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An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…

Materials Science · Physics 2025-09-11 Tucker Allen , Barry Y. Li , Tim Duong , Kajsa Williams , Daniel Neuhauser

In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…

Computational Physics · Physics 2025-01-03 Kartick Ramakrishnan , Sambit Das , Phani Motamarri

We propose the DPSM method, a density-based node clustering approach that automatically determines the number of clusters and can be applied in both data space and graph space. Unlike traditional density-based clustering methods, which…

Machine Learning · Computer Science 2024-11-05 Feiping Nie , Yitao Song , Jingjing Xue , Rong Wang , Xuelong Li

This work proposes a mixed learning-based and optimization-based approach to the weighted-sum-rates beamforming problem in a multiple-input multiple-output (MIMO) wireless network. The conventional methods, i.e., the fractional programming…

Information Theory · Computer Science 2026-01-07 Jianhang Zhu , Tsung-Hui Chang , Liyao Xiang , Kaiming Shen

Document set expansion aims to identify relevant documents from a large collection based on a small set of documents that are on a fine-grained topic. Previous work shows that PU learning is a promising method for this task. However, some…

Machine Learning · Computer Science 2024-01-23 Haiyang Zhang , Qiuyi Chen , Yuanjie Zou , Yushan Pan , Jia Wang , Mark Stevenson

We present two approximate Bayesian inference methods for parameter estimation in partial differential equation (PDE) models with space-dependent and state-dependent parameters. We demonstrate that these methods provide accurate and…

Methodology · Statistics 2019-09-04 David A. Barajas-Solano , Alexandre M. Tartakovsky

This paper presents a novel non-linear model reduction method: Probabilistic Manifold Decomposition (PMD), which provides a powerful framework for constructing non-intrusive reduced-order models (ROMs) by embedding a high-dimensional system…

Numerical Analysis · Mathematics 2026-01-09 Jiaming Guo , Dunhui Xiao

We propose a partial differential-integral equation (PDE) framework for deep neural networks (DNNs) and their associated learning problem by taking the continuum limits of both network width and depth. The proposed model captures the…

Optimization and Control · Mathematics 2024-11-12 Peter Markowich , Simone Portaro

This paper considers the analysis of partial differential equations (PDE) containing multiple random variables. Recently developed collocation methods enable the construction of high-order stochastic solutions by converting a stochastic PDE…

Numerical Analysis · Mathematics 2013-09-17 Daniela Steffes-lai , Eveline Rosseel , Tanja Clees

We propose a deformable registration algorithm based on unsupervised learning of a low-dimensional probabilistic parameterization of deformations. We model registration in a probabilistic and generative fashion, by applying a conditional…

Computer Vision and Pattern Recognition · Computer Science 2018-07-23 Julian Krebs , Tommaso Mansi , Boris Mailhé , Nicholas Ayache , Hervé Delingette

We consider a quasilinear degenerate diffusion-reaction system that describes biofilm formation. The model exhibits two non-linear effects: a power law degeneracy as one of the dependent variables vanishes and a super diffusion singularity…

Numerical Analysis · Mathematics 2017-08-22 M. Ghasemi , H. J. Eberl

In recent years we have witnessed a growth in mathematics for deep learning, which has been used to solve inverse problems of partial differential equations (PDEs). However, most deep learning-based inversion methods either require paired…

Numerical Analysis · Mathematics 2024-04-23 Enze Jiang , Jishen Peng , Zheng Ma , Xiong-Bin Yan

Any order generation of discrete data using masked diffusion models (MDMs) offers a compelling alternative to traditional autoregressive models, especially in domains that lack a natural causal ordering of data. However, current popular…

Cell proliferation and cell movement are fundamentally stochastic processes which lead to variability in the growth and spatial structure of cell populations in many biological settings, such as cell invasion, wound healing, and tumour…

Cell Behavior · Quantitative Biology 2026-04-23 John Carlo Dimaculangan , Cameron A. Smith , Christian A. Yates

This paper presents a proper generalized decomposition (PGD) based reduced-order model of hierarchical deep-learning neural networks (HiDeNN). The proposed HiDeNN-PGD method keeps both advantages of HiDeNN and PGD methods. The automatic…

Numerical Analysis · Mathematics 2022-01-12 Lei Zhang , Ye Lu , Shaoqiang Tang , Wing Kam Liu

In this work we introduce the Multi-Index Stochastic Collocation method (MISC) for computing statistics of the solution of a PDE with random data. MISC is a combination technique based on mixed differences of spatial approximations and…

Numerical Analysis · Mathematics 2016-07-22 Abdul-Lateef Haji-Ali , Fabio Nobile , Lorenzo Tamellini , Raul Tempone

This paper presents a density-based topology optimization method for designing 3D thin-walled structures with adaptive meshing. Uniform wall thickness is achieved by simultaneously constraining the minimum and maximum feature sizes using…

Computational Engineering, Finance, and Science · Computer Science 2019-08-29 Yuqing Zhou , Tsuyoshi Nomura , Ercan M. Dede , Kazuhiro Saitou

The problem of quickest detection of a change in distribution is considered under the assumption that the pre-change distribution is known, and the post-change distribution is only known to belong to a family of distributions…

Applications · Statistics 2019-01-30 Tze Siong Lau , Wee Peng Tay , Venugopal V. Veeravalli

In this paper, we introduce an adaptive kernel method for solving the optimal filtering problem. The computational framework that we adopt is the Bayesian filter, in which we recursively generate an optimal estimate for the state of a…

Numerical Analysis · Mathematics 2022-03-11 Zezhong Zhang , Richard Archibald , Feng Bao

A density-based topology optimization framework is developed to manipulate characteristic modes of conducting surfaces. The adjoint sensitivity analysis provides an efficient computation of the material gradient utilized by the local…

Optimization and Control · Mathematics 2025-02-07 Jonas Tucek , Miloslav Capek , Lukas Jelinek
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