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We propose a deep learning based method, the Deep Ritz Method, for numerically solving variational problems, particularly the ones that arise from partial differential equations. The Deep Ritz method is naturally nonlinear, naturally…

机器学习 · 计算机科学 2017-10-03 Weinan E , Bing Yu

Stochastic gradient descent (SGD) algorithm and its variations have been effectively used to optimize neural network models. However, with the rapid growth of big data and deep learning, SGD is no longer the most suitable choice due to its…

机器学习 · 计算机科学 2024-02-13 Anuraganand Sharma

Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying…

定量方法 · 定量生物学 2022-12-01 Tianfan Fu , Wenhao Gao , Connor W. Coley , Jimeng Sun

In this paper, we present a scalable deep learning approach to solve opinion dynamics stochastic optimal control problems with mean field term coupling in the dynamics and cost function. Our approach relies on the probabilistic…

多智能体系统 · 计算机科学 2022-04-19 Tianrong Chen , Ziyi Wang , Evangelos A. Theodorou

This paper develops a probabilistic numerical method for solution of partial differential equations (PDEs) and studies application of that method to PDE-constrained inverse problems. This approach enables the solution of challenging inverse…

统计方法学 · 统计学 2017-07-12 Jon Cockayne , Chris Oates , Tim Sullivan , Mark Girolami

The present work proposes a well-balanced finite volume-type numerical method for the solution of non-conservative hyperbolic partial differential equations (PDEs) with source terms. The method is characterized, first, by the use of a…

数值分析 · 数学 2026-05-06 Chiara Colombo , Caterina Dalmaso , Lucas O. Müller , Annunziato Siviglia

Our examination of existing deep generative models (DGMs), including VAEs and GANs, reveals two problems. First, their capability in handling discrete observations and latent codes is unsatisfactory, though there are interesting efforts.…

机器学习 · 计算机科学 2025-05-27 Wenbo He , Zhijian Ou

Designing novel proteins with desired characteristics remains a significant challenge due to the large sequence space and the complexity of sequence-function relationships. Efficient exploration of this space to identify sequences that meet…

机器学习 · 计算机科学 2026-03-04 Erik Hartman , Di Tang , Johan Malmström

Classical numerical methods for solving partial differential equations suffer from the curse dimensionality mainly due to their reliance on meticulously generated spatio-temporal grids. Inspired by modern deep learning based techniques for…

机器学习 · 统计学 2018-04-20 Maziar Raissi

Genetic Algorithms (GAs) are used to solve search and optimization problems in which an optimal solution can be found using an iterative process with probabilistic and non-deterministic transitions. However, depending on the problem's…

分布式、并行与集群计算 · 计算机科学 2019-01-23 Matheus F. Torquato , Marcelo A. C. Fernandes

This article proposes modifications of the Parareal algorithm for its application to higher index differential algebraic equations (DAEs). It is based on the idea of applying the algorithm to only the differential components of the equation…

数值分析 · 数学 2022-10-05 Idoia Cortes Garcia , Iryna Kulchytska-Ruchka , Sebastian Schöps

A genetic algorithm (GA) is a search-based optimization technique based on the principles of Genetics and Natural Selection. We present an algorithm which enhances the classical GA with input from quantum annealers. As in a classical GA,…

量子物理 · 物理学 2022-09-16 Steven Abel , Luca A. Nutricati , Michael Spannowsky

Scientific machine learning is an emerging field that broadly describes the combination of scientific computing and machine learning to address challenges in science and engineering. Within the context of differential equations, this has…

机器学习 · 计算机科学 2026-04-03 Laurens R. Lueg , Victor Alves , Daniel Schicksnus , John R. Kitchin , Carl D. Laird , Lorenz T. Biegler

This paper presents an optimization technique for the multi-pass face milling process. Genetic algorithm (GA) is used to obtain the optimum cutting parameters by minimizing the unit production cost for a given amount of material removal.…

计算工程、金融与科学 · 计算机科学 2009-02-05 Sourabh Saha

In this thesis we develop techniques to efficiently solve numerical Partial Differential Equations (PDEs) using Graphical Processing Units (GPUs). Focus is put on both performance and re--usability of the methods developed, to this end a…

数值分析 · 数学 2021-01-19 Andrew Gloster

Machine learning for scientific applications faces the challenge of limited data. We propose a framework that leverages a priori known physics to reduce overfitting when training on relatively small datasets. A deep neural network is…

机器学习 · 计算机科学 2019-11-22 Jonathan B. Freund , Jonathan F. MacArt , Justin Sirignano

Identifying parameters in partial differential equations (PDEs) represents a very broad class of applied inverse problems. In recent years, several unsupervised learning approaches using (deep) neural networks have been developed to solve…

数值分析 · 数学 2025-08-22 Siyu Cen , Bangti Jin , Qimeng Quan , Zhi Zhou

The quest for analytical solutions to differential equations has traditionally been constrained by the need for extensive mathematical expertise. Machine learning methods like genetic algorithms have shown promise in this domain, but are…

机器学习 · 计算机科学 2025-07-22 Shu Wei , Yanjie Li , Lina Yu , Weijun Li , Min Wu , Linjun Sun , Jingyi Liu , Hong Qin , Yusong Deng , Jufeng Han , Yan Pang

Variational-Quantum-Eigensolver(VQE) method on a quantum computer is a well-known hybrid algorithm to solve the eigenstates and eigenvalues that uses both quantum and classical computers. This method has the potential to solve quantum…

量子物理 · 物理学 2021-10-15 Hikaru Wakaura , Takao Tomono , Shoya Yasuda

With the recent study of deep learning in scientific computation, the Physics-Informed Neural Networks (PINNs) method has drawn widespread attention for solving Partial Differential Equations (PDEs). Compared to traditional methods, PINNs…

机器学习 · 计算机科学 2024-07-08 Yuling Jiao , Di Li , Xiliang Lu , Jerry Zhijian Yang , Cheng Yuan