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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

We study the understanding of deep neural networks from the scope in which they are trained on. While the accuracy of these models is usually impressive on the aggregate level, they still make mistakes, sometimes on cases that appear to be…

Machine Learning · Computer Science 2023-12-12 Roozbeh Yousefzadeh

Accurate probabilistic predictions are essential for optimal decision making. While neural network miscalibration has been studied primarily in classification, we investigate this in the less-explored domain of regression. We conduct the…

Machine Learning · Computer Science 2023-06-08 Victor Dheur , Souhaib Ben Taieb

Increasingly high-stakes decisions are made using neural networks in order to make predictions. Specifically, meteorologists and hedge funds apply these techniques to time series data. When it comes to prediction, there are certain…

Machine Learning · Computer Science 2022-11-14 Levente Foldesi , Matias Valdenegro-Toro

The ability to achieve precise and smooth trajectory tracking is crucial for ensuring the successful execution of various tasks involving robotic manipulators. State-of-the-art techniques require accurate mathematical models of the robot…

Robotics · Computer Science 2024-06-21 Mohamed Abdelwahab , Giulio Giacomuzzo , Alberto Dalla Libera , Ruggero Carli

To facilitate a wide-spread acceptance of AI systems guiding decision making in real-world applications, trustworthiness of deployed models is key. That is, it is crucial for predictive models to