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Ground state phases of the two-dimension electron gas with a unified variational approach

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arXiv 2024年

作者： Smith, Conor Chen, Yixiao Levy, Ryan Yang, Yubo Morales, Miguel A. Zhang, Shiwei Center for Computational Quantum Physics Flatiron Institute New YorkNY10010 United States Department of Electrical and Computer Engineering University of New Mexico AlbuquerqueNM87131 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

The two-dimensional electron gas (2DEG) is a fundamental model, which is drawing increasing interest because of recent advances in experimental and theoretical studies of 2D materials. Current understanding of the ground state of the 2DEG relies on quantum Monte Carlo calculations, based on variational comparisons of different ansatze for different phases. We use a single variational ansatz, a general backflow-type wave function using a message-passing neural quantum state architecture, for a unified description across the entire density range. The variational optimization consistently leads to lower ground-state energies than previous best results. Transition into a Wigner crystal (WC) phase occurs automatically at rs = 37±1, a density lower than currently believed. Between the liquid and WC phases, the same ansatz and variational search strongly suggest the existence of intermediate states in a broad range of densities, with enhanced short-range nematic spin correlations. Copyright © 2024, The Authors. All rights reserved.

关键词： Message passing

Particle swarm optimization with local search for height-map surface reconstruction from point clouds in reverse engineering

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Neural Computing and Applications 2024年 1-20页

作者： Gálvez, Akemi Fister, Iztok Deb, Suash Fister, Iztok Iglesias, Andrés Dept. of Applied Mathematics and Computational Sciences E.T.S.I. Caminos Canales y Puertos University of Cantabria Avda. de los Castros s/n Santander39005 Spain Faculty of Pharmaceutical Sciences Toho University 2-2-1 Miyama Funabashi274-8510 Japan Faculty of Electrical Engineering and Computer Science University of Maribor Koroska cesta 34 Maribor2000 Slovenia IT & Educational Consultant Ranchi India Distinguished Professorial Associate Decision Sciences and Modeling Program Victoria University Melbourne Australia

Surface reconstruction is a classical process in industrial engineering and manufacturing, particularly in reverse engineering, where the goal is to obtain a digital model from a physical object. For that purpose, the real object is typically scanned or digitized and the resulting point cloud is then fitted to mathematical surfaces through numerical optimization. The choice of the approximating functions is crucial for the accuracy of the process. Real-world objects such as manufactured workpieces often require complex nonlinear approximating functions, which are not well suited for standard numerical methods. In a previous paper presented at the ISMSI 2023 conference, we addressed this issue by using manually selected approximation functions via optimization through the cuckoo search algorithm with Lévy flights. Building upon that work, this paper presents an enhanced and extended method for surface reconstruction by using height-map surfaces obtained through a combination of exponential, polynomial and logarithmic functions. A feasible approach for this goal is to consider continuous bivariate distribution functions, which ensures consistent models along with good mathematical properties for the output shapes, such as smoothness and integrability. However, this approach leads to a difficult multivariate, constrained, multimodal continuous nonlinear optimization problem. To tackle this issue, we apply particle swarm optimization, a popular swarm intelligence technique for continuous optimization. The method is hybridized with a local search procedure for further improvement of the solutions and applied to a benchmark of 15 illustrative examples of point clouds fitted to different surface models. The performance of the method is analyzed through several computational experiments. The numerical and graphical results show that the method is able to recover the shape of the point clouds accurately and automatically. Furthermore, our approach outperforms other alternati

关键词： Particle swarm optimization (PSO)

Empowering Optimal Control with Machine Learning: A Perspective from Model Predictive Control

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IFAC-PapersOnLine 2022年第30期55卷 121-126页

作者： E Weinan Jiequn Han Jihao Long AI for Science Institute Beijing Center for Machine Learning Research and School of Mathematical Sciences Peking University Beijing China Center for Computational Mathematics Flatiron Institute New York 10010 USA Program of Applied and Computational Mathematics Princeton University Princeton 08544 USA

Solving complex optimal control problems have confronted computational challenges for a long time. Recent advances in machine learning have provided us with new opportunities to address these challenges. This paper takes model predictive control, a popular optimal control method, as the primary example to survey recent progress that leverages machine learning techniques to empower optimal control solvers. We also discuss some of the main challenges encountered when applying machine learning to develop more robust optimal control algorithms.

关键词： Machine Learning Optimal Control Model Predictive Control

Multilevel Particle Filters for a Class of Partially Observed Piecewise Deterministic Markov Processes

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arXiv 2023年

作者： Jasra, Ajay Kamatani, Kengo Maama, Mohamed 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 Institute of Statistical Mathematics Tokyo190-0014 Japan

In this paper we consider the filtering of a class of partially observed piecewise deterministic Markov processes (PDMPs). In particular, we assume that an ordinary differential equation (ODE) drives the deterministic element and can only be solved numerically via a time discretization. We develop, based upon the approach in [20], a new particle and multilevel particle filter (MLPF) in order to approximate the filter associated to the discretized ODE. We provide a bound on the mean square error associated to the MLPF which provides guidance on setting the simulation parameter of that algorithm and implies that significant computational gains can be obtained versus using a particle filter. Our theoretical claims are confirmed in several numerical examples. Copyright © 2023, The Authors. All rights reserved.

关键词： Ordinary differential equations

Stochastic Dynamics and Probability Analysis for a Generalized Epidemic Model with Environmental Noise

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arXiv 2024年

作者： Boukanjime, Brahim Maama, Mohamed Laboratory of Mathematical Modeling and Economic Calculations Hassan First University of Settat Morocco Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Saudi Arabia

In this paper we consider a stochastic SEIQR (susceptible-exposed-infected-quarantined-recovered) epidemic model with a generalized incidence function. Using the Lyapunov method, we establish the existence and uniqueness of a global positive solution to the model, ensuring that it remains well-defined over time. Through the application of Young’s inequality and Chebyshev’s inequality, we demonstrate the concepts of stochastic ultimate boundedness and stochastic permanence, providing insights into the long-term behavior of the epidemic dynamics under random perturbations. Furthermore, we derive conditions for stochastic extinction, which describes scenarios where the epidemic may eventually die out, and V-geometric ergodicity, which indicates the rate at which the system’s state converges to its equilibrium. Finally, we perform numerical simulations to verify our theoretical results and assess the model’s behavior under different parameters. Copyright © 2024, The Authors. All rights reserved.

关键词： Stochastic models

Viscosity Solutions of the Eikonal Equation on the Wasserstein Space∗

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arXiv 2023年

作者： Soner, H. Mete Yan, Qinxin Department of Operations Research and Financial Engineering Princeton University PrincetonNJ08540 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States

Dynamic programming equations for mean field control problems with a separable structure are Eikonal type equations on the Wasserstein space. Standard differentiation using linear derivatives yield a direct extension of the classical viscosity theory. We use Fourier representation of the Sobolev norms on the space of measures, together with the standard techniques from the finite dimensional theory to prove a comparison result among semicontinuous sub and super solutions, obtaining a unique characterization of the value *** Codes 35D40, 35Q89, 49L12, 49L25, 60G99 © 2023, CC BY-NC-ND.

关键词： Viscosity

An extendible, graph-neural-network-based approach for accurate force field development of large flexible organic molecules

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arXiv 2021年

作者： Wang, Xufei Xu, Yuanda Zheng, Han Yu, Kuang Princeton University Program of Applied and Computational Mathematics Tsinghua University

An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most correlated wavefunction (CW) methods are prohibitively expensive for large molecules. Therefore, it posts a great challenge to develop an extendible ab initio force field for large flexible organic molecules at CW level of accuracy. In this work, we face this challenge by combining the physics-driven nonbonding potential with a data-driven subgraph neural network bonding model (named sGNN). Tests on polyethylene glycol polymer chains show that our strategy is highly accurate and robust for molecules of different sizes. Therefore, we can develop the force field from small molecular fragments (with sizes easily accessible to CW methods) and safely transfer it to large polymers, thus opening a new path to the next-generation organic force fields. © 2021, CC BY.

关键词： Density functional theory

A comparative analysis of optimization and generalization properties of two-layer neural network and random feature models under gradient descent dynamics

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Science China mathematics 2020年第7期63卷 1235-1258页

作者： Weinan E Chao Ma Lei Wu Department of Mathematics Princeton UniversityPrincetonNJ 08544USA The Program in Applied and Computational Mathematics Princeton UniversityNJ 08544USA Beijing Institute of Big Data Research Beijing 100871China

A fairly comprehensive analysis is presented for the gradient descent dynamics for training two-layer neural network models in the situation when the parameters in both layers are *** initialization schemes as well as general regimes for the network width and training data size are *** the overparametrized regime,it is shown that gradient descent dynamics can achieve zero training loss exponentially fast regardless of the quality of the *** addition,it is proved that throughout the training process the functions represented by the neural network model are uniformly close to those of a kernel *** general values of the network width and training data size,sharp estimates of the generalization error are established for target functions in the appropriate reproducing kernel Hilbert space.

关键词： two-layer neural network random feature model Gram matrix generalization error

Diffusion curvature for estimating local curvature in high dimensional data 22

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Diffusion curvature for estimating local curvature in high d...

Proceedings of the 36th International Conference on Neural Information Processing Systems

作者： Dhananjay Bhaskar Kincaid MacDonald Oluwadamilola Fasina Dawson Thomas Bastian Rieck Ian Adelstein Smita Krishnaswamy Department of Genetics Yale University Department of Mathematics Yale University Applied Mathematics Program Yale University Department of Mathematics Department of Physics Yale University Institute of AI for Health Helmholtz Pioneer Campus Helmholtz Munich Department of Computer Science Department of Genetics Applied Mathematics Program Program for Computational Biology and Bioinformatics Yale University

ISBN: (纸本)9781713871088

We introduce a new intrinsic measure of local curvature on point-cloud data called diffusion curvature. Our measure uses the framework of diffusion maps, including the data diffusion operator, to structure point cloud data and define local curvature based on the laziness of a random walk starting at a point or region of the data. We show that this laziness directly relates to volume comparison results from Riemannian geometry. We then extend this scalar curvature notion to an entire quadratic form using neural network estimations based on the diffusion map of point-cloud data. We show applications of both estimations on toy data, single-cell data and on estimating local Hessian matrices of neural network loss landscapes.

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