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Building local surrogates to accelerate stationary point searches on potential energy surfaces spans decades of effort. Done correctly, surrogates can reduce the number of expensive electronic structure evaluations by roughly an order of…

Machine Learning · Statistics 2026-04-30 Rohit Goswami

Label-efficient time series representation learning, which aims to learn effective representations with limited labeled data, is crucial for deploying deep learning models in real-world applications. To address the scarcity of labeled time…

Machine Learning · Computer Science 2024-07-25 Emadeldeen Eldele , Mohamed Ragab , Zhenghua Chen , Min Wu , Chee-Keong Kwoh , Xiaoli Li

Bayesian optimization (BO) is a popular paradigm for global optimization of expensive black-box functions, but there are many domains where the function is not completely a black-box. The data may have some known structure (e.g. symmetries)…

Machine Learning · Computer Science 2022-12-08 Samuel Kim , Peter Y. Lu , Charlotte Loh , Jamie Smith , Jasper Snoek , Marin Soljačić

Constrained optimization problems arise in various engineering systems such as inventory management and power grids. Standard deep neural network (DNN) based machine learning proxies are ineffective in practical settings where labeled data…

Machine Learning · Computer Science 2025-06-09 Parikshit Pareek , Abhijith Jayakumar , Kaarthik Sundar , Deepjyoti Deka , Sidhant Misra

In this paper, we bridge the gap between hyperparameter optimization and ensemble learning by performing Bayesian optimization of an ensemble with regards to its hyperparameters. Our method consists in building a fixed-size ensemble,…

Machine Learning · Computer Science 2016-05-23 Julien-Charles Lévesque , Christian Gagné , Robert Sabourin

Transferring a deep neural network trained on one problem to another requires only a small amount of data and little additional computation time. The same behaviour holds for ensembles of deep learning models typically superior to a single…

Machine Learning · Computer Science 2022-06-28 Ilya Shashkov , Nikita Balabin , Evgeny Burnaev , Alexey Zaytsev

Transfer learning is a widely used method to build high performing computer vision models. In this paper, we study the efficacy of transfer learning by examining how the choice of data impacts performance. We find that more pre-training…

Computer Vision and Pattern Recognition · Computer Science 2018-12-13 Jiquan Ngiam , Daiyi Peng , Vijay Vasudevan , Simon Kornblith , Quoc V. Le , Ruoming Pang

Given a supervised machine learning problem where the training set has been subject to a known sampling bias, how can a model be trained to fit the original dataset? We achieve this through the Bayesian inference framework by altering the…

Machine Learning · Statistics 2022-03-16 Max Sklar

In the last years, reinforcement learning received a lot of attention. One method to solve reinforcement learning tasks is Neuroevolution, where neural networks are optimized by evolutionary algorithms. A disadvantage of Neuroevolution is…

Neural and Evolutionary Computing · Computer Science 2019-07-23 Jörg Stork , Martin Zaefferer , Thomas Bartz-Beielstein , A. E. Eiben

Classification is an important task in many fields including biomedical research and machine learning. Traditionally, a classification rule is constructed based a bunch of labeled data. Recently, due to technological innovation and…

Methodology · Statistics 2014-06-19 Jing Wang , Eunsik Park , Yuan-chin Ivan Chang

Transfer learning enhances model performance in a target population with limited samples by leveraging knowledge from related studies. While many works focus on improving predictive performance, challenges of statistical inference persist.…

Methodology · Statistics 2024-12-05 Daoyuan Lai , Oscar Hernan Madrid Padilla , Tian Gu

Computer experiments are often performed to allow modeling of a response surface of a physical experiment that can be too costly or difficult to run except using a simulator. Running the experiment over a dense grid can be prohibitively…

Applications · Statistics 2009-05-25 Robert B. Gramacy , Herbert K. H. Lee

Deep learning based generative adversarial networks (GAN) can effectively perform image reconstruction with under-sampled MR data. In general, a large number of training samples are required to improve the reconstruction performance of a…

Image and Video Processing · Electrical Eng. & Systems 2021-05-19 Jun Lv , Guangyuan Li , Xiangrong Tong , Weibo Chen , Jiahao Huang , Chengyan Wang , Guang Yang

In recent years, neural network-based classification has been used to improve data analysis at collider experiments. While this strategy proves to be hugely successful, the underlying models are not commonly shared with the public and rely…

High Energy Physics - Phenomenology · Physics 2024-09-30 Sebastian Bieringer , Gregor Kasieczka , Jan Kieseler , Mathias Trabs

Bayesian optimal experimental design has immense potential to inform the collection of data so as to subsequently enhance our understanding of a variety of processes. However, a major impediment is the difficulty in evaluating optimal…

Computation · Statistics 2018-03-14 David J. Price , Nigel G. Bean , Joshua V. Ross , Jonathan Tuke

Expensive optimization problems (EOPs) have attracted increasing research attention over the decades due to their ubiquity in a variety of practical applications. Despite many sophisticated surrogate-assisted evolutionary algorithms (SAEAs)…

Neural and Evolutionary Computing · Computer Science 2024-08-21 Xiaoming Xue , Yao Hu , Liang Feng , Kai Zhang , Linqi Song , Kay Chen Tan

In Brain-Computer Interfacing (BCI), due to inter-subject non-stationarities of electroencephalogram (EEG), classifiers are trained and tested using EEG from the same subject. When physical disabilities bottleneck the natural modality of…

Signal Processing · Electrical Eng. & Systems 2019-04-09 Monalisa Pal , Sanghamitra Bandyopadhyay , Saugat Bhattacharyya

Here we introduce a new design framework for synthetic biology that exploits the advantages of Bayesian model selection. We will argue that the difference between inference and design is that in the former we try to reconstruct the system…

Molecular Networks · Quantitative Biology 2015-05-27 Chris Barnes , Daniel Silk , Xia Sheng , Michael P. H. Stumpf

We study transfer learning for a linear regression task using several least-squares pretrained models that can be overparameterized. We formulate the target learning task as optimization that minimizes squared errors on the target dataset…

Machine Learning · Computer Science 2026-02-19 Daniel Boharon , Yehuda Dar

Thanks to computing power increase, the certification and the conception of complex systems relies more and more on simulation. To this end, predictive codes are needed, which have generally to be evaluated in a huge number of input points.…

Methodology · Statistics 2017-12-06 Sophie Marque-Pucheu , Guillaume Perrin , Josselin Garnier