradient ow based Kohn-Sham density functional theory. First, we prove that the critical point of the gradient ow based model can be a local minimizer of the Kohn-Sham total energy. Then we apply a midpoint scheme to carry out the temporal discretization. It is shown that the critical point of the Kohn-Sham energy can be well-approximated by the scheme. In particular, based on the midpoint scheme, we design an orthogonality preserving iteration scheme to minimize the Kohn-Sham energy and show that the orthogonality preserving iteration scheme produces approximations that are orthogonal and conver- gent to a local minimizer under reasonable assumptions. Finally, we report numerical experiments that support our theory. Copyright © 2019, The Authors. All rights reserved.

关键词： Dynamical systems

Adaptive step size strategies for orthogonality constrained line search methods

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arXiv 2019年

作者： Dai, Xiaoying Zhang, Liwei Zhou, Aihui 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

In this paper, we propose an adaptive step size strategy for a class of line search methods for orthogonality constrained minimization problems, which avoids the classic backtracking procedure. We prove the convergence of the line search methods equipped with our adaptive step size strategy under some mild *** then apply the adaptive algorithm to electronic structure calculations, which show that our strategy is efficient and recommended. Copyright © 2019, The Authors. All rights reserved.

关键词： Adaptive algorithms

Position: Bayesian Deep Learning is Needed in the Age of Large-Scale AI

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arXiv 2024年

作者： Papamarkou, Theodore Skoularidou, Maria Palla, Konstantina Aitchison, Laurence Arbel, Julyan Dunson, David Filippone, Maurizio Fortuin, Vincent Hennig, Philipp Hernández-Lobato, José Miguel Hubin, Aliaksandr Immer, Alexander Karaletsos, Theofanis Khan, Mohammad Emtiyaz Kristiadi, Agustinus Li, Yingzhen Mandt, Stephan Nemeth, Christopher Osborne, Michael A. Rudner, Tim G.J. Rügamer, David Teh, Yee Whye Welling, Max Wilson, Andrew Gordon Zhang, Ruqi Department of Mathematics The University of Manchester Manchester United Kingdom Eric and Wendy Schmidt Center Broad Institute of MIT and Harvard Cambridge United States Spotify London United Kingdom Computational Neuroscience Unit University of Bristol Bristol United Kingdom Centre Inria de l'Université Grenoble Alpes Grenoble France Department of Statistical Science Duke University United States Statistics Program KAUST Saudi Arabia Helmholtz AI Munich Germany Department of Computer Science Technical University of Munich Munich Germany Munich Center for Machine Learning Munich Germany Tübingen AI Center University of Tübingen Tübingen Germany Department of Engineering University of Cambridge Cambridge United Kingdom Department of Mathematics University of Oslo Oslo Norway Bioinformatics and Applied Statistics Norwegian University of Life Sciences Ås Norway Department of Computer Science ETH Zurich Switzerland Chan Zuckerberg Initiative CA United States Center for Advanced Intelligence Project RIKEN Tokyo Japan Vector Institute Toronto Canada Department of Computing Imperial College London London United Kingdom Department of Computer Science UC Irvine Irvine United States Department of Mathematics and Statistics Lancaster University Lancaster United Kingdom Department of Engineering Science University of Oxford Oxford United Kingdom Center for Data Science New York University New York United States Department of Statistics LMU Munich Munich Germany DeepMind London United Kingdom Department of Statistics University of Oxford Oxford United Kingdom Informatics Institute University of Amsterdam Amsterdam Netherlands Courant Institute of Mathematical Sciences Center for Data Science Computer Science Department New York University New York United States Department of Computer Science Purdue University West Lafayette United States

In the current landscape of deep learning research, there is a predominant emphasis on achieving high predictive accuracy in supervised tasks involving large image and language datasets. However, a broader perspective reveals a multitude of overlooked metrics, tasks, and data types, such as uncertainty, active and continual learning, and scientific data, that demand attention. Bayesian deep learning (BDL) constitutes a promising avenue, offering advantages across these diverse settings. This paper posits that BDL can elevate the capabilities of deep learning. It revisits the strengths of BDL, acknowledges existing challenges, and highlights some exciting research avenues aimed at addressing these obstacles. Looking ahead, the discussion focuses on possible ways to combine large-scale foundation models with BDL to unlock their full potential. © 2024, CC BY-NC-ND.

