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Recently, the study of graph neural network (GNN) has attracted much attention and achieved promising performance in molecular property prediction. Most GNNs for molecular property prediction are proposed based on the idea of learning the…

Machine Learning · Computer Science 2021-04-15 Yingfang Yuan , Wenjun Wang , Wei Pang

When approaching a novel visual recognition problem in a specialized image domain, a common strategy is to start with a pre-trained deep neural network and fine-tune it to the specialized domain. If the target domain covers a smaller visual…

Computer Vision and Pattern Recognition · Computer Science 2017-07-31 Frederick Tung , Srikanth Muralidharan , Greg Mori

Convolutional neural networks (CNNs) are reported to be overparametrized. The search for optimal (minimal) and sufficient architecture is an NP-hard problem as the hyperparameter space for possible network configurations is vast. Here, we…

Computer Vision and Pattern Recognition · Computer Science 2024-04-09 Tin Barisin , Illia Horenko

The PC algorithm is a popular method for learning the structure of Gaussian Bayesian networks. It carries out statistical tests to determine absent edges in the network. It is hence governed by two parameters: (i) The type of test, and (ii)…

Automatically searching for optimal hyperparameter configurations is of crucial importance for applying deep learning algorithms in practice. Recently, Bayesian optimization has been proposed for optimizing hyperparameters of various…

Artificial Intelligence · Computer Science 2017-01-24 Ilija Ilievski , Taimoor Akhtar , Jiashi Feng , Christine Annette Shoemaker

Identifying optimal values for a high-dimensional set of hyperparameters is a problem that has received growing attention given its importance to large-scale machine learning applications such as neural architecture search. Recently…

Bayesian models often involve a small set of hyperparameters determined by maximizing the marginal likelihood. Bayesian optimization is a popular iterative method where a Gaussian process posterior of the underlying function is sequentially…

Computation · Statistics 2022-08-18 Oskar Gustafsson , Mattias Villani , Pär Stockhammar

This paper proposes a model learning Semi-parametric relationships in an Expert Bayesian Network (SEBN) with linear parameter and structure constraints. We use Gaussian Processes and a Horseshoe prior to introduce minimal nonlinear…

Machine Learning · Computer Science 2024-01-31 Yidou Weng , Finale Doshi-Velez

The performance of deep neural networks (DNN) is very sensitive to the particular choice of hyper-parameters. To make it worse, the shape of the learning curve can be significantly affected when a technique like batchnorm is used. As a…

Machine Learning · Computer Science 2019-05-24 Hyunghun Cho , Yongjin Kim , Eunjung Lee , Daeyoung Choi , Yongjae Lee , Wonjong Rhee

Neural networks have recently had a lot of success for many tasks. However, neural network architectures that perform well are still typically designed manually by experts in a cumbersome trial-and-error process. We propose a new method to…

Machine Learning · Statistics 2017-11-15 Thomas Elsken , Jan-Hendrik Metzen , Frank Hutter

Fully convolutional U-shaped neural networks have largely been the dominant approach for pixel-wise image segmentation. In this work, we tackle two defects that hinder their deployment in real-world applications: 1) Predictions lack…

Computer Vision and Pattern Recognition · Computer Science 2021-06-29 Martin Ferianc , Divyansh Manocha , Hongxiang Fan , Miguel Rodrigues

Purpose: Machine learning is broadly used for clinical data analysis. Before training a model, a machine learning algorithm must be selected. Also, the values of one or more model parameters termed hyper-parameters must be set. Selecting…

Machine Learning · Computer Science 2018-12-10 Xueqiang Zeng , Gang Luo

Convolutional neural networks (CNNs) are widely used in image recognition. Numerous CNN models, such as LeNet, AlexNet, VGG, ResNet, and GoogLeNet, have been proposed by increasing the number of layers, to improve the performance of CNNs.…

Neural and Evolutionary Computing · Computer Science 2021-08-10 Wei-Chang Yeh , Yi-Ping Lin , Yun-Chia Liang , Chyh-Ming Lai

Hyperparameter optimization (HPO) is a critical component of machine learning pipelines, significantly affecting model robustness, stability, and generalization. However, HPO is often a time-consuming and computationally intensive task.…

Machine Learning · Computer Science 2025-03-10 Ruinan Wang , Ian Nabney , Mohammad Golbabaee

Most machine learning algorithms are configured by one or several hyperparameters that must be carefully chosen and often considerably impact performance. To avoid a time consuming and unreproducible manual trial-and-error process to find…

Finding a globally optimal Bayesian Network using exhaustive search is a problem with super-exponential complexity, which severely restricts the number of variables that it can work for. We implement a dynamic programming based algorithm…

Artificial Intelligence · Computer Science 2022-07-19 Nand Sharma , Joshua Millstein

Methods for solving scientific computing and inference problems, such as kernel- and neural network-based approaches for partial differential equations (PDEs), inverse problems, and supervised learning tasks, depend crucially on the choice…

Machine Learning · Statistics 2025-10-08 Nicholas H. Nelsen , Houman Owhadi , Andrew M. Stuart , Xianjin Yang , Zongren Zou

It is already reported in the literature that the performance of a machine learning algorithm is greatly impacted by performing proper Hyper-Parameter optimization. One of the ways to perform Hyper-Parameter optimization is by manual search…

Machine Learning · Computer Science 2020-05-26 Sayan Putatunda , Kiran Rama

Large neural networks trained on large datasets have become the dominant paradigm in machine learning. These systems rely on maximum likelihood point estimates of their parameters, precluding them from expressing model uncertainty. This may…

Machine Learning · Statistics 2024-05-01 Javier Antoran

Recently, techniques for applying convolutional neural networks to graph-structured data have emerged. Graph convolutional neural networks (GCNNs) have been used to address node and graph classification and matrix completion. Although the…

Machine Learning · Statistics 2018-11-28 Yingxue Zhang , Soumyasundar Pal , Mark Coates , Deniz Üstebay