检索结果-内蒙古大学图书馆

Homoharringtonine as a PHGDH inhibitor: Unraveling metabolic dependencies and developing a potent therapeutic strategy for high-risk neuroblastoma

引用

Biomedicine and Pharmacotherapy 2023年 166卷 115429-115429页

作者： Hsieh, Chiao-Hui Huang, Chen-Tsung Cheng, Yi-Sheng Hsu, Chun-Hua Hsu, Wen-Ming Chung, Yun-Hsien Liu, Yen-Lin Yang, Tsai-Shan Chien, Chia-Yu Lee, Yu-Hsuan Huang, Hsuan-Cheng Juan, Hsueh-Fen Department of Life Science National Taiwan University Taipei Taiwan Center for Computational and Systems Biology National Taiwan University Taipei Taiwan Graduate Institute of Biomedical Electronics and Bioinformatics National Taiwan University Taipei Taiwan Institute of Plant Biology National Taiwan University Taipei Taiwan Genome and Systems Biology Degree Program National Taiwan University and Academia Sinica Taipei Taiwan Department of Agricultural Chemistry National Taiwan University Taipei Taiwan Department of Surgery National Taiwan University Hospital and National Taiwan University College of Medicine Taipei Taiwan Department of Pediatrics School of Medicine College of Medicine Taipei Medical University Taipei Taiwan Institute of Biomedical Informatics National Yang Ming Chiao Tung University Taipei Taiwan Center for Advanced Computing and Imaging in Biomedicine Taipei Taiwan

Neuroblastoma, a childhood cancer affecting the sympathetic nervous system, continues to challenge the development of potent treatments due to the limited availability of druggable targets for this aggressive illness. Recent investigations have uncovered that phosphoglycerate dehydrogenase (PHGDH), an essential enzyme for de novo serine synthesis, serves as a non-oncogene dependency in high-risk neuroblastoma. In this study, we show that homoharringtonine (HHT) acts as a PHGDH inhibitor, inducing intricate alterations in cellular metabolism, and thus providing an efficient treatment for neuroblastoma. We have experimentally verified the reliance of neuroblastoma on PHGDH and employed molecular docking, thermodynamic evaluations, and X-ray crystallography techniques to determine the bond interactions between HHT and PHGDH. Administering HHT to treat neuroblastoma resulted in effective cell elimination in vitro and tumor reduction in vivo. Metabolite and functional assessments additionally disclosed that HHT treatment suppressed de novo serine synthesis, initiating intricate metabolic reconfiguration and oxidative stress in neuroblastoma. Collectively, these discoveries highlight the potential of targeting PHGDH using HHT as a potent approach for managing high-risk neuroblastoma. © 2023 The Authors

关键词： computational molecular docking Drug discovery High-risk neuroblastoma Metabolic reprogramming Molecular target therapy Phosphoglycerate dehydrogenase

来源：评论

学校读者我要写书评

暂无评论

Protein Folding as a Jamming Transition

PRX Life

引用

PRX Life 2025年第1期3卷 013018-013018页

作者： Alex T. Grigas Zhuoyi Liu Jack A. Logan Mark D. Shattuck Corey S. O'Hern Graduate Program in Computational Biology and Biomedical Informatics Yale University New Haven Connecticut 06520 USA Integrated Graduate Program in Physical and Engineering Biology Yale University New Haven Connecticut 06520 USA Department of Mechanical Engineering Yale University New Haven Connecticut 06520 USA Benjamin Levich Institute and Physics Department The City College of New York New York New York 10031 USA Department of Physics Yale University New Haven Connecticut 06520 USA Department of Applied Physics Yale University New Haven Connecticut 06520 USA

Proteins fold to a specific functional conformation with a densely packed core that controls their stability. Despite their importance, we lack a quantitative explanation for why all protein cores, regardless of their overall fold, possess the same average packing fraction 〈ϕ〉≈0.55. However, important developments in the physics of jamming in particulate systems can shed light on the packing of protein cores. Here, we extend the framework of jamming to describe core packing in collapsed polymers, as well as in all-atom models of folded proteins. First, we show in a spherical bead-spring polymer model (with and without bond-angle constraints) that as the hydrophobic interactions increase relative to thermal fluctuations, a jamming-like transition occurs when the core packing fraction exceeds ϕc with the same power-law scaling behavior for the potential energy Vr, excess contact number ΔN, and characteristic frequency of the vibrational density of states ω* versus Δϕ=ϕ−ϕc as that for jammed particulate systems. Then, we develop an all-atom model for proteins and find that, above ϕc∼0.55, protein cores undergo a jamming-like transition, but with anomalous power-law scaling for Vr, ΔN, and ω* versus Δϕ. The all-atom protein model remains close to the native protein structure during jamming and accurately refolds from partially unfolded states.