关键词： Large datasets

Efficient sampling for polynomial chaos-based uncertainty quantification and sensitivity analysis using weighted approximate Fekete points

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arXiv 2020年

作者： Burk, Kyle M. Narayan, Akil Orr, Joseph A. Department of Biomedical Engineering University of Utah Utah United States Department of Anesthesiology University of Utah Utah United States Mathematics Department University of Utah Utah United States Scientific Computing and Imaging Institute University of Utah Utah United States

Performing uncertainty quantification (UQ) and sensitivity analysis (SA) is vital when developing a patient-specific physiological model because it can quantify model output uncertainty and estimate the effect of each of the model’s input parameters on the mathematical model. By providing this information, UQ and SA act as diagnostic tools to evaluate model fidelity and compare model characteristics with expert knowledge and real world observation. computational efficiency is an important part of UQ and SA methods and thus optimization is an active area of research. In this work, we investigate a new efficient sampling method for least-squares polynomial approximation, weighted approximate Fekete points (WAFP). We analyze the performance of this method by demonstrating its utility in stochastic analysis of a cardiovascular model that estimates changes in oxyhemoglobin saturation response. Polynomial chaos (PC) expansion using WAFP produced results similar to the more standard Monte Carlo in quantifying uncertainty and identifying the most influential model inputs (including input interactions) when modeling oxyhemoglobin saturation, PC expansion using WAFP was far more efficient. These findings show the usefulness of using WAFP based PC expansion to quantify uncertainty and analyze sensitivity of a oxyhemoglobin dissociation response model. Applying these techniques could help analyze the fidelity of other relevant models in preparation for clinical application. Copyright © 2020, The Authors. All rights reserved.

关键词： Uncertainty analysis

DPA-2: a large atomic model as a multi-task learner

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arXiv 2023年

作者： Zhang, Duo Liu, Xinzijian Zhang, Xiangyu Zhang, Chengqian Cai, Chun Bi, Hangrui Du, Yiming Qin, Xuejian Peng, Anyang Huang, Jiameng Li, Bowen Shan, Yifan Zeng, Jinzhe Zhang, Yuzhi Liu, Siyuan Li, Yifan Chang, Junhan Wang, Xinyan Zhou, Shuo Liu, Jianchuan Luo, Xiaoshan Wang, Zhenyu Jiang, Wanrun Wu, Jing Yang, Yudi Yang, Jiyuan Yang, Manyi Gong, Fu-Qiang Zhang, Linshuang Shi, Mengchao Dai, Fu-Zhi York, Darrin M. Liu, Shi Zhu, Tong Zhong, Zhicheng Lv, Jian Cheng, Jun Jia, Weile Chen, Mohan Ke, Guolin Weinan, E. Zhang, Linfeng Wang, Han AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing100871 China University of Chinese Academy of Sciences Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences Ningbo315201 China CAS Key Laboratory of Magnetic Materials and Devices Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology Chinese Academy of Sciences Ningbo315201 China School of Electronics Engineering and Computer Science Peking University Beijing100871 China Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development School of Chemistry and Molecular Engineering East China Normal University Shanghai200062 China Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States Department of Chemistry Princeton University PrincetonNJ08540 United States College of Chemistry and Molecular Engineering Peking University Beijing100871 China Yuanpei College Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China State Key Laboratory of Superhard Materials College of Physics Jilin University Changchun130012 China Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun130012 China International Center of Future Science Jilin University Changchun130012 China Key Laboratory for Quantum Materials of Zhejiang Province Department of Physics School of Science Westlake University Zhejiang Hangzhou310030 China Atomistic Simulations Italia

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demonstrated the capability to conduct large-scale, long-duration simulations with the accuracy of ab initio electronic structure methods. However, the model generation process remains a bottleneck for large-scale applications. We propose a shift towards a model-centric ecosystem, wherein a large atomic model (LAM), pre-trained across multiple disciplines, can be efficiently fine-tuned and distilled for various downstream tasks, thereby establishing a new framework for molecular modeling. In this study, we introduce the DPA-2 architecture as a prototype for LAMs. Pre-trained on a diverse array of chemical and materials systems using a multi-task approach, DPA-2 demonstrates superior generalization capabilities across multiple downstream tasks compared to the traditional single-task pre-training and fine-tuning methodologies. Our approach sets the stage for the development and broad application of LAMs in molecular and materials simulation research. Copyright © 2023, The Authors. All rights reserved.

关键词： Multi-task learning