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Deep neural networks have outperformed existing machine learning models in various molecular applications. In practical applications, it is still difficult to make confident decisions because of the uncertainty in predictions arisen from…

Machine Learning · Computer Science 2019-03-21 Seongok Ryu , Yongchan Kwon , Woo Youn Kim

Ensemble learning is a mainstay in modern data science practice. Conventional ensemble algorithms assign to base models a set of deterministic, constant model weights that (1) do not fully account for individual models' varying accuracy…

Methodology · Statistics 2019-04-02 Jeremiah Zhe Liu , John Paisley , Marianthi-Anna Kioumourtzoglou , Brent A. Coull

Sample weighting is widely used in deep learning. A large number of weighting methods essentially utilize the learning difficulty of training samples to calculate their weights. In this study, this scheme is called difficulty-based…

Machine Learning · Computer Science 2023-01-13 Xiaoling Zhou , Ou Wu , Weiyao Zhu , Ziyang Liang

Obtaining labeled data for machine learning tasks can be prohibitively expensive. Active learning mitigates this issue by exploring the unlabeled data space and prioritizing the selection of data that can best improve the model performance.…

Machine Learning · Computer Science 2021-04-21 Vineeth Rakesh , Swayambhoo Jain

Deep Learning is becoming an increasingly important way to produce accurate hydrological predictions across a wide range of spatial and temporal scales. Uncertainty estimations are critical for actionable hydrological forecasting, and while…

Bayesian inference for neural networks, or Bayesian deep learning, has the potential to provide well-calibrated predictions with quantified uncertainty and robustness. However, the main hurdle for Bayesian deep learning is its computational…

Machine Learning · Statistics 2023-09-07 Sanket Jantre , Nathan M. Urban , Xiaoning Qian , Byung-Jun Yoon

End-to-end trained neural networks (NNs) are a compelling approach to autonomous vehicle control because of their ability to learn complex tasks without manual engineering of rule-based decisions. However, challenging road conditions,…

Artificial Intelligence · Computer Science 2021-11-24 Alexander Amini , Ava Soleimany , Sertac Karaman , Daniela Rus

Decomposing prediction uncertainty into aleatoric (irreducible) and epistemic (reducible) components is critical for the reliable deployment of machine learning systems. While the mutual information between the response variable and model…

Machine Learning · Statistics 2026-02-10 Anchit Jain , Stephen Bates

Automating chest radiograph interpretation using Deep Learning (DL) models has the potential to significantly improve clinical workflows, decision-making, and large-scale health screening. However, in medical settings, merely optimising…

Computation and Language · Computer Science 2025-05-08 Gianluca Manzo , Julia Ive

The use of AI systems in healthcare for the early screening of diseases is of great clinical importance. Deep learning has shown great promise in medical imaging, but the reliability and trustworthiness of AI systems limit their deployment…

Image and Video Processing · Electrical Eng. & Systems 2023-05-17 Ke Zou , Zhihao Chen , Xuedong Yuan , Xiaojing Shen , Meng Wang , Huazhu Fu

Unit-level models for survey data offer many advantages over their area-level counterparts, such as potential for more precise estimates and a natural benchmarking property. However two main challenges occur in this context: accounting for…

Methodology · Statistics 2020-05-18 Paul A. Parker , Scott H. Holan , Ryan Janicki

Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…

Sampling-based methods, e.g., Deep Ensembles and Bayesian Neural Nets have become promising approaches to improve the quality of uncertainty estimation and robust generalization. However, they suffer from a large model size and high latency…

Machine Learning · Computer Science 2024-05-29 Ha Manh Bui , Anqi Liu

This note explores probabilistic sampling weighted by uncertainty in active learning. This method has been previously used and authors have tangentially remarked on its efficacy. The scheme has several benefits: (1) it is computationally…

Machine Learning · Computer Science 2019-09-12 Vinay Jethava

Uncertainty quantification is at the core of the reliability and robustness of machine learning. In this paper, we provide a theoretical framework to dissect the uncertainty, especially the \textit{epistemic} component, in deep learning…

Machine Learning · Computer Science 2023-06-21 Ziyi Huang , Henry Lam , Haofeng Zhang

Deep directed generative models have attracted much attention recently due to their expressive representation power and the ability of ancestral sampling. One major difficulty of learning directed models with many latent variables is the…

Machine Learning · Computer Science 2015-06-16 Siqi Nie , Qiang Ji

Traditional deep neural nets (NNs) have shown the state-of-the-art performance in the task of classification in various applications. However, NNs have not considered any types of uncertainty associated with the class probabilities to…

Machine Learning · Computer Science 2019-10-16 Xujiang Zhao , Yuzhe Ou , Lance Kaplan , Feng Chen , Jin-Hee Cho

Deep neural networks have seen enormous success in various real-world applications. Beyond their predictions as point estimates, increasing attention has been focused on quantifying the uncertainty of their predictions. In this review, we…

Machine Learning · Computer Science 2023-02-06 Chengyu Dong

Deep neural networks offer numerous potential applications across geoscience, for example, one could argue that they are the state-of-the-art method for predicting faults in seismic datasets. In quantitative reservoir characterization…

Machine Learning · Computer Science 2021-05-26 Lukas Mosser , Ehsan Zabihi Naeini

Likelihood-free Bayesian inference algorithms are popular methods for calibrating the parameters of complex, stochastic models, required when the likelihood of the observed data is intractable. These algorithms characteristically rely…

Computation · Statistics 2021-12-23 Thomas P Prescott , David J Warne , Ruth E Baker