关键词：

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

PLUMED Tutorials: a collaborative, community-driven learning ecosystem

arXiv

引用

arXiv 2024年

作者： Tribello, Gareth A. Bonomi, Massimiliano Bussi, Giovanni Camilloni, Carlo Armstrong, Blake I. Arsiccio, Andrea Aureli, Simone Ballabio, Federico Bernetti, Mattia Bonati, Luigi Brookes, Samuel G.H. Faidon Brotzakis, Z. Capelli, Riccardo Ceriotti, Michele Chan, Kam-Tung Cossio, Pilar Dasetty, Siva Donadio, Davide Ensing, Bernd Ferguson, Andrew L. Fraux, Guillaume Gale, Julian D. Gervasio, Francesco Luigi Giorgino, Toni Herringer, Nicholas S.M. Hocky, Glen M. Hoff, Samuel E. Invernizzi, Michele Languin-Cattoën, Olivier Leone, Vanessa Limongelli, Vittorio Lopez-Acevedo, Olga Marinelli, Fabrizio Martinez, Pedro Febrer Masetti, Matteo Mehdi, Shams Michaelides, Angelos Murtada, Mhd Hussein Parrinello, Michele Piaggi, Pablo M. Pietropaolo, Adriana Pietrucci, Fabio Pipolo, Silvio Pritchard, Claire Raiteri, Paolo Raniolo, Stefano Rapetti, Daniele Rizzi, Valerio Rydzewski, Jakub Salvalaglio, Matteo Schran, Christoph Seal, Aniruddha Zadeh, Armin Shayesteh Silva, Tomás F.D. Spiwok, Vojtěch Stirnemann, Guillaume Sucerquia, Daniel Tiwary, Pratyush Valsson, Omar Vendruscolo, Michele Voth, Gregory A. White, Andrew D. Wu, Jiangbo Centre for Quantum Materials and Technology School of Mathematics and Physics Queen’s University Belfast United Kingdom Institut Pasteur Université Paris Cité CNRS UMR 3528 Computational Structural Biology Unit Paris France Via Bonomea 265 Trieste34136 Italy Department of Biosciences University of Milano Milano Italy School of Molecular and Life Sciences Curtin University GPO Box U1987 PerthWA6845 Australia Coriolis Pharma Fraunhoferstrasse 18b Martinsried82152 Germany School of Pharmaceutical Sciences University of Geneva Rue Michel-Servet 1 GenevaCH-1206 Switzerland Institute of Pharmaceutical Sciences of Western Switzerland University of Geneva GenevaCH-1206 Switzerland Swiss Bioinformatics Institute University of Geneva GenevaCH-1206 Switzerland Via Celoria 26 Milan20133 Italy Department of Biomolecular Sciences University of Urbino "Carlo Bo" Piazza Rinascimento 6 Urbino61029 Italy Department of Pharmacy and Biotechnology Alma Mater Studiorum University of Bologna Via Belmeloro 6 Bologna40126 Italy Atomistic Simulations Italian Institute of Technology Genova Italy Yusuf Hamied Department of Chemistry University of Cambridge CambridgeCB2 1EW United Kingdom Institute for Bioinnovation Biomedical Sciences Research Center "Alexander Fleming" Vari16672 Greece Laboratory of Computational Science and Modeling Institut des Matériaux École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Chemistry University of California Davis DavisCA95616 United States Center for Computational Mathematics Flatiron Institute New YorkNY10010 United States Center for Computational Biology Flatiron Institute New YorkNY10010 United States Pritzker School of Molecular Engineering University of Chicago ChicagoIL60637 United States AI4Science Lab Informatics Institute University of Amsterdam Science Park 904 Amsterdam1098 XH Netherlands Computational Chemistry Group Van’t Hoff Institute for Molecular Sciences Unive

