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Solving for detailed chemical kinetics remains one of the major bottlenecks for computational fluid dynamics simulations of reacting flows using a finite-rate-chemistry approach. This has motivated the use of fully connected artificial…

Computational Engineering, Finance, and Science · Computer Science 2021-10-11 Opeoluwa Owoyele , Pinaki Pal

Chemical kinetics mechanisms are essential for understanding, analyzing, and simulating complex combustion phenomena. In this study, a Neural Ordinary Differential Equation (Neural ODE) framework is employed to optimize kinetics parameters…

Chemical Physics · Physics 2022-09-07 Xingyu Su , Weiqi Ji , Jian An , Zhuyin Ren , Sili Deng , Chung K. Law

Ordinary differential equation (ODE) is widely used in modeling biological and physical processes in science. In this article, we propose a new reproducing kernel-based approach for estimation and inference of ODE given noisy observations.…

Methodology · Statistics 2021-10-26 Xiaowu Dai , Lexin Li

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. These models often require solving a system…

Computational Physics · Physics 2024-03-05 Tadbhagya Kumar , Anuj Kumar , Pinaki Pal

Estimating rate coefficients from complex chemical reactions is essential for advancing detailed chemistry. However, the stiffness inherent in real-world atmospheric chemistry systems poses severe challenges, leading to training instability…

Machine Learning · Computer Science 2025-09-01 Wenqing Peng , Zhi-Song Liu , Michael Boy

Chemical kinetics and reaction engineering consists of the phenomenological framework for the disentanglement of reaction mechanisms, optimization of reaction performance and the rational design of chemical processes. Here, we utilize…

Machine Learning · Computer Science 2021-12-10 Gabriel S. Gusmão , Adhika P. Retnanto , Shashwati C. da Cunha , Andrew J. Medford

In chemical reaction network theory, ordinary differential equations are used to model the temporal change of chemical species concentration. As the functional form of these ordinary differential equations systems is derived from an…

Molecular Networks · Quantitative Biology 2025-02-27 Anna C. M. Thöni , William E. Robinson , Yoram Bachrach , Wilhelm T. S. Huck , Tal Kachman

Owing to the remarkable development of deep learning technology, there have been a series of efforts to build deep learning-based climate models. Whereas most of them utilize recurrent neural networks and/or graph neural networks, we design…

Machine Learning · Computer Science 2021-11-12 Jeehyun Hwang , Jeongwhan Choi , Hwangyong Choi , Kookjin Lee , Dongeun Lee , Noseong Park

Modeling atmospheric chemistry is complex and computationally intense. Given the recent success of Deep neural networks in digital signal processing, we propose a Neural Network Emulator for fast chemical concentration modeling. We consider…

Machine Learning · Computer Science 2025-01-16 Zhi-Song Liu , Petri Clusius , Michael Boy

Increasing the layer number of on-chip photonic neural networks (PNNs) is essential to improve its model performance. However, the successively cascading of network hidden layers results in larger integrated photonic chip areas. To address…

Machine Learning · Computer Science 2023-02-08 Yun Zhao , Hang Chen , Min Lin , Haiou Zhang , Tao Yan , Xing Lin , Ruqi Huang , Qionghai Dai

In this paper we present a high-order kernel method for numerically solving diffusion and reaction-diffusion partial differential equations (PDEs) on smooth, closed surfaces embedded in $\mathbb{R}^d$. For two-dimensional surfaces embedded…

Numerical Analysis · Mathematics 2012-06-04 Edward J. Fuselier , Grady B. Wright

Ordinary differential equations (ODEs) are widely used to describe dynamical systems in science, but identifying parameters that explain experimental measurements is challenging. In particular, although ODEs are differentiable and would…

Machine Learning · Computer Science 2024-07-22 Jonas Beck , Nathanael Bosch , Michael Deistler , Kyra L. Kadhim , Jakob H. Macke , Philipp Hennig , Philipp Berens

We propose a method to reproduce dynamic appearance textures with space-stationary but time-varying visual statistics. While most previous work decomposes dynamic textures into static appearance and motion, we focus on dynamic appearance…

Computer Vision and Pattern Recognition · Computer Science 2025-01-13 Chen Liu , Tobias Ritschel

Deep learning has an increasing impact to assist research, allowing, for example, the discovery of novel materials. Until now, however, these artificial intelligence techniques have fallen short of discovering the full differential equation…

Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, through additional features representing the condition, or (ii)…

Machine Learning · Computer Science 2025-03-12 Yuchen Shen , Chenhao Zhang , Sijie Fu , Chenghui Zhou , Newell Washburn , Barnabás Póczos

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…

Disordered Systems and Neural Networks · Physics 2024-05-10 Bin Xing , Timothy J. Rupert , Xiaoqing Pan , Penghui Cao

Neural Ordinary Differential Equations (ODE) are a promising approach to learn dynamic models from time-series data in science and engineering applications. This work aims at learning Neural ODE for stiff systems, which are usually raised…

Numerical Analysis · Mathematics 2021-10-04 Suyong Kim , Weiqi Ji , Sili Deng , Yingbo Ma , Christopher Rackauckas

Since the advent of the ``Neural Ordinary Differential Equation (Neural ODE)'' paper, learning ODEs with deep learning has been applied to system identification, time-series forecasting, and related areas. Exploiting the diffeomorphic…

Machine Learning · Statistics 2025-08-27 Yuji Okamoto , Tomoya Takeuchi , Yusuke Sakemi

Model reduction for fluid flow simulation continues to be of great interest across a number of scientific and engineering fields. Here, we explore the use of Neural Ordinary Differential Equations, a recently introduced family of…

Machine Learning · Computer Science 2021-04-30 Sourav Dutta , Peter Rivera-Casillas , Matthew W. Farthing

By interpreting the forward dynamics of the latent representation of neural networks as an ordinary differential equation, Neural Ordinary Differential Equation (Neural ODE) emerged as an effective framework for modeling a system dynamics…

Machine Learning · Computer Science 2020-10-19 Daehoon Gwak , Gyuhyeon Sim , Michael Poli , Stefano Massaroli , Jaegul Choo , Edward Choi
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