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arXiv 2018年

作者： Liu, Jian-Guo Tang, Min Wang, Li Zhou, Zhennan Department of Mathematics Department of Physics Duke University School of Mathematics and Institute of Natural Sciences MOE-LSC Shanghai JiaoTong University Department of Mathematics Computational and Data-Enabled Science and Engineering Program State University of New York Buffalo United States Beijing International Center for Mathematical Research Peking University

In this paper, we study the tumor growth equation along with various models for the nutrient component, including the in vitro model and the in vivo model. At the cell density level, the spatial availability of the tumor density n is governed by the Darcy law via the pressure p\(n\) = nγ. For finite γ, we prove some a priori estimates of the tumor growth model, such as boundedness of the nutrient density, and non-negativity and growth estimate of the tumor density. As γ → ∞, the cell density models formally converge to Hele-Shaw flow models, which determine the free boundary dynamics of the tumor tissue in the incompressible limit. We derive several analytical solutions to the Hele-Shaw flow models, which serve as benchmark solutions to the geometric motion of tumor front propagation. Finally, we apply a conservative and positivity preserving numerical scheme to the cell density models, with numerical results verifying the link between cell density models and the free boundary dynamical *** Codes 35K55, 35B25, 76D27, 92C50 Copyright © 2018, The Authors. All rights reserved.

关键词： Tumors

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Fast sequential clustering in riemannian manifolds for dynamic and time-series-annotated multilayer networks

TechRxiv

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TechRxiv 2020年

作者： Ye, Cong Slavakis, Konstantinos Nakuci, Johan Muldoon, Sarah F. Medaglia, John NY14260 United States State University of New York at Buffalo China The Neuroscience Program UB SUNY United States The Department of Mathematics and the Computational and Data-Enabled Science and Engineering Program UB SUNY United States The Department of Psychology Drexel University PA19104 United States The Perelman School of Medicine University of Pennsylvania PA19104 United States

This work exploits Riemannian manifolds to build a sequential-clustering framework able to address a wide variety of clustering tasks in dynamic multilayer (brain) networks via the information extracted from their nodal time-series. The discussion follows a bottom-up path, starting from feature extraction from time-series and reaching up to Riemannian manifolds (feature spaces) to address clustering tasks such as state clustering, community detection (a.k.a. network-topology identification), and subnetwork-sequence tracking. Kernel autoregressive-moving-average modeling and kernel (partial) correlations serve as case studies of generating features in the Riemannian manifolds of Grassmann and positive-(semi)definite matrices, respectively. Feature point-clouds form clusters which are viewed as submanifolds according to Riemannian multi-manifold modeling. A novel sequential-clustering scheme of Riemannian features is also established: feature points are first sampled in a non-random way to reveal the underlying geometric information, and, then, a fast sequential-clustering scheme is brought forth that takes advantage of Riemannian distances and the angular information of tangent spaces. By virtue of the landmark points and the sequential processing of the Riemannian features, the computational complexity of the framework is rendered free from the length of the available time-series data. The effectiveness and computational efficiency of the proposed framework are validated by extensive numerical tests against several state-of-the-art manifold-learning and brain-network-clustering schemes on synthetic as well as real functional-magnetic-resonance-imaging (fMRI) and electroencephalogram (EEG) data. © 2020, CC BY.

关键词： Time series

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Generative models of simultaneously heavy-tailed distributions of interevent times on nodes and edges

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Physical Review E 2020年第5期102卷 052303-052303页

作者： Elohim Fonseca dos Reis Aming Li Naoki Masuda Department of Mathematics State University of New York at Buffalo Buffalo New York 14260 USA Department of Zoology University of Oxford Oxford OX1 3PS United Kingdom Department of Biochemistry University of Oxford Oxford OX1 3QU United Kingdom Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo New York 14260 USA Faculty of Science and Engineering Waseda University 169-8555 Tokyo Japan

Intervals between discrete events representing human activities, as well as other types of events, often obey heavy-tailed distributions, and their impacts on collective dynamics on networks such as contagion processes have been intensively studied. The literature supports that such heavy-tailed distributions are present for interevent times associated with both individual nodes and individual edges in networks. However, the simultaneous presence of heavy-tailed distributions of interevent times for nodes and edges is a nontrivial phenomenon, and its origin has been elusive. In the present study, we propose a generative model and its variants to explain this phenomenon. We assume that each node independently transits between a high-activity and low-activity state according to a continuous-time two-state Markov process and that, for the main model, events on an edge occur at a high rate if and only if both end nodes of the edge are in the high-activity state. In other words, two nodes interact frequently only when both nodes prefer to interact with others. The model produces distributions of interevent times for both individual nodes and edges that resemble heavy-tailed distributions across some scales. It also produces positive correlation in consecutive interevent times, which is another stylized observation for empirical data of human activity. We expect that our modeling framework provides a useful benchmark for investigating dynamics on temporal networks driven by non-Poissonian event sequences.

关键词： Network structure Social networks Stochastic networks Network Models

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Network Intrusion Detection System Using Principal Component Analysis Algorithm and Decision Tree Classifier

Network Intrusion Detection System Using Principal Component...

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International Conference on computational science and computational Intelligence (CSCI)

作者： Oyeyemi Osho Sungbum Hong Tor A. Kwembe Department of Computational Data-Enabled Science and Engineering(CDS&#x0026 E) Jackson State University Jackson MS USA Department of Electrical &#x0026 Computer Engineering and Computer Science Jackson State University Jackson MS USA Department of Mathematics &#x0026 Statistical Sciences Jackson State University Jackson MS USA

ISBN: (纸本)9781665458429

Network Intrusion Detection Systems (IDS) have become expedient for network security and ensures the safety of all connected devices. Network Intrusion Detection System (IDS) alludes to observing network data information swiftly, detecting any intrusion pattern and preventing any harmful effect of anomaly intrusion that will cost the network. To combat this issue, we present in this concept paper an IDS based on the Principal Component Analysis (PCA) and Decision Tree Classifier algorithm, a supervised machine learning model to detect intrusion in the Network.

关键词： Machine learning algorithms Costs Scientific computing Network intrusion detection Network security Classification algorithms Safety

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End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems 32

End-to-end symmetry preserving inter-atomic potential energy...

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32nd Conference on Neural Information Processing Systems, NeurIPS 2018

作者： Zhang, Linfeng Han, Jiequn Wang, Han Saidi, Wissam A. Car, Roberto Weinan, E. Program in Applied and Computational Mathematics Princeton University United States Institute of Applied Physics and Computational Mathematics China CAEP Software Center for High Performance Numerical Simulation China Department of Mechanical Engineering and Materials Science University of Pittsburgh United States Department of Chemistry Department of Physics Princeton University United States Princeton Institute for the Science and Technology of Materials Princeton University United States Department of Mathematics Princeton University United States Beijing Institute of Big Data Research China

Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develop Deep Potential - Smooth Edition (DeepPot-SE), an end-to-end machine learning-based PES model, which is able to efficiently represent the PES of a wide variety of systems with the accuracy of ab initio quantum mechanics models. By construction, DeepPot-SE is extensive and continuously differentiable, scales linearly with system size, and preserves all the natural symmetries of the system. Further, we show that DeepPot-SE describes finite and extended systems including organic molecules, metals, semiconductors, and insulators with high fidelity. © 2018 Curran Associates Inc..All rights reserved.

关键词： Potential energy

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Geospatial Intelligence for Individual Crop Detection and Anomaly Monitoring

Geospatial Intelligence for Individual Crop Detection and An...

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IEEE International Symposium on Geoscience and Remote Sensing (IGARSS)

作者： Freda Elikem Dorbu Leila Hashemi-Beni Department of Computational Data Science and Engineering North Carolina A&T State University Department of Built Environment Geomatics Program North Carolina A&T State University

Acquisition of geospatial data by UAV has been acknowledged as an effective method of attaining reliable and quick high-resolution remote sensing data for analysis and decision-making in different applications such as agriculture as it produces timely results, and it is affordable. UAVs coupled with other technological applications such as robotics, computing and deep learning facilitate the execution of precision agriculture. The execution of individual tree identification enables vivid description of the crop peak height and canopy for accurate estimation of issues related to crop growth such as biomass reduction, lodging, and stunted growth. A geospatial intelligence algorithm was developed to determine the lodging state of the crops. First, the optical imagery (RGB) was automatically annotated using maximum likelihood classification algorithm for faster acquisition of ground truth and to verify with the manually annotated image data for deep learning training. The acquired images were split for training of fine-tuned three deep learning methods including U-net, U-net++ and attention-residual Unet. The results show that each model has the tendency to learn patterns in data and predict lodged crops. Results from the analysis were validated by visual assessment of the time-series aerial images and validation data acquired from the ground truth data using k-fold cross validation approach.

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Advances of machine learning in molecular modeling and simulation

arXiv

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arXiv 2019年

作者： Haghighatlari, Mojtaba Hachmann, Johannes Department of Chemical and Biological Engineering University at Buffalo State University of New York BuffaloNY14260 United States Computational and Data-Enabled Science and Engineering Graduate Program University at Buffalo State University of New York BuffaloNY14260 United States New York State Center of Excellence in Materials Informatics BuffaloNY14203 United States

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning approach for chemical problems, we showcase areas and state-of-the-art examples of their deployment. In this context, we discuss how machine learning relates to, supports, and augments more traditional physics-based approaches in computational research. We conclude by outlining challenges and future research directions that need to be addressed in order to make machine learning a mainstream chemical engineering tool. Copyright © 2019, The Authors. All rights reserved.

关键词： Machine learning

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Generative models of simultaneously heavy-tailed distributions of inter-event times on nodes and edges

arXiv

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arXiv 2020年

作者： dos Reis, Elohim Fonseca Li, Aming Masuda, Naoki Department of Mathematics State University of New York at Buffalo BuffaloNY United States Department of Zoology University of Oxford Oxford United Kingdom Department of Biochemistry University ofOxford Oxford United Kingdom Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo BuffaloNY United States

Intervals between discrete events representing human activities, as well as other types of events, often obey heavy-tailed distributions, and their impacts on collective dynamics on networks such as contagion processes have been intensively studied. The literature supports that such heavy-tailed distributions are present for inter-event times associated with both individual nodes and individual edges in networks. However, the simultaneous presence of heavy-tailed distributions of inter-event times for nodes and edges is a non-trivial phenomenon, and its origin has been elusive. In the present study, we propose a generative model and its variants to explain this phenomenon. We assume that each node independently transits between a high-activity and low-activity state according to a continuous-time two-state Markov process and that, for the main model, events on an edge occur at a high rate if and only if both end nodes of the edge are in the high-activity state. In other words, two nodes interact frequently only when both nodes prefer to interact with others. The model produces distributions of inter-event times for both individual nodes and edges that resemble heavy-tailed distributions across some scales. It also produces positive correlation in consecutive inter-event times, which is another stylized observation for empirical data of human activity. We expect that our modeling framework provides a useful benchmark for investigating dynamics on temporal networks driven by non-Poissonian event sequences. Copyright © 2020, The Authors. All rights reserved.

关键词： Continuous time systems

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Metrics for benchmarking and uncertainty quantification: Quality, applicability, and a path to best practices for machine learning in chemistry

arXiv

引用

arXiv 2020年

作者： Vishwakarma, Gaurav Sonpal, Aditya Hachmann, Johannes Department of Chemical and Biological Engineering University at Buffalo State University of New York BuffaloNY14260 United States Computational and Data-Enabled Science and Engineering Graduate Program University at Buffalo State University of New York BuffaloNY14260 United States New York State Center of Excellence in Materials Informatics BuffaloNY14203 United States

This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metrics for the validation and benchmarking of data-derived models, and the uncertainty quantification of predictions made by them. They are often overlooked or underappreciated topics as chemists typically only have limited training in statistics. Aside from helping to assess the quality, reliability, and applicability of a given model, these metrics are also key to comparing the performance of different models and thus for developing guidelines and best practices for the successful application of machine learning in chemistry. Copyright © 2020, The Authors. All rights reserved.

关键词： Benchmarking

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Small inter-event times govern epidemic spreading on networks

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Physical Review Research 2020年第2期2卷 023163-023163页

作者： Naoki Masuda Petter Holme Department of Mathematics University at Buffalo State University of New York Buffalo New York 14260-2900 USA Computational and Data-Enabled Science and Engineering Program University at Buffalo State University of New York Buffalo New York 14260-5030 USA Tokyo Tech World Research Hub Initiative (WRHI) Institute of Innovative Research Tokyo Institute of Technology Yokohama 226-8503 Japan

Many aspects of human and animal interaction, such as the frequency of contacts of an individual, the number of interaction partners, and the time between the contacts of two individuals, are characterized by heavy-tailed distributions. These distributions affect the spreading of, e.g., infectious diseases or rumors, often because of impacts of the right tail of the distributions (i.e., the large values). In this paper we show that when it comes to inter-event time distributions, it is not the tail but the small values that control spreading dynamics. We investigate this effect both analytically and numerically for different versions of the susceptible-infected-recovered model on different types of networks.

关键词： Epidemic Epidemic evolution Epidemic growth Epidemic prevalence

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