In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software users presents several challenges. Common methods like direct knowledge transfer and in-person workshops are limited in reach and comprehensiveness. Furthermore, while the COVID-19 pandemic highlighted the benefits of online training, traditional online tutorials can quickly become outdated and may not cover all the software’s functionalities. To address these issues, here we introduce "PLUMED Tutorials", a collaborative model for developing, sharing, and updating online tutorials. This initiative utilizes repository management and continuous integration to ensure compatibility with software updates. Moreover, the tutorials are interconnected to form a structured learning path and are enriched with automatic annotations to provide broader context. This paper illustrates the development, features, and advantages of PLUMED Tutorials, aiming to foster an open community for creating and sharing educational resources. © 2024, CC BY.

关键词：

来源：评论

学校读者我要写书评

暂无评论

Evaluating large language model performance to support the diagnosis and management of patients with primary immune disorders

引用

Journal of Allergy and Clinical Immunology 2025年

作者： Rider, Nicholas L. Li, Yingya Chin, Aaron T. DiGiacomo, Daniel V. Dutmer, Cullen Farmer, Jocelyn R. Roberts, Kirk Savova, Guergana Ong, Mei-Sing Department of Health Systems and Implementation Science Virginia Tech Carilion School of Medicine Roanoke VA United States Section of Allergy and Immunology Department of Medicine Carilion Clinic Roanoke VA United States Computational Health Informatics Program Harvard Medical School and Boston Children's Hospital Boston Mass United States Department of Pediatrics Division of Immunology Allergy and Rheumatology University of California Los Angeles Los Angeles Calif United States Department of Pediatrics K. Hovnanian Children's Hospital Jersey Shore University Medical Center Neptune NJ United States Hackensack Meridian School of Medicine Nutley NJ United States Department of Pediatrics University of Colorado School of Medicine Denver Colo United States Section of Allergy & Immunology Children's Hospital Colorado Denver Colo United States Clinical Immunodeficiency Program of Beth Israel Lahey Health Division of Allergy and Immunology Lahey Hospital & Medical Center Burlington Mass United States Department of Medicine UMass Chan Medical School Burlington Mass United States McWilliams School of Biomedical Informatics University of Texas Health Science Center at Houston Houston Tex United States Department of Population Medicine Harvard Pilgrim Health Care Institute Harvard Medical School Boston Mass United States

Background: Generative artificial intelligence (GAI) is transforming health care in a variety of ways;however, the present utility of GAI for supporting clinicians who treat rare disease such as primary immune disorders (PIs) is not well studied. We evaluated the ability of 6 state-of-the-art large language models (LLMs) for providing clinical guidance about PIs. Objective: To quantitatively and qualitatively measure the utility of current, open-source LLMs for diagnosing and providing helpful clinical decision support about PIs. Methods: Five expert clinical immunologists each provided 5 real-world, anonymized PI case vignettes via multi-turn prompting to 6 LLMs (OpenAI GPT-4o, Llama-3.1-8B-Instruct, Llama-3.1-70B-Instruct, Mistral-7B-Instruct-v0.3, Mistral-Large-Instruct-2407, Mixtral-8x7B-Instruct-v0.1). We assessed the diagnostic accuracy of the LLMs and the quality of clinical reasoning using the Revised-IDEA (R-IDEA) score. Qualitative LLM assessment was made by immunologist narratives. Results: Performance accuracy (>88%) and R-IDEA scores (≥8) were superior for 3 models (GPT-4o, Llama-3.1-70B-Instruct, Mistral-Large-Instruct-2407), with GPT-4o achieving the highest diagnostic accuracy (96.2%). Conversely, the remaining 3 models fell below acceptable accuracy rates near 60% or lower and had poor R-IDEA scores (≤0.55), with Mistral-7B-Instruct-v0.3 attaining the worst diagnostic accuracy (42.3%). Compared with the 3 best-performing LLMs, the 3 worst-performing LLMs had a substantially lower median R-IDEA score (P < .001). Interclass correlation coefficient for R-IDEA score assignments varied substantially by LLM, ranging from good to poor agreement, and did not appear to correlate with either diagnostic accuracy or median R-IDEA score. Qualitatively, immunologists identified several themes (eg, correctness, differential diagnosis appropriateness, relative conciseness of explanations) of relevance to PIs. Conclusions: LLM can support diagnosis and management of

