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

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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

Unbiased Estimation of the Vanilla and Deterministic Ensemble Kalman–Bucy Filters

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arXiv 2022年

作者： Álvarez Ballesteros, Miguel Ángel 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 Saudi Arabia

In this article we consider the development of an unbiased estimator for the ensemble Kalman–Bucy filter (EnKBF). The EnKBF is a continuous-time filtering methodology which can be viewed as a continuous-time analogue of the famous discrete-time ensemble Kalman filter. Our unbiased estimators will be motivated from recent work [Rhee & Glynn 2010, [31]] which introduces randomization as a means to produce unbiased and finite variance estimators. The randomization enters through both the level of discretization, and through the number of samples at each level. Our estimator will be specific to linear and Gaussian settings, where we know that the EnKBF is consistent, in the particle limit N → ∞, with the KBF. We highlight this for two particular variants of the EnKBF, i.e. the deterministic and vanilla variants, and demonstrate this on a linear Ornstein–Uhlenbeck process. We compare this with the EnKBF and the multilevel (MLEnKBF), for experiments with varying dimension size. We also provide a proof of the multilevel deterministic EnKBF, which provides a guideline for some of the unbiased methods. © 2022, CC BY-NC-SA.

关键词： Continuous time systems

Berry phase and Hannay angle of an interacting boson system

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Physical Review A 2011年第4期83卷 042107-042107页

作者： S. C. Li J. Liu L. B. Fu Science and Technology Computation Physics Laboratory Institute of Applied Physics and Computational Mathematics Beijing 100088 China Graduate School China Academy of Engineering Physics Beijing 100088 China Center for Applied Physics and Technology Peking University Beijing 100084 China

In the present paper, we investigate the Berry phase and the Hannay angle of an interacting two-mode boson system and obtain their analytic expressions in explicit forms. The relation between the Berry phase and the Hannay angle is discussed. We find that, in the large-particle-number limit, the classical Hannay angle equals the particle number derivative of the quantum Berry phase except for a sign. This relationship is applicable to other many-body boson systems where the coherent-state description is available and the total particle number is conserved. The measurement of the classical Hannay angle in the many-body systems is briefly discussed as well.

关键词： GEOMETRIC quantum phases ANGLE modulation INTERACTING boson models MANY-body problem COHERENT states QUANTUM interference HARMONIC oscillators

Unbiased and Multilevel Methods for a Class of Diffusions Partially Observed via Marked Point Processes

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arXiv 2023年

作者： Alvarez, Miguel Jasra, Ajay Ruzayqat, Hamza Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955 Saudi Arabia

In this article we consider the filtering problem associated to partially observed diffusions, with observations following a marked point process. In the model, the data form a point process with observation times that have its intensity driven by a diffusion, with the associated marks also depending upon the diffusion process. We assume that one must resort to time-discretizing the diffusion process and develop particle and multilevel particle filters to recursively approximate the filter. In particular, we prove that our multilevel particle filter can achieve a mean square error (MSE) of O(∈2) (∈ > 0 and arbitrary) with a cost of O(∈-2.5) versus using a particle filter which has a cost of O(∈-3) to achieve the same MSE. We then show how this methodology can be extended to give unbiased (that is with no time-discretization error) estimators of the filter, which are proved to have finite variance and with high-probability have finite cost. Finally, we extend our methodology to the problem of online static-parameter estimation. Key words: Unbiased Methods, Multilevel Monte Carlo, Non-Linear Filtering, Point Processes, Parameter *** Codes 60G55, 60G35, 62M20, 62F30 © 2023, CC BY.

关键词： Diffusion

Regularized matrix data clustering and its application to image analysis

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arXiv 2018年

作者： Gao, Xu Shen, Weining Ombao, Hernando Department of Statistics University of California IrvineCA United States Program on Applied Mathematics & Computational Science King Abdullah University of Science and Technology Saudi Arabia

In this paper, we propose a regularized mixture probabilistic model to cluster matrix data and apply it to brain signals. The approach is able to capture the sparsity (low rank, small/zero values) of the original signals by introducing regularization terms into the likelihood function. Through a modified EM algorithm, our method achieves the optimal solution with low computational cost. Theoretical results are also provided to establish the consistency of the proposed estimators. Simulations show the advantages of the proposed method over other existing methods. We also apply the approach to two real datasets from different experiments. Promising results imply that the proposed method successfully characterizes signals with different patterns while yielding insightful scientific interpretation. Copyright © 2018, The Authors. All rights reserved.

关键词： Matrix algebra

Bayesian Parameter Inference for Partially Observed Stochastic Volterra Equations

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arXiv 2023年

作者： Jasra, Ajay Ruzayqat, Hamza Wu, Amin Applied Mathematics & Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955 Saudi Arabia

In this article we consider Bayesian parameter inference for a type of partially observed stochastic Volterra equation (SVE). SVEs are found in many areas such as physics and mathematical finance. In the latter field they can be used to represent long memory in unobserved volatility processes. In many cases of practical interest, SVEs must be time-discretized and then parameter inference is based upon the posterior associated to this time-discretized process. Based upon recent studies on time-discretization of SVEs (e.g. [24]) we use Euler-Maruyama methods for the afore-mentioned discretization. We then show how multilevel Markov chain Monte Carlo (MCMC) methods [19] can be applied in this context. In the examples we study, we give a proof that shows that the cost to achieve a 4 mean square error (MSE) of O(ϵ2), ϵ > 0, is O(ϵ− 4/2H+1 ), where H is the Hurst parameter. If one uses a single level MCMC method then the cost is O(ϵ−2(2H+3)/ 2H+1 ) to achieve the same MSE. We illustrate these results in the context of state-space and stochastic volatility models, with the latter applied to real *** Codes 62F15, 62M20, 60J10, 60J22, 65C40 © 2023, CC BY.

关键词： Mean square error

Quantum phase transition from mixed atom-molecule phase to pure molecule phase: Characteristic scaling laws and Berry-curvature signature

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Physical Review A 2011年第2期84卷 023605-023605页

作者： Sheng-Chang Li Li-Bin Fu Science and Technology Computation Physics Laboratory Institute of Applied Physics and Computational Mathematics Beijing 100088 China Graduate School China Academy of Engineering Physics Beijing 100088 China Center for Applied Physics and Technology Peking University Beijing 100084 China

We investigate the quantum phase transition in an ultracold atom-molecule conversion system. It is found that the system undergoes a phase transition from a mixed atom-molecule phase to a pure molecule phase when the energy bias exceeds a critical value. By constructing a coherent state as variational state, we get a good approximation of the quantum ground state of the system. Using this variational state, we deduce the critical point analytically. We then discuss the scaling laws characterizing the transition and obtain the corresponding critical exponents. Furthermore, the Berry curvature signature of the transition is studied. In particular, we find that the derivatives of the Berry curvature with respect to total particle number intersect at the critical point. The underlying mechanism of this finding is discussed as well.

关键词： ATOMS PHASE transformations (Physics) SCALING laws (Nuclear physics) QUANTUM theory PARTICLES (Nuclear physics) QUANTUM Hall effect

Diffusion spreadability as a probe of the microstructure of complex media across length scales

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arXiv 2021年

作者： Torquato, Salvatore Department of Chemistry Princeton Institute for the Science and Technology of Materials Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States

Understanding time-dependent diffusion processes in multiphase media is of great importance in physics, chemistry, materials science, petroleum engineering and biology. Consider the time-dependent problem of mass transfer of a solute between two phases and assume that the solute is initially distributed in one phase (phase 2) and absent from the other (phase 1). We desire the fraction of total solute present in phase 1 as a function of time, S(t), which we call the spreadability, since it is a measure of the spreadability of diffusion information as a function of time. We derive exact direct-space formulas for S(t) in any Euclidean space dimension d in terms of the autocovariance function as well as corresponding Fourier representations of S(t) in terms of the spectral density, which are especially useful when scattering information is available experimentally or theoretically. These are singular results because they are rare examples of mass transport problems where exact solutions are possible. We derive closed-form general formulas for the short- and long-time behaviors of the spreadability in terms of crucial small- and large-scale microstructural information, respectively. The long-time behavior of S(t) enables one to distinguish the entire spectrum of microstructures that span from hyperuniform to nonhyperuniform media. For hyperuniform media, disordered or not, we show that the "excess" spreadability, S(∞) − S(t), decays to its long-time behavior exponentially faster than that of any nonhyperuniform two-phase medium, the "slowest" being antihyperuniform media. The stealthy hyperuniform class is characterized by an excess spreadability with the fastest decay rate among all translationally invariant microstructures. We obtain exact results for S(t) for a variety of specific ordered and disordered model microstructures across dimensions that span from hyperuniform to antihyperuniform media. Moreover, we establish a remarkable connection between the spreadability

关键词： Microstructure

DeePCG: Constructing coarse-grained models via deep neural networks

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arXiv 2018年

作者： Weinan, E. Zhang, Linfeng Han, Jiequn Wang, Han Car, Roberto Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China Caep Software Center for High Performance Numerical Simulation Huayuan Road 6 Beijing100088 China Program in Applied and Computational Mathematics Princeton Institute for 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

We introduce a general framework for constructing coarse-grained potential models without ad hoc approximations such as limiting the potential to two- A nd/or three-body contributions. The scheme, called Deep Coarse-Grained Potential (abbreviated DeePCG), exploits a carefully crafted neural network to construct a many-body coarse-grained potential. The network is trained with full atomistic data in a way that preserves the natural symmetries of the system. The resulting model is very accurate and can be used to sample the configurations of the coarse-grained variables in a much faster way than with the original atomistic model. As an application we consider liquid water and use the oxygen coordinates as the coarse-grained variables, starting from a full atomistic simulation of this system at the ab initio molecular dynamics level. We find that the two-body, three-body, and higher-order oxygen correlation functions produced by the coarse-grained and full atomistic models agree very well with each other, illustrating the effectiveness of the DeePCG model on a rather challenging task. Copyright © 2018, The Authors. All rights reserved.

关键词： Deep neural networks