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Conventional Supervised Learning approaches focus on the mapping from input features to output labels. After training, the learnt models alone are adapted onto testing features to predict testing labels in isolation, with training data…

Machine Learning · Computer Science 2021-06-16 Yi Luo , Aiguo Chen , Bei Hui , Ke Yan

Reconstructing force fields (FFs) from atomistic simulation data is a challenge since accurate data can be highly expensive. Here, machine learning (ML) models can help to be data economic as they can be successfully constrained using the…

Chemical Physics · Physics 2022-10-27 Niklas Frederik Schmitz , Klaus-Robert Müller , Stefan Chmiela

Following the introduction of Adam, several novel adaptive optimizers for deep learning have been proposed. These optimizers typically excel in some tasks but may not outperform Adam uniformly across all tasks. In this work, we introduce…

Machine Learning · Computer Science 2024-06-18 Kaan Ozkara , Can Karakus , Parameswaran Raman , Mingyi Hong , Shoham Sabach , Branislav Kveton , Volkan Cevher

In many scientific fields, the generation and evolution of data are governed by partial differential equations (PDEs) which are typically informed by established physical laws at the macroscopic level to describe general and predictable…

Methodology · Statistics 2025-07-01 Ziyuan Chen , Shunxing Yan , Fang Yao

We present a new scientific machine learning method that learns from data a computationally inexpensive surrogate model for predicting the evolution of a system governed by a time-dependent nonlinear partial differential equation (PDE), an…

Numerical Analysis · Mathematics 2022-02-28 Elizabeth Qian , Ionut-Gabriel Farcas , Karen Willcox

In a landscape where scientific discovery is increasingly driven by data, the integration of machine learning (ML) with traditional scientific methodologies has emerged as a transformative approach. This paper introduces a novel,…

Machine Learning · Computer Science 2024-06-26 Yunjin Tong

Recent advances in scientific machine learning (SciML) have enabled neural operators (NOs) to serve as powerful surrogates for modeling the dynamic evolution of physical systems governed by partial differential equations (PDEs). While…

Machine Learning · Computer Science 2026-02-18 Siying Ma , Mehrdad M. Zadeh , Mauricio Soroco , Wuyang Chen , Jiguo Cao , Vijay Ganesh

Adversarial training (AT) is a prominent technique employed by deep learning models to defend against adversarial attacks, and to some extent, enhance model robustness. However, there are three main drawbacks of the existing AT-based…

Image and Video Processing · Electrical Eng. & Systems 2026-03-31 X. Peng , D. Zhou , G. Sun , J. Shi , L. Wu

Recent years have witnessed the promise of coupling machine learning methods and physical domain-specific insights for solving scientific problems based on partial differential equations (PDEs). However, being data-intensive, these methods…

Machine Learning · Computer Science 2025-06-03 Wuyang Chen , Jialin Song , Pu Ren , Shashank Subramanian , Dmitriy Morozov , Michael W. Mahoney

Solving parametric Partial Differential Equations (PDEs) for a broad range of parameters is a critical challenge in scientific computing. To this end, neural operators, which \textcolor{black}{predicts the PDE solution with variable PDE…

Numerical Analysis · Mathematics 2024-11-14 Weiheng Zhong , Hadi Meidani

The development of deep learning architectures is a resource-demanding process, due to a vast design space, long prototyping times, and high compute costs associated with at-scale model training and evaluation. We set out to simplify this…

Operator learning has emerged as a powerful tool in scientific computing for approximating mappings between infinite-dimensional function spaces. A primary application of operator learning is the development of surrogate models for the…

Machine Learning · Statistics 2025-04-07 Unique Subedi , Ambuj Tewari

Parametric partial differential equations (PDEs) are fundamental for modeling a wide range of physical and engineering systems influenced by uncertain or varying parameters. Traditional neural network-based solvers, such as Physics-Informed…

Machine Learning · Computer Science 2025-12-29 Qiuqi Li , Yiting Liu , Jin Zhao , Wencan Zhu

PDEs arise ubiquitously in science and engineering, where solutions depend on parameters (physical properties, boundary conditions, geometry). Traditional numerical methods require re-solving the PDE for each parameter, making parameter…

Machine Learning · Statistics 2026-02-02 Zhuo Zhang , Xiong Xiong , Sen Zhang , Yuan Zhao , Xi Yang

Cylindrical Algebraic Decomposition (CAD) is a key tool in computational algebraic geometry, best known as a procedure to enable Quantifier Elimination over real-closed fields. However, it has a worst case complexity doubly exponential in…

Symbolic Computation · Computer Science 2019-11-25 Zongyan Huang , Matthew England , David Wilson , James H. Davenport , Lawrence C. Paulson

Symbolic computation, powered by modern computer algebra systems, has important applications in mathematical reasoning through exact deep computations. The efficiency of symbolic computation is largely constrained by such deep computations…

Symbolic Computation · Computer Science 2026-01-21 Rui-Juan Jing , Yuegang Zhao , Changbo Chen

We present a new framework for computing fine-scale solutions of multiscale Partial Differential Equations (PDEs) using operator learning tools. Obtaining fine-scale solutions of multiscale PDEs can be challenging, but there are many…

Numerical Analysis · Mathematics 2023-08-29 Zecheng Zhang , Christian Moya , Wing Tat Leung , Guang Lin , Hayden Schaeffer

The modern machine learning methods allow one to obtain the data-driven models in various ways. However, the more complex the model is, the harder it is to interpret. In the paper, we describe the algorithm for the mathematical equations…

Neural and Evolutionary Computing · Computer Science 2021-09-09 Alexander Hvatov , Mikhail Maslyaev

Modeling complex spatiotemporal dynamics, particularly in far-from-equilibrium systems, remains a grand challenge in science. The governing partial differential equations (PDEs) for these systems are often intractable to derive from first…

Machine Learning · Computer Science 2026-01-26 Xizhe Wang , Xiaobin Song , Qingshan Jia , Hao Sun , Hongbo Zhao , Benben Jiang

Gradient-based meta-learning methods have primarily been applied to classical machine learning tasks such as image classification. Recently, PDE-solving deep learning methods, such as neural operators, are starting to make an important…

Machine Learning · Computer Science 2023-02-06 Lu Zhang , Huaiqian You , Tian Gao , Mo Yu , Chung-Hao Lee , Yue Yu