关键词： generative AI health care AI inborn errors of immunity large language models medical chatbot Primary immune disorders

来源：评论

学校读者我要写书评

暂无评论

Challenges and applications of artificial intelligence in infectious diseases and antimicrobial resistance

引用

npj antimicrobials and resistance 2025年第1期3卷 2页

作者： Angela Cesaro Samuel C Hoffman Payel Das Cesar de la Fuente-Nunez Machine Biology Group Department of Psychiatry and Microbiology Institute for Biomedical Informatics Institute for Translational Medicine and Therapeutics Perelman School of Medicine University of Pennsylvania Philadelphia PA USA. Department of Bioengineering and Chemical and Biomolecular Engineering School of Engineering and Applied Science University of Pennsylvania Philadelphia PA USA. Department of Chemistry School of Arts and Sciences University of Pennsylvania Philadelphia PA USA. Penn Institute for Computational Science University of Pennsylvania Philadelphia PA USA. IBM Research Thomas J. Watson Research Center Yorktown Heights New York NY USA. IBM Research Thomas J. Watson Research Center Yorktown Heights New York NY USA. daspa@***. Machine Biology Group Department of Psychiatry and Microbiology Institute for Biomedical Informatics Institute for Translational Medicine and Therapeutics Perelman School of Medicine University of Pennsylvania Philadelphia PA USA. cfuente@upenn.edu. Department of Bioengineering and Chemical and Biomolecular Engineering School of Engineering and Applied Science University of Pennsylvania Philadelphia PA USA. cfuente@upenn.edu. Department of Chemistry School of Arts and Sciences University of Pennsylvania Philadelphia PA USA. cfuente@upenn.edu. Penn Institute for Computational Science University of Pennsylvania Philadelphia PA USA. cfuente@upenn.edu.

Artificial intelligence (AI) has transformed infectious disease control, enhancing rapid diagnosis and antibiotic discovery. While conventional tests delay diagnosis, AI-driven methods like machine learning and deep learning assist in pathogen detection, resistance prediction, and drug discovery. These tools improve antibiotic stewardship and identify effective compounds such as antimicrobial peptides and small molecules. This review explores AI applications in diagnostics, therapy, and drug discovery, emphasizing both strengths and areas needing improvement.

关键词：

来源：评论

学校读者我要写书评

暂无评论

Automated Diagnosis of Cardiovascular Diseases from Cardiac Magnetic Resonance Imaging Using Deep Learning Models: A Review

arXiv

引用

arXiv 2022年

作者： Jafari, Mahboobeh Shoeibi, Afshin Khodatars, Marjane Ghassemi, Navid Moridian, Parisa Delfan, Niloufar Alizadehsani, Roohallah Khosravi, Abbas Ling, Sai Ho Zhang, Yu-Dong Wang, Shui-Hua Gorriz, Juan M. Rokny, Hamid Alinejad Acharya, U. Rajendra Internship in BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney SydneyNSW2052 Australia Data Science and Computational Intelligence Institute University of Granada Spain Department of Medical Engineering Mashhad Branch Islamic Azad University Mashhad Iran Faculty of Computer Engineering Dept. of Artificial Intelligence Engineering K. N. Toosi University of Technology Tehran Iran Deakin University VIC3217 Australia Australia School of Computing and Mathematical Sciences University of Leicester Leicester United Kingdom Department of Psychiatry University of Cambridge United Kingdom BioMedical Machine Learning Lab The Graduate School of Biomedical Engineering UNSW Sydney SydneyNSW2052 Australia UNSW Data Science Hub The University of New South Wales SydneyNSW2052 Australia Research Centre Macquarie University Sydney2109 Australia Ngee Ann Polytechnic Singapore599489 Singapore Dept. of Biomedical Informatics and Medical Engineering Asia University Taichung Taiwan Dept. of Biomedical Engineering School of Science and Technology Singapore University of Social Sciences Singapore

