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Simultaneously optimizing multiple, frequently conflicting, molecular properties is a key bottleneck in the development of novel therapeutics. Although a promising approach, the efficacy of multi-task learning is often compromised by…

Machine Learning · Computer Science 2025-10-01 Mason Minot , Gisbert Schneider

Ordinary differential equations (ODEs) are widely used to model complex dynamics that arises in biology, chemistry, engineering, finance, physics, etc. Calibration of a complicated ODE system using noisy data is generally very difficult. In…

Machine Learning · Statistics 2023-09-20 Kexuan Li , Fangfang Wang , Ruiqi Liu , Fan Yang , Zuofeng Shang

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

The use of differential equations (ODE) is one of the most promising approaches to network inference. The success of ODE-based approaches has, however, been limited, due to the difficulty in estimating parameters and by their lack of…

Molecular Networks · Quantitative Biology 2017-06-09 Yue Deng , Hector Zenil , Jesper Tégner , Narsis A. Kiani

Deriving analytical solutions of ordinary differential equations is usually restricted to a small subset of problems and numerical techniques are considered. Inevitably, a numerical simulation of a differential equation will then always be…

Numerical Analysis · Mathematics 2021-05-12 Said Ouala , Laurent Debreu , Ananda Pascual , Bertrand Chapron , Fabrice Collard , Lucile Gaultier , Ronan Fablet

Data-driven discovery of partial differential equations (PDEs) has attracted increasing attention in recent years. Although significant progress has been made, certain unresolved issues remain. For example, for PDEs with high-order…

Machine Learning · Computer Science 2021-09-14 Hao Xu , Dongxiao Zhang , Nanzhe Wang

Differential equations in general and neural ODEs in particular are an essential technique in continuous-time system identification. While many deterministic learning algorithms have been designed based on numerical integration via the…

Machine Learning · Computer Science 2021-10-18 Lenart Treven , Philippe Wenk , Florian Dörfler , Andreas Krause

We introduce the Optimizing a Discrete Loss (ODIL) framework for the numerical solution of Partial Differential Equations (PDE) using machine learning tools. The framework formulates numerical methods as a minimization of discrete residuals…

Numerical Analysis · Mathematics 2024-01-23 Petr Karnakov , Sergey Litvinov , Petros Koumoutsakos

The combination of ordinary differential equations and neural networks, i.e., neural ordinary differential equations (Neural ODE), has been widely studied from various angles. However, deciphering the numerical integration in Neural ODE is…

Machine Learning · Computer Science 2022-06-16 Aiqing Zhu , Pengzhan Jin , Beibei Zhu , Yifa Tang

The problem of learning structural equation models (SEMs) from data is a fundamental problem in causal inference. We develop a new algorithm --- which is computationally and statistically efficient and works in the high-dimensional regime…

Machine Learning · Computer Science 2019-01-30 Asish Ghoshal , Jean Honorio

We present a framework that leverages the Discrete Empirical Interpolation Method (DEIM) for interpretable deep learning and dynamical system analysis. Although DEIM efficiently approximates nonlinear terms in projection-based reduced-order…

Machine Learning · Computer Science 2026-04-03 Hojin Kim , Romit Maulik

We propose a new approach to learning the subgrid-scale model when simulating partial differential equations (PDEs) solved by the method of lines and their representation in chaotic ordinary differential equations, based on neural ordinary…

Numerical Analysis · Mathematics 2023-04-14 Shinhoo Kang , Emil M. Constantinescu

We focus on learning unknown dynamics from data using ODE-nets templated on implicit numerical initial value problem solvers. First, we perform Inverse Modified error analysis of the ODE-nets using unrolled implicit schemes for ease of…

Numerical Analysis · Mathematics 2023-04-11 Aiqing Zhu , Tom Bertalan , Beibei Zhu , Yifa Tang , Ioannis G. Kevrekidis

Ordinary and partial differential equations (ODEs/PDEs) play a paramount role in analyzing and simulating complex dynamic processes across all corners of science and engineering. In recent years machine learning tools are aspiring to…

Machine Learning · Computer Science 2021-06-11 Sifan Wang , Paris Perdikaris

A key appeal of the recently proposed Neural Ordinary Differential Equation (ODE) framework is that it seems to provide a continuous-time extension of discrete residual neural networks. As we show herein, though, trained Neural ODE models…

Machine Learning · Computer Science 2023-09-12 Katharina Ott , Prateek Katiyar , Philipp Hennig , Michael Tiemann

We develop a numerical method to reconstruct systems of ordinary differential equations (ODEs) from time series data without {\it a priori} knowledge of the underlying ODEs using sparse basis learning and sparse function reconstruction. We…

Data Analysis, Statistics and Probability · Physics 2016-05-19 Manuel Mai , Mark D. Shattuck , Corey S. O'Hern

The present project aims to use machine learning, specifically neural networks (NN), to learn the trajectories of a set of coupled ordinary differential equations (ODEs) and decrease compute times for obtaining ODE solutions by using this…

Machine Learning · Computer Science 2020-09-18 Camila Faccini de Lima , Juliano Ferrari Gianlupi , John Metzcar , Juliette Zerick

This study investigates the use of continuous-time dynamical systems for sparse signal recovery. The proposed dynamical system is in the form of a nonlinear ordinary differential equation (ODE) derived from the gradient flow of the Lasso…

Information Theory · Computer Science 2023-03-30 Tadashi Wadayama , Ayano Nakai-Kasai

Learning the solution of partial differential equations (PDEs) with a neural network is an attractive alternative to traditional solvers due to its elegance, greater flexibility and the ease of incorporating observed data. However, training…

Machine Learning · Computer Science 2024-07-18 Katsiaryna Haitsiukevich , Alexander Ilin

It has been observed that deep neural networks (DNNs) often use both genuine as well as spurious features. In this work, we propose "Amending Inherent Interpretability via Self-Supervised Masking" (AIM), a simple yet interestingly effective…

Computer Vision and Pattern Recognition · Computer Science 2025-08-18 Eyad Alshami , Shashank Agnihotri , Bernt Schiele , Margret Keuper
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