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Machine learning has become a promising approach for molecular modeling. Positional quantities, such as interatomic distances and bond angles, play a crucial role in molecule physics. The existing works rely on careful manual design of…

Machine Learning · Computer Science 2022-11-24 Xiang Gao , Weihao Gao , Wenzhi Xiao , Zhirui Wang , Chong Wang , Liang Xiang

Randomized methods of neural network learning suffer from a problem with the generation of random parameters as they are difficult to set optimally to obtain a good projection space. The standard method draws the parameters from a fixed…

Machine Learning · Computer Science 2019-08-13 Grzegorz Dudek

Neural networks (NN) have achieved state-of-the-art performance in various applications. Unfortunately in applications where training data is insufficient, they are often prone to overfitting. One effective way to alleviate this problem is…

Machine Learning · Computer Science 2016-11-03 Hao Wang , Xingjian Shi , Dit-Yan Yeung

Convolution neural networks have achieved remarkable performance in many tasks of computing vision. However, CNN tends to bias to low frequency components. They prioritize capturing low frequency patterns which lead them fail when suffering…

Machine Learning · Computer Science 2020-07-08 Weiyu Guo , Yidong Ouyang

Many imaging problems require solving an inverse problem that is ill-conditioned or ill-posed. Imaging methods typically address this difficulty by regularising the estimation problem to make it well-posed. This often requires setting the…

Methodology · Statistics 2020-08-17 Ana F. Vidal , Valentin De Bortoli , Marcelo Pereyra , Alain Durmus

Improving generalization is one of the main challenges for training deep neural networks on classification tasks. In particular, a number of techniques have been proposed, aiming to boost the performance on unseen data: from standard data…

Machine Learning · Computer Science 2022-12-29 Enzo Tartaglione , Daniele Perlo , Marco Grangetto

Knowing the 3D motions in a dynamic scene is essential to many vision applications. Recent progress is mainly focused on estimating the activity of some specific elements like humans. In this paper, we leverage a neural motion field for…

Computer Vision and Pattern Recognition · Computer Science 2023-04-07 Liangchen Song , Xuan Gong , Benjamin Planche , Meng Zheng , David Doermann , Junsong Yuan , Terrence Chen , Ziyan Wu

Generalization is essential for deep learning. In contrast to previous works claiming that Deep Neural Networks (DNNs) have an implicit regularization implemented by the stochastic gradient descent, we demonstrate explicitly Bayesian…

Machine Learning · Computer Science 2019-10-23 Xinjie Lan , Kenneth E. Barner

This paper presents a predictive model for estimating regularization parameters of diffeomorphic image registration. We introduce a novel framework that automatically determines the parameters controlling the smoothness of diffeomorphic…

Image and Video Processing · Electrical Eng. & Systems 2022-02-08 Jian Wang , Miaomiao Zhang

Batch normalization (BN) is a popular and ubiquitous method in deep learning that has been shown to decrease training time and improve generalization performance of neural networks. Despite its success, BN is not theoretically well…

Machine Learning · Computer Science 2022-01-21 Susanna Lange , Kyle Helfrich , Qiang Ye

Can regularization terms in the training of invertible neural networks lead to known Bayesian point estimators in reconstruction? Invertible networks are attractive for inverse problems due to their inherent stability and interpretability.…

Machine Learning · Computer Science 2025-10-31 Nick Heilenkötter

Neural operators generalize neural networks to learn mappings between function spaces from data. They are commonly used to learn solution operators of parametric partial differential equations (PDEs) or propagators of time-dependent PDEs.…

Machine Learning · Computer Science 2025-02-03 Emilia Magnani , Marvin Pförtner , Tobias Weber , Philipp Hennig

Bayesian Optimization (BO) is a common solution to search optimal hyperparameters based on sample observations of a machine learning model. Existing BO algorithms could converge slowly even collapse when the potential observation noise…

Computer Vision and Pattern Recognition · Computer Science 2022-10-10 Lei Cui , Yangguang Li , Xin Lu , Dong An , Fenggang Liu

Despite recent advances in regularisation theory, the issue of parameter selection still remains a challenge for most applications. In a recent work the framework of statistical learning was used to approximate the optimal Tikhonov…

Machine Learning · Statistics 2019-05-30 Ernesto de Vito , Zeljko Kereta , Valeria Naumova

In this paper, we introduce a physics-driven regularization method for training of deep neural networks (DNNs) for use in engineering design and analysis problems. In particular, we focus on prediction of a physical system, for which in…

Machine Learning · Computer Science 2019-10-17 Mohammad Amin Nabian , Hadi Meidani

Continual learning of deep neural networks is a key requirement for scaling them up to more complex applicative scenarios and for achieving real lifelong learning of these architectures. Previous approaches to the problem have considered…

Machine Learning · Computer Science 2020-06-25 Jary Pomponi , Simone Scardapane , Vincenzo Lomonaco , Aurelio Uncini

Recent studies showed that the generalization of neural networks is correlated with the sharpness of the loss landscape, and flat minima suggests a better generalization ability than sharp minima. In this paper, we propose a novel method…

Machine Learning · Computer Science 2024-05-24 Yuyan Zhou , Ye Li , Lei Feng , Sheng-Jun Huang

A crucial aspect in reliable machine learning is to design a deployable system in generalizing new related but unobserved environments. Domain generalization aims to alleviate such a prediction gap between the observed and unseen…

Machine Learning · Computer Science 2021-06-01 Changjian Shui , Boyu Wang , Christian Gagné

Optimizing expensive-to-evaluate black-box functions of discrete (and potentially continuous) design parameters is a ubiquitous problem in scientific and engineering applications. Bayesian optimization (BO) is a popular, sample-efficient…

Machine Learning · Computer Science 2022-10-20 Samuel Daulton , Xingchen Wan , David Eriksson , Maximilian Balandat , Michael A. Osborne , Eytan Bakshy

Tensor decomposition methods allow us to learn the parameters of latent variable models through decomposition of low-order moments of data. A significant limitation of these algorithms is that there exists no general method to regularize…

Machine Learning · Statistics 2019-05-28 Omer Gottesman , Weiwei Pan , Finale Doshi-Velez