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In the drug discovery process, where experiments can be costly and time-consuming, computational models that predict drug-target interactions are valuable tools to accelerate the development of new therapeutic agents. Estimating the…

Machine Learning · Computer Science 2024-07-22 Hannah Rosa Friesacher , Ola Engkvist , Lewis Mervin , Yves Moreau , Adam Arany

In stochastic simulation, input uncertainty refers to the output variability arising from the statistical noise in specifying the input models. This uncertainty can be measured by a variance contribution in the output, which, in the…

Methodology · Statistics 2021-05-20 Henry Lam , Huajie Qian

Mathematical models can provide quantitative insight into immunoreceptor signaling, but require parameterization and uncertainty quantification before making reliable predictions. We review currently available methods and software tools to…

Quantitative Methods · Quantitative Biology 2019-06-28 Eshan D. Mitra , William S. Hlavacek

Bayesian neural networks and deep ensemble methods have been proposed for uncertainty quantification; however, they are computationally intensive and require large storage. By utilizing a single deterministic model, we can solve the above…

Machine Learning · Computer Science 2025-08-04 Yaxin Ma , Benjamin Colburn , Jose C. Principe

Existing approaches of prescriptive analytics -- where inputs of an optimization model can be predicted by leveraging covariates in a machine learning model -- often attempt to optimize the mean value of an uncertain objective. However,…

Machine Learning · Computer Science 2025-03-05 Dimitris Bertsimas , Benjamin Boucher

Humans possess a finely tuned sense of uncertainty that helps anticipate potential errors, vital for adaptive behavior and survival. However, the underlying neural mechanisms remain unclear. This study applies moment neural networks (MNNs)…

Biological Physics · Physics 2024-11-22 Hengyuan Ma , Wenlian Lu , Jianfeng Feng

The comprehensive integration of machine learning healthcare models within clinical practice remains suboptimal, notwithstanding the proliferation of high-performing solutions reported in the literature. A predominant factor hindering…

Image and Video Processing · Electrical Eng. & Systems 2023-10-12 Ling Huang , Su Ruan , Yucheng Xing , Mengling Feng

Predictions made by deep learning models are prone to data perturbations, adversarial attacks, and out-of-distribution inputs. To build a trusted AI system, it is therefore critical to accurately quantify the prediction uncertainties. While…

Machine Learning · Computer Science 2023-04-12 Hanjing Wang , Dhiraj Joshi , Shiqiang Wang , Qiang Ji

Preoperative opioid use has been reported to be associated with higher preoperative opioid demand, worse postoperative outcomes, and increased postoperative healthcare utilization and expenditures. Understanding the risk of preoperative…

Machine Learning · Computer Science 2022-05-18 Yuming Sun , Jian Kang , Chad Brummett , Yi Li

Reliability in Neural Networks (NNs) is crucial in safety-critical applications like healthcare, and uncertainty estimation is a widely researched method to highlight the confidence of NNs in deployment. In this work, we propose an…

Machine Learning · Computer Science 2020-11-20 Utkarsh Sarawgi , Wazeer Zulfikar , Rishab Khincha , Pattie Maes

In medical diagnostics, accurate uncertainty estimation for neural-based models is essential for complementing second-opinion systems. Despite neural network ensembles' proficiency in this problem, a gap persists between actual…

Computer Vision and Pattern Recognition · Computer Science 2024-07-17 Ekaterina Zaychenkova , Dmitrii Iarchuk , Sergey Korchagin , Alexey Zaitsev , Egor Ershov

Deep learning models are being adopted and applied on various critical decision-making tasks, yet they are trained to provide point predictions without providing degrees of confidence. The trustworthiness of deep learning models can be…

Machine Learning · Computer Science 2024-10-28 Daniel Nolte , Souparno Ghosh , Ranadip Pal

We propose a network architecture capable of reliably estimating uncertainty of regression based predictions without sacrificing accuracy. The current state-of-the-art uncertainty algorithms either fall short of achieving prediction…

Machine Learning · Computer Science 2022-02-22 Kinjal Patel , Steven Waslander

In the past decades, the growing amount of network data has lead to many novel statistical models. In this paper we consider so called geometric networks. Typical examples are road networks or other infrastructure networks. But also the…

Methodology · Statistics 2020-02-25 Marc Schneble , Göran Kauermann

Deep learning based methods for automatic organ segmentation have shown promise in aiding diagnosis and treatment planning. However, quantifying and understanding the uncertainty associated with model predictions is crucial in critical…

Image and Video Processing · Electrical Eng. & Systems 2023-08-16 Jadie Adams , Shireen Y. Elhabian

We evaluate two different methods for the integration of prediction uncertainty into diagnostic image classifiers to increase patient safety in deep learning. In the first method, Monte Carlo sampling is applied with dropout at test time to…

Image and Video Processing · Electrical Eng. & Systems 2019-08-05 Max-Heinrich Laves , Sontje Ihler , Tobias Ortmaier

Physics-Informed Neural Networks (PINNs) have become a popular way to infer interpretable interaction parameters from noisy microbial time series, but practitioners face many tunable design choices (loss weights, regularisers, scaling,…

Quantitative Methods · Quantitative Biology 2025-09-03 Pedro Fontanarrosa , Chris P Barnes

Due to the growing adoption of deep neural networks in many fields of science and engineering, modeling and estimating their uncertainties has become of primary importance. Despite the growing literature about uncertainty quantification in…

Machine Learning · Computer Science 2023-02-15 Brian Staber , Sébastien Da Veiga

Chronic pain (CP) and opioid use disorder (OUD) are common and interrelated chronic medical conditions. Currently, there is a paucity of evidence-based integrated treatments for CP and OUD among individuals receiving medication for opioid…

The availability of large spatial data geocoded at accurate locations has fueled a growing interest in spatial modeling and analysis of point processes. The proposed research is motivated by the intensity estimation problem for large…

Applications · Statistics 2021-07-19 Lihao Yin , Huiyan Sang