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arXiv 2024年

作者： Wang, Sifan Seidman, Jacob H. Sankaran, Shyam Wang, Hanwen Pappas, George J. Perdikaris, Paris Institution for Foundation of Data Science Yale University United States Graduate Program in Applied Mathematics and Computational Science University of Pennsylvania United States Department of Mechanical Engineering and Applied Mechanics University of Pennsylvania United States Department of Electrical and Systems Engineering University of Pennsylvania United States

Operator learning, which aims to approximate maps between infinite-dimensional function spaces, is an important area in scientific machine learning with applications across various physical domains. Here we introduce the Continuous Vision Transformer (CViT), a novel neural operator architecture that leverages advances in computer vision to address challenges in learning complex physical systems. CViT combines a vision transformer encoder, a novel grid-based coordinate embedding, and a query-wise cross-attention mechanism to effectively capture multi-scale dependencies. This design allows for flexible output representations and consistent evaluation at arbitrary resolutions. We demonstrate CViT’s effectiveness across a diverse range of partial differential equation (PDE) systems, including fluid dynamics, climate modeling, and reaction-diffusion processes. Our comprehensive experiments show that CViT achieves state-of-the-art performance on multiple benchmarks, often surpassing larger foundation models, even without extensive pretraining and roll-out fine-tuning. Taken together, CViT exhibits robust handling of discontinuous solutions, multi-scale features, and intricate spatio-temporal dynamics. Our contributions can be viewed as a significant step towards adapting advanced computer vision architectures for building more flexible and accurate machine learning models in the physical sciences. All data and code are publicly available at https://***/PredictiveIntelligenceLab/cvit. © 2024, CC BY-NC-SA.

关键词： Computer vision

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Unbiased Approximations for Stationary Distributions of McKean-Vlasov SDEs

arXiv

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arXiv 2024年

作者： Awadelkarim, Elsiddig Chada, Neil K. Jasra, Ajay Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia Department of Mathematics City University of Hong Kong Hong Kong School of Data Science The Chinese University of Hong Kong Shenzhen Shenzhen China

We consider the development of unbiased estimators, to approximate the stationary distribution of Mckean-Vlasov stochastic differential equations (MVSDEs). These are an important class of processes, which frequently appear in applications such as mathematical finance, biology and opinion dynamics. Typically the stationary distribution is unknown and indeed one cannot simulate such processes exactly. As a result one commonly requires a time-discretization scheme which results in a discretization bias and a bias from not being able to simulate the associated stationary distribution. To overcome this bias, we present a new unbiased estimator taking motivation from the literature on unbiased Monte Carlo. We prove the unbiasedness of our estimator, under assumptions. In order to prove this we require developing ergodicity results of various discrete time processes, through an appropriate discretization scheme, towards the invariant measure. Numerous numerical experiments are provided, on a range of MVSDEs, to demonstrate the effectiveness of our unbiased estimator. Such examples include the Currie-Weiss model, a 3D neuroscience model and a parameter estimation problem. © 2024, CC BY-NC-SA.

关键词： Stochastic systems

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Active learning of uniformly accurate inter-atomic potentials for materials simulation

arXiv

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arXiv 2018年

作者： Zhang, Linfeng Lin, De-Ye Wang, Han Car, Roberto Weinan, E. Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China CAEP Software Center for High Performance Numerical Simulation Huayuan Road 6 Beijing100088 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Huayuan Road 6 Beijing100088 China Department of Chemistry Department of Physics Program in Applied and Computational Mathematics Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Department of Mathematics and Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Beijing Institute of Big Data Research Beijing100871 China

An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials. This procedure consists of three main components: exploration, generation of accurate reference data, and training. Application to the sample systems of Al, Mg and Al-Mg alloys demonstrates that DP-GEN can produce uniformly accurate PES models with a minimal number of reference data. Copyright © 2018, The Authors. All rights reserved.

关键词： Potential energy

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Parameter Estimation for Partially Observed McKean-Vlasov Diffusions

arXiv

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arXiv 2024年

作者： Jasra, Ajay Maama, Mohamed Tempone, Raul School of Data Science The Chinese University of Hong Kong CN Shenzhen China Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia Chair of Mathematics for Uncertainty Quantification RWTH Aachen University Aachen52062 Germany

In this article we consider likelihood-based estimation of static parameters for a class of partially observed McKean-Vlasov (POMV) diffusion process with discrete-time observations over a fixed time interval. In particular, using the framework of [5] we develop a new randomized multilevel Monte Carlo method for estimating the parameters, based upon Markovian stochastic approximation methodology. New Markov chain Monte Carlo algorithms for the POMV model are introduced facilitating the application of [5]. We prove, under assumptions, that the expectation of our estimator is biased, but with expected small and controllable bias. Our approach is implemented on several examples. Copyright © 2024, The Authors. All rights reserved.