In recent years, cardiovascular diseases (CVDs) have become one of the leading causes of mortality globally. CVDs appear with minor symptoms and progressively get worse. The majority of people experience symptoms such as exhaustion, shortness of breath, ankle swelling, fluid retention, and other symptoms when starting CVD. Coronary artery disease (CAD), arrhythmia, cardiomyopathy, congenital heart defect (CHD), mitral regurgitation, and angina are the most common CVDs. Clinical methods such as blood tests, electrocardiography (ECG) signals, and medical imaging are the most effective methods used for the detection of CVDs. Among the diagnostic methods, cardiac magnetic resonance imaging (CMR) is increasingly used to diagnose, monitor the disease, plan treatment and predict CVDs. Coupled with all the advantages of CMR data, CVDs diagnosis is challenging for physicians due to many slices of data, low contrast, etc. To address these issues, deep learning (DL) techniques have been employed to the diagnosis of CVDs using CMR data, and much research is currently being conducted in this field. This review provides an overview of the studies performed in CVDs detection using CMR images and DL techniques. The introduction section examined CVDs types, diagnostic methods, and the most important medical imaging techniques. In the following, investigations to detect CVDs using CMR images and the most significant DL methods are presented. Another section discussed the challenges in diagnosing CVDs from CMR data. Next, the discussion section discusses the results of this review, and future work in CVDs diagnosis from CMR images and DL techniques are outlined. The most important findings of this study are presented in the conclusion section. © 2022, CC BY-NC-ND.

关键词： Electrocardiography

来源：评论

学校读者我要写书评

暂无评论

An overview of deep learning techniques for epileptic seizures detection and prediction based on neuroimaging modalities: Methods, challenges, and future works

arXiv

引用

arXiv 2021年

作者： Shoeibi, Afshin Moridian, Parisa Khodatars, Marjane Ghassemi, Navid Jafari, Mahboobeh Alizadehsani, Roohallah Kong, Yinan Gorriz, Juan Manuel Ramírez, Javier Khosravi, Abbas Nahavandi, Saeid Acharya, U. Rajendra Data Science and Computational Intelligence Institute University of Granada Spain Faculty of Engineering Science and Research Branch Islamic Azad University Tehran Iran Department of Medical Engineering Mashhad Branch Islamic Azad University Mashhad Iran Computer Engineering department Ferdowsi University of Mashhad Mashhad Iran Electrical and Computer Engineering Faculty Semnan University Semnan Iran Deakin University VIC3217 Australia School of Engineering Macquarie University Sydney2109 Australia Department of Signal Theory Networking and Communications Universidad de Granada Spain Ngee Ann Polytechnic Singapore599489 Singapore Dept. of Biomedical Informatics and Medical Engineering Asia University Taichung Taiwan Dept. of Biomedical Engineering School of Science and Technology Singapore University of Social Sciences Singapore

Epilepsy is a disorder of the brain denoted by frequent seizures. The symptoms of seizure include confusion, abnormal staring, and rapid, sudden, and uncontrollable hand movements. Epileptic seizure detection methods involve neurological exams, blood tests, neuropsychological tests, and neuroimaging modalities. Among these, neuroimaging modalities have received considerable attention from specialist physicians. One method to facilitate the accurate and fast diagnosis of epileptic seizures is to employ computer-aided diagnosis systems (CADS) based on deep learning (DL) and neuroimaging modalities. This paper has studied a comprehensive overview of DL methods employed for epileptic seizures detection and prediction using neuroimaging modalities. First, DL-based CADS for epileptic seizures detection and prediction using neuroimaging modalities are discussed. Also, descriptions of various datasets, preprocessing algorithms, and DL models which have been used for epileptic seizures detection and prediction have been included. Then, research on rehabilitation tools has been presented, which contains brain-computer interface (BCI), cloud computing, internet of things (IoT), hardware implementation of DL techniques on field-programmable gate array (FPGA), etc. In the discussion section, a comparison has been carried out between research on epileptic seizure detection and prediction. The challenges in epileptic seizures detection and prediction using neuroimaging modalities and DL models have been described. In addition, possible directions for future works in this field, specifically for solving challenges in datasets, DL, rehabilitation, and hardware models, have been proposed. The final section is dedicated to the conclusion which summarizes the significant findings of the paper. © 2021, CC BY-NC-ND.

关键词： Forecasting

来源：评论

学校读者我要写书评

暂无评论

Critical pore radius and transport properties of disordered hard- and overlapping-sphere models

引用

Physical Review E 2021年第1期104卷 014127-014127页

作者： Michael A. Klatt Robert M. Ziff Salvatore Torquato Department of Physics Princeton University Princeton New Jersey 08544 USA Institut für Theoretische Physik FAU Erlangen-Nürnberg Staudtstr. 7 91058 Erlangen Germany Center for the Study of Complex Systems and Department of Chemical Engineering University of Michigan Ann Arbor Michigan 48109 USA Department of Chemistry Princeton Institute for the Science and Technology of Materials and Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Transport properties of porous media are intimately linked to their pore-space microstructures. We quantify geometrical and topological descriptors of the pore space of certain disordered and ordered distributions of spheres, including pore-size functions and the critical pore radius δc. We focus on models of porous media derived from maximally random jammed sphere packings, overlapping spheres, equilibrium hard spheres, quantizer sphere packings, and crystalline sphere packings. For precise estimates of the percolation thresholds, we use a strict relation of the void percolation around sphere configurations to weighted bond percolation on the corresponding Voronoi networks. We use the Newman-Ziff algorithm to determine the percolation threshold using universal properties of the cluster size distribution. The critical pore radius δc is often used as the key characteristic length scale that determines the fluid permeability k. A recent study [Torquato, Adv. Wat. Resour. 140, 103565 (2020)] suggested for porous media with a well-connected pore space an alternative estimate of k based on the second moment of the pore size 〈δ2〉, which is easier to determine than δc. Here, we compare δc to the second moment of the pore size 〈δ2〉, and indeed confirm that, for all porosities and all models considered, δc2 is to a good approximation proportional to 〈δ2〉. However, unlike 〈δ2〉, the permeability estimate based on δc2 does not predict the correct ranking of k for our models. Thus, we confirm 〈δ2〉 to be a promising candidate for convenient and reliable estimates of the fluid permeability for porous media with a well-connected pore space. Moreover, we compare the fluid permeability of our models with varying degrees of order, as measured by the τ order metric. We find that (effectively) hyperuniform models tend to have lower values of k than their nonhyperuniform counterparts. Our findings could facilitate the design of porous media with desirable transport properties via targete

关键词： Geophysical networks Materials Patterns in complex systems

来源：评论

学校读者我要写书评

暂无评论

Biases in inverse Ising estimates of near-critical behavior

引用

Physical Review E 2023年第1期108卷 014109-014109页

作者： Maximilian B. Kloucek Thomas Machon Shogo Kajimura C. Patrick Royall Naoki Masuda Francesco Turci School of Physics HH Wills Physics Laboratory University of Bristol Tyndall Avenue Bristol BS8 1TL United Kingdom Bristol Centre for Functional Nanomaterials HH Wills Physics Laboratory University of Bristol Tyndall Avenue Bristol BS8 1TL United Kingdom Faculty of Information and Human Sciences Kyoto Institute of Technology Kyoto 606-8585 Japan Gulliver UMR CNRS 7083 ESPCI Paris Université PSL 75005 Paris France Department of Mathematics State University of New York at Buffalo Buffalo New York 14260-2900 USA Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo New York 14260-5030 USA

Inverse Ising inference allows pairwise interactions of complex binary systems to be reconstructed from empirical correlations. Typical estimators used for this inference, such as pseudo-likelihood maximization (PLM), are biased. Using the Sherrington-Kirkpatrick model as a benchmark, we show that these biases are large in critical regimes close to phase boundaries, and they may alter the qualitative interpretation of the inferred model. In particular, we show that the small-sample bias causes models inferred through PLM to appear closer to criticality than one would expect from the data. Data-driven methods to correct this bias are explored and applied to a functional magnetic resonance imaging data set from neuroscience. Our results indicate that additional care should be taken when attributing criticality to real-world data sets.

关键词： Critical phenomena Cortical networks Spin glasses Functional magnetic resonance imaging Ising model

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：