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Training accurate machine learning potentials requires electronic structure data comprehensively covering the configurational space of the system of interest. As the construction of this data is computationally demanding, many schemes for…

Chemical Physics · Physics 2025-01-17 Nore Stolte , János Daru , Harald Forbert , Dominik Marx , Jörg Behler

Continuous high frequency water quality monitoring is becoming a critical task to support water management. Despite the advancements in sensor technologies, certain variables cannot be easily and/or economically monitored in-situ and in…

Machine Learning · Computer Science 2020-01-28 María Castrillo , Álvaro López García

Modern machine learning models require large labelled datasets to achieve good performance, but manually labelling large datasets is expensive and time-consuming. The data programming paradigm enables users to label large datasets…

Machine Learning · Computer Science 2024-02-12 Naiqing Guan , Nick Koudas

Deep learning has achieved widespread success in medical image analysis, leading to an increasing demand for large-scale expert-annotated medical image datasets. Yet, the high cost of annotating medical images severely hampers the…

Computer Vision and Pattern Recognition · Computer Science 2024-03-14 Haoran Wang , Qiuye Jin , Shiman Li , Siyu Liu , Manning Wang , Zhijian Song

Deep Active Learning (AL) techniques can be effective in reducing annotation costs for training deep models. However, their effectiveness in low- and high-budget scenarios seems to require different strategies, and achieving optimal results…

Machine Learning · Computer Science 2025-09-23 Inbal Mishal , Daphna Weinshall

The cost of annotating training data has traditionally been a bottleneck for supervised learning approaches. The problem is further exacerbated when supervised learning is applied to a number of correlated tasks simultaneously since the…

Machine Learning · Computer Science 2021-03-26 Jingxi Xu , Da Tang , Tony Jebara

Re-training a deep learning model each time a single data point receives a new label is impractical due to the inherent complexity of the training process. Consequently, existing active learning (AL) algorithms tend to adopt a batch-based…

Machine Learning · Computer Science 2023-12-19 Yunpyo An , Suyeong Park , Kwang In Kim

Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…

Chemical Physics · Physics 2019-01-16 Hendrik Jung , Roberto Covino , Gerhard Hummer

We introduce a new framework for sample-efficient model evaluation that we call active testing. While approaches like active learning reduce the number of labels needed for model training, existing literature largely ignores the cost of…

Machine Learning · Statistics 2021-06-15 Jannik Kossen , Sebastian Farquhar , Yarin Gal , Tom Rainforth

Layout hotpot detection is one of the main steps in modern VLSI design. A typical hotspot detection flow is extremely time consuming due to the computationally expensive mask optimization and lithographic simulation. Recent researches try…

Machine Learning · Computer Science 2018-07-18 Haoyu Yang , Shuhe Li , Cyrus Tabery , Bingqing Lin , Bei Yu

A surrogate model that accurately predicts distribution system voltages is crucial for reliable smart grid planning and operation. This letter proposes a fixed-point data-driven surrogate modeling method that employs a limited dataset to…

Systems and Control · Electrical Eng. & Systems 2024-01-01 Hoang Tien Nguyen , Young-Jin Kim , Dae-Hyun Choi

Production optimization in stress-sensitive unconventional reservoirs is governed by a nonlinear trade-off between pressure-driven flow and stress-induced degradation of fracture conductivity and matrix permeability. While higher drawdown…

Machine Learning · Computer Science 2026-04-02 Mahammad Valiyev , Jodel Cornelio , Behnam Jafarpour

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…

Machine Learning · Computer Science 2020-11-20 Ziyang Zhang , Yingtao Luo

Highly accurate datasets from numerical or physical experiments are often expensive and time-consuming to acquire, posing a significant challenge for applications that require precise evaluations, potentially across multiple scenarios and…

Machine Learning · Computer Science 2026-02-06 Paolo Conti , Mengwu Guo , Attilio Frangi , Andrea Manzoni

Anomalies are intuitively easy for human experts to understand, but they are hard to define mathematically. Therefore, in order to have performance guarantees in unsupervised anomaly detection, priors need to be assumed on what the…

Machine Learning · Statistics 2020-04-08 Tiago Pimentel , Marianne Monteiro , Adriano Veloso , Nivio Ziviani

Active learning aims to reduce annotation cost by predicting which samples are useful for a human expert to label. Although this field is quite old, several important challenges to using active learning in real-world settings still remain…

Machine Learning · Computer Science 2021-04-27 Louis Desreumaux , Vincent Lemaire

The Deep Learning revolution has enabled groundbreaking achievements in recent years. From breast cancer detection to protein folding, deep learning algorithms have been at the core of very important advancements. However, these modern…

Computer Vision and Pattern Recognition · Computer Science 2024-03-01 Bonaventure F. P. Dossou

Modern self-driving autonomy systems heavily rely on deep learning. As a consequence, their performance is influenced significantly by the quality and richness of the training data. Data collecting platforms can generate many hours of raw…

Machine Learning · Computer Science 2021-01-19 Abbas Sadat , Sean Segal , Sergio Casas , James Tu , Bin Yang , Raquel Urtasun , Ersin Yumer

The costly human effort required to prepare the training data of machine learning (ML) models hinders their practical development and usage in software engineering (ML4Code), especially for those with limited budgets. Therefore, efficiently…

Software Engineering · Computer Science 2023-06-05 Qiang Hu , Yuejun Guo , Xiaofei Xie , Maxime Cordy , Lei Ma , Mike Papadakis , Yves Le Traon

Estimating the probability of failure for complex real-world systems using high-fidelity computational models is often prohibitively expensive, especially when the probability is small. Exploiting low-fidelity models can make this process…

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