关键词： Stochastic systems

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Gillespie algorithms for stochastic multiagent dynamics in populations and networks

arXiv

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arXiv 2021年

作者： Masuda, Naoki Vestergaard, Christian L. Department of Mathematics State University of New York at Buffalo NY United States Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo NY United States Decision and Bayesian Computation Department of Neuroscience Cnrs Umr 3571 Department of Computational Biology Cnrs Usr 3756 Institut Pasteur Paris France

Many multiagent dynamics, including various collective dynamics occurring on networks, can be modeled as a stochastic process in which the agents in the system change their state over time in interaction with each other. The Gillespie algorithms are popular algorithms that exactly simulate such stochastic multiagent dynamics when each state change is driven by a discrete event, the dynamics is defined in continuous time, and the stochastic law of event occurrence is governed by independent Poisson processes. In the first main part of this volume, we provide a tutorial on the Gillespie algorithms focusing on simulation of social multiagent dynamics occurring in populations and networks. We do not assume advanced knowledge of mathematics (or computer science or physics). We clarify why one should use the continuous-time models and the Gillespie algorithms in many cases, instead of easier-to-understand discrete-time models. In the remainder of this volume, we review recent extensions of the Gillespie algorithms aiming to add more reality to the model (i.e., non-Poissonian cases) or to speed up the simulations. © 2021, CC BY.

关键词： Stochastic systems

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Recurrence in the evolution of air transport networks

arXiv

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arXiv 2020年

作者： Sugishita, Kashin Masuda, Naoki State University of New York at Buffalo Department of Mathematics Buffalo14260-2900 United States State University of New York at Buffalo Computational and Data-Enabled Science and Engineering Program Buffalo14260-2900 United States Waseda University Faculty of Science and Engineering Tokyo169-8555 Japan

Changes in air transport networks over time may be induced by competition among carriers, changes in regulations on airline industry, and socioeconomic events such as terrorist attacks and epidemic outbreaks. Such network changes may reflect corporate strategies of each carrier. In the present study, we propose a framework for analyzing evolution patterns in temporal networks in discrete time from the viewpoint of recurrence. Recurrence implies that the network structure returns to one relatively close to that in the past. We applied the proposed methods to four major carriers in the US from 1987 to 2019. We found that the carriers were different in terms of the autocorrelation, strength of periodicity, and changes in these quantities across decades. We also found that the network structure of the individual carriers abruptly changes from time to time. Such a network change reflects changes in their operation at their hub airports rather than famous socioeconomic events that look closely related to airline industry. The proposed methods are expected to be useful for revealing, for example, evolution of airline alliances and responses to natural disasters or infectious diseases, as well as characterizing evolution of social, biological, and other networks over time. Copyright © 2020, The Authors. All rights reserved.

关键词： Competition

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Temporal Motifs for Financial Networks: A Study on Mercari, JPMC, and Venmo Platforms

arXiv

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arXiv 2023年

作者： Liu, Penghang Acharyya, Rupam Tillman, Robert E. Kimura, Shunya Masuda, Naoki Sarıyüce, Ahmet Erdem Department of Computer Science and Engineering University at Buffalo United States Amazon Web Services United States Optum Labs United States Mercari Inc. Japan Department of Mathematics University at Buffalo United States Computational and Data-Enabled Science and Engineering Program University at Buffalo United States

Understanding the dynamics of financial transactions among people is critically important for various applications such as fraud detection. One important aspect of financial transaction networks is temporality. The order and repetition of transactions can offer new insights when considered within the graph structure. Temporal motifs, defined as a set of nodes that interact with each other in a short time period, are a promising tool in this context. In this work, we study three unique temporal financial networks: transactions in Mercari, an online marketplace, payments in a synthetic network generated by J.P. Morgan Chase, and payments and friendships among Venmo users. We consider the fraud detection problem on the Mercari and J.P. Morgan Chase networks, for which the ground truth is available. We show that temporal motifs offer superior performance than a previous method that considers simple graph features. For the Venmo network, we investigate the interplay between financial and social relations on three tasks: friendship prediction, vendor identification, and analysis of temporal cycles. For friendship prediction, temporal motifs yield better results than general heuristics, such as Jaccard and Adamic-Adar measures. We are also able to identify vendors with high accuracy and observe interesting patterns in rare motifs, like temporal cycles. We believe that the analysis, datasets, and lessons from this work will be beneficial for future research on financial transaction networks. Copyright © 2023, The Authors. All rights reserved.

关键词： Finance

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Perturbation theory for evolution of cooperation on networks

arXiv

引用

arXiv 2022年

作者： Meng, Lingqi Masuda, Naoki Department of Mathematics University at Buffalo State University of New York BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program University at Buffalo State University of New York BuffaloNY14260-5030 United States

Network structure is a mechanism for promoting cooperation in social dilemma games. In the present study, we explore graph surgery, i.e., to slightly perturb the given network, towards a network that better fosters cooperation. To this end, we develop a perturbation theory to assess the change in the propensity of cooperation when we add or remove a single edge to/from the given network. Our perturbation theory is for a previously proposed random-walk-based theory that provides the threshold benefit-to-cost ratio, (b/c)∗, which is the value of the benefit-to-cost ratio in the donation game above which the cooperator is more likely to fixate than in a control case, for any finite networks. We find that (b/c)∗ decreases when we remove a single edge in a majority of cases and that our perturbation theory captures at a reasonable accuracy which edge removal makes (b/c)∗ small to facilitate cooperation. In contrast, (b/c)∗ tends to increase when we add an edge, and the perturbation theory is not good at predicting the edge addition that changes (b/c)∗ by a large amount. Our perturbation theory significantly reduces the computational complexity for calculating the outcome of graph *** Codes 91A22, 91D30 Copyright © 2022, The Authors. All rights reserved.

关键词： Surgery

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Analysis of node2vec random walks on networks

arXiv

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arXiv 2020年

Random walks have been proven to be useful for constructing various algorithms to gain information on networks. Algorithm node2vec employs biased random walks to realize embeddings of nodes into low-dimensional spaces, which can then be used for tasks such as multi-label classification and link prediction. The performance of the node2vec algorithm in these applications is considered to depend on properties of random walks that the algorithm uses. In the present study, we theoretically and numerically analyze random walks used by the node2vec. Those random walks are second-order Markov chains. We exploit the mapping of its transition rule to a transition probability matrix among directed edges to analyze the stationary probability, relaxation times in terms of the spectral gap of the transition probability matrix, and coalescence time. In particular, we show that node2vec random walk accelerates diffusion when walkers are designed to avoid both back-tracking and visiting a neighbor of the previously visited node but do not avoid them completely. Copyright © 2020, The Authors. All rights reserved.

关键词： Relaxation time

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MultiCalib4DEB: A toolbox exploiting multimodal optimisation in Dynamic Energy Budget parameters calibration

arXiv

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arXiv 2023年

作者： Robles, Juan Francisco Chica, Manuel Filgueira, Ramón Agüera, Antonio Damas, Sergio Department of Computer Science and Artificial Intelligence Andalusian Research Institute in Data Science and Computational Intelligence DaSCI University of Granada Granada18071 Spain Department of Benthic resources Norwegian Institute of Marine Research BergenNO-5817 Norway Department of Software Engineering Andalusian Research Institute in Data Science and Computational Intelligence DaSCI University of Granada Granada18071 Spain Marine Affairs Program Life Sciences Centre Dalhousie University 1459 Oxford Street HalifaxNSB3H 4R2 Canada

1. Calibration is a crucial step for the validation of computational models and a challenging task to accomplish. 2. Dynamic Energy Budget (DEB) theory has experienced an exponential rise in the number of published papers, which in large part has been made possible by the DEBtool toolbox. Multimodal evolutionary optimisation could provide DEBtool with new capabilities, particularly relevant on the provisioning of equally optimal and diverse solutions. 3. In this paper we present MultiCalib4DEB, a MATLAB toolbox directly integrated into the existing DEBtool toolbox, which uses multimodal evolutionary optimisation algorithms to find multiple global and local optimal and diverse calibration solutions for DEB models. 4. MultiCalib4DEB adds powerful calibration mechanisms, statistical analysis, and visualisation methods to the DEBtool toolbox and provides a wide range of outputs, different calibration alternatives, and specific tools to strengthen the DEBtool calibration module and to aid DEBtool users to evaluate the performance of the calibration results. © 2023, CC BY-NC-ND.

关键词： Calibration

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