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Review of deep learning algorithms in molecular simulations and perspective applications on petroleum engineering

Geoscience Frontiers 2024年第2期15卷 55-67页

作者： Jie Liu Tao Zhang Shuyu Sun Physical Science and Engineering Division(PSE) Computational Transport Phenomena LaboratoryKing Abdullah University of Science and Technology(KAUST)Thuwal 23955-6900Saudi Arabia

In the last few decades,deep learning(DL)has afforded solutions to macroscopic problems in petroleum engineering,but mechanistic problems at the microscale have not benefited from *** studies have been the strong demands for the emerging projects,such as the gas storage and hydrate production,and for some problems encountered in the storage process,which are common found as the chemical interaction between injected gas and mineral,and the formation of *** advances in DL technology enable solving molecular dynamics(MD)with quantum *** conventional quantum chemical method is computational expensive,whereas the classical MD method cannot guarantee high accuracy because of its empirical force field *** the help of the DL force field,precision at the quantum chemistry level can be achieved in ***,the DL force field promotes the computational speed compared with first-principles *** this review,the basic knowledge of the molecular force field and deep neural network(DNN)is first ***,three representative opensource packages relevant to the DL force field are *** the most common components in the development of oil and gas reservoirs,water and methane are studied from the aspects of computational efficiency and chemical reaction respectively,providing the foundation of oil and gas ***,in the oil and gas problems,the complex molecular topo structures and various element types set a high challenge for the DL techniques in *** the computational efficiency,it needs improvement via GPU and parallel accelerations to compete with classical *** with such difficulties,the booming of this technique in the area of petroleum engineering can be predictable.

关键词： Deep neural network Molecular dynamics Force field Petroleum engineering

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A Bregman-Style Improved ADMM and its Linearized Version in the Nonconvex Setting:Convergence and Rate Analyses

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Journal of the Operations Research Society of China 2024年第2期12卷 298-340页

作者： Peng-Jie Liu Jin-Bao Jian Hu Shao Xiao-Quan Wang Jia-Wei Xu Xiao-Yu Wu School of Mathematics Jiangsu Center for Applied MathematicsChina University of Mining and TechnologyXuzhou 221116JiangsuChina School of Mathematics and Physics Center for Applied Mathematics of GuangxiGuangxi Minzu UniversityNanning 530006GuangxiChina Department of Civil and Environmental Engineering The Hong Kong Polytechnic UniversityHong KongChina School of Mathematics and computational Science Xiangtan UniversityXiangtan 411105HunanChina

This work explores a family of two-block nonconvex optimization problems subject to linear *** first introduce a simple but universal Bregman-style improved alternating direction method of multipliers(ADMM)based on the iteration framework of ADMM and the Bregman ***,we utilize the smooth performance of one of the components to develop a linearized version of *** to the traditional ADMM,both proposed methods integrate a convex combination strategy into the multiplier update *** each proposed method,we demonstrate the convergence of the entire iteration sequence to a unique critical point of the augmented Lagrangian function utilizing the powerful Kurdyka–Łojasiewicz property,and we also derive convergence rates for both the sequence of merit function values and the iteration ***,some numerical results show that the proposed methods are effective and encouraging for the Lasso model.

关键词： Nonconvex optimization Alternating direction method of multipliers Kurdyka-Lojasiewicz property Convergence rate

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applications of Soft Computing Methods in Backbreak Assessment in Surface Mines: A Comprehensive Review

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Computer Modeling in Engineering & Sciences 2024年第9期140卷 2207-2238页

作者： Mojtaba Yari Manoj Khandelwal Payam Abbasi Evangelos I.Koutras Danial Jahed Armaghani Panagiotis G.Asteris Department of Mining Engineering Faculty of EngineeringMalayer UniversityMalayer***Iran Institute of Innovation Science and SustainabilityFederation University AustraliaBallaratVIC 3350Australia Marane Olia Ornamental Stone Mine Sanandaj***Iran computational Mechanics Laboratory School of Pedagogical and Technological EducationAthens15122Greece School of Civil and Environmental Engineering University of Technology SydneySydneyNSW 2007Australia

Geo-engineering problems are known for their complexity and high uncertainty levels,requiring precise defini-tions,past experiences,logical reasoning,mathematical analysis,and practical insight to address them *** Computing(SC)methods have gained popularity in engineering disciplines such as mining and civil engineering due to computer hardware and machine learning *** traditional hard computing approaches,SC models use soft values and fuzzy sets to navigate uncertain *** study focuses on the application of SC methods to predict backbreak,a common issue in blasting operations within mining and civil ***,which refers to the unintended fracturing of rock beyond the desired blast perimeter,can significantly impact project timelines and *** study aims to explore how SC methods can be effectively employed to anticipate and mitigate the undesirable consequences of blasting operations,specifically focusing on backbreak *** research explores the complexities of backbreak prediction and highlights the potential benefits of utilizing SC methods to address this challenging issue in geo-engineering projects.

关键词： Backbreak blasting soft computing methods prediction theory-guided machine learning

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Big picture of relativistic molecular quantum mechanics

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National Science Review 2016年第2期3卷 204-221页

作者： Wenjian Liu Beijing National Laboratory for Molecular Sciences Institute of Theoretical and Computational ChemistryState Key Laboratory of Rare Earth Materials Chemistry and ApplicationsCollege of Chemistry and Molecular Engineeringand Center for Computational Science and EngineeringPeking University

Any quantum mechanical calculation on electronic structure ought to choose first an appropriate Hamiltonian H and then an Ansatz for parameterizing the wave function Ψ,from which the desired energy/property E(X) can finally be ***,the very first question is:what is the most accurate many-electron Hamiltonian H? It is shown that such a Hamiltonian *** quantum electrodynamics(eQED) Hamiltonian,can be obtained naturally by incorporating properly the charge conjugation symmetry when normal ordering the second quantized fermion *** this eQED Hamiltonian as the basis,various approximate relativistic many-electron Hamiltonians can be obtained based entirely on physical *** these Hamiltonians together form a complete and continuous’ Hamiltonian ladder’,from which one can pick up the right one according to the target physics and *** for the many-electron wave function Ψ,the most intriguing questions are as follows,(i) How to do relativistic explicit correlation?(ⅱ) How to handle strong correlation? Both general principles and practical strategies are outlined here to handle these *** the electronic properties E(λ) that sample the electronic wave function nearby the nuclear region,nuclear magnetic resonance(NMR)shielding and nuclear spin-rotation(NSR) coupling constant are especially challenging:they require body-fixed molecular Hamiltonians that treat both the electrons and nuclei as relativistic quantum ***,they have been formulated *** particular,a very robust ’relativistic mapping’between the two properties has been established,which can translate experimentally measured NSR coupling constants to very accurate absolute NMR shielding scales that otherwise cannot be obtained *** the most general and fundamental issues pertinent to all the three components of the quantum mechanical equation HΨ = EΨ(*** H,wave function Ψ,and energy/property E(λ)) have f

关键词： relativistic quantum mechanics quantum electrodynamics relativistic Hamiltonian electron correlation magnetic property

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A new class of generalized quasi-variational inequalities with applications to Oseen problems under nonsmooth boundary conditions

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Science China Mathematics 2024年第2期67卷 315-338页

作者： Shengda Zeng Akhtar A.Khan Stanislaw Migórski Guangxi Colleges and Universities Key Laboratory of Complex System Optimization and Big Data Processing Yulin Normal UniversityYulin 537000China Faculty of Mathematics and Computer Science Jagiellonian University in Krak´owKrak´ow 30348Poland Center for Applied and computational Mathematics School of Mathematical SciencesRochester Institute of TechnologyRochesterNY 14623USA College of Sciences Beibu Gulf UniversityQinzhou 535000China

In this paper, we study a generalized quasi-variational inequality (GQVI for short) with twomultivalued operators and two bifunctions in a Banach space setting. A coupling of the Tychonov fixedpoint principle and the Katutani-Ky Fan theorem for multivalued maps is employed to prove a new existencetheorem for the GQVI. We also study a nonlinear optimal control problem driven by the GQVI and givesufficient conditions ensuring the existence of an optimal control. Finally, we illustrate the applicability of thetheoretical results in the study of a complicated Oseen problem for non-Newtonian fluids with a nonmonotone andmultivalued slip boundary condition (i.e., a generalized friction constitutive law), a generalized leak boundarycondition, a unilateral contact condition of Signorini’s type and an implicit obstacle effect, in which themultivalued slip boundary condition is described by the generalized Clarke subgradient, and the leak boundarycondition is formulated by the convex subdifferential operator for a convex superpotential.

关键词： generalized quasi-variational inequality existence theorem optimal control Kakutani-Ky Fan theorem Oseen problem non-Newtonian fluid nonmonotone slip boundary condition

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A NUMERICAL STUDY OF UNIFORM SUPERCONVERGENCE OF LDG METHOD FOR SOLVING SINGULARLY PERTURBED PROBLEMS

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Journal of computational Mathematics 2009年第2期27卷 280-298页

作者： Ziqing Xie Zuozheng Zhang Zhimin Zhang Key Laboratory of computational and Stochastic Mathematics and Its applications Universities of Hunan Province Hunan Normal University Changsha 410081 China

In this paper, we consider the local discontinuous Galerkin method （LDG） for solving singularly perturbed convection-diffusion problems in one- and two-dimensional settings. The existence and uniqueness of the LDG solutions are verified. Numerical experiments demonstrate that it seems impossible to obtain uniform superconvergence for numerical fluxes under uniform meshes. Thanks to the implementation of two-type different anisotropic meshes, i.e., the Shishkin and an improved grade meshes, the uniform 2p ＋ i-order superconvergence is observed numerically for both one-dimensional and twodimensional cases.

关键词： Singularly perturbed problems Local discontinuous Galerkin method Numerical fluxes Uniform superconvergence

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Optimization for epitaxial fabrication of infinite-layer nickelate superconductors

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Frontiers of physics 2024年第3期19卷 61-69页

作者： Minghui Xu Yan Zhao Xiang Ding Huaqian Leng Shu Zhang Jie Gong Haiyan Xiao Xiaotao Zu Huiqian Luo Ke-Jin Zhou Bing Huang Liang Qiao School of Physics University of Electronic Science and Technology of ChinaChengdu 610054China Beijing computational Science Research Center Beijing 100193China Diamond Light Source Harwell CampusDidcot OX110DEUnited Kingdom Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Songshan Lake Materials Laboratory Dongguan 523808China

The discovery of nickelates superconductor creates exciting opportunities to unconventional superconductivity. However, its synthesis is challenging and only a few groups worldwide can obtain samples with zero-resistance. This problem becomes the major barrier for this field. From plume dynamics perspective, we found the synthesis of superconducting nickelates is a complex process and the challenge is twofold, i.e., how to stabilize an ideal infinite-layer structure Nd_(0.8)Sr_(0.2)NiO_(2), and then how to make Nd_(0.8)Sr_(0.2)NiO_(2) superconducting? The competition between perovskite Nd_(0.8)Sr_(0.2)NiO_(3) and Ruddlesden−Popper defect phase is crucial for obtaining infinite-layer structure. Due to inequivalent angular distributions of condensate during laser ablation, the laser energy density is critical to obtain phase-pure Nd_(0.8)Sr_(0.2)NiO_(3). However, for obtaining superconductivity, both laser energy density and substrate temperature are very important. We also demonstrate the superconducting Nd_(0.8)Sr_(0.2)NiO_(2) epitaxial film is very stable in ambient conditions up to 512 days. Our results provide important insights for fabrication of superconducting infinite-layer nickelates towards future device applications.

关键词： nickelate superconductivity infinite-layer plasma condensate plume dynamics

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An Approximation Algorithm for P-prize-collecting Set Cover Problem

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Journal of the Operations Research Society of China 2023年第1期11卷 207-217页

作者： Jin-Shuang Guo Wen Liu Bo Hou School of Mathematical Sciences Hebei Key Laboratory of Computational Mathematics and ApplicationsHebei Normal UniversityShijiazhuang050024HebeiChina

In this paper,we consider the P-prize-collecting set cover(P-PCSC)problem,which is a generalization of the set cover *** this problem,we are given a set system(U,S),where U is a ground set and S⊆2U is a collection of subsets satisfying∪S∈SS=*** subset in S has a nonnegative cost,and every element in U has a nonnegative penalty cost and a nonnegative *** goal is to find a subcollection C⊆S such that the total cost,consisting of the cost of subsets in C and the penalty cost of the elements not covered by C,is minimized and at the same time the combined profit of the elements covered by C is at least P,a specified profit *** main work is to obtain a 2f+ε-approximation algorithm for the P-PCSC problem by using the primal-dual and Lagrangian relaxation methods,where f is the maximum frequency of an element in the given set system(U,S)andεis a fixed positive number.

关键词： P-prize-collecting set cover problem Approximation algorithm Primal-dual Lagrangian relaxation

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Nearest Neighbor Sampling of Point Sets Using Rays

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Communications on Applied Mathematics and Computation 2024年第2期6卷 1131-1174页

作者： Liangchen Liu Louis Ly Colin B.Macdonald Richard Tsai Department of Mathematics The University of Texas at Austin2515 SpeedwayAustinTX 78712USA Oden Institute for computational Engineering and Sciences The University of Texas at Austin201 E24th StAustinTX 78712USA Department of Mathematics University of British Columbia1984 Mathematics RdVancouverBCV6T1Z2Canada

We propose a new framework for the sampling,compression,and analysis of distributions of point sets and other geometric objects embedded in Euclidean *** approach involves constructing a tensor called the RaySense sketch,which captures nearest neighbors from the underlying geometry of points along a set of *** explore various operations that can be performed on the RaySense sketch,leading to different properties and potential *** information about the data set can be extracted from the sketch,independent of the ray *** integrals on point sets can be efficiently computed using the *** also present several examples illustrating applications of the proposed strategy in practical scenarios.

关键词： Point clouds Sampling Classification Registration Deep learning Voronoi cell analysis

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Innovative Batik Design with an Interactive Evolutionary Art System

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Journal of Computer Science & Technology 2009年第6期24卷 1035-1047页

作者：李扬胡长军姚新 School of Information Engineering University of Science and Technology Beijing The Centre of Excellence for Research in computational Intelligence and applications (CERCIA)School of Computer Science University of Birmingham

This paper describes an evolutionary art system, which explores the potential ability of evolutionary computation in Batik design. We investigate the use of Interactive Evolutionary Algorithm （IEA） in our system, with the goal of enhancing user＇s creativity to generate innovative Batik-like patterns. We focus mainly on two crucial aspects of the system. First, a new representation is proposed to capture the features in Batik and create innovative patterns through evolutionary processes. Second, an out-breeding mechanism is applied to our system, in order to sustain user＇s interest for a longer period. Our system can search a much larger design space than other systems and can avoid being trapped in a local optimum. We describe the system in detail and the methodology we have adopted in the system. ＂Our experimental results have shown that our newly developed system is effective and has great potentials in evolving novel Batik design.

关键词： Batik design evolutionary art system interactive evolutionary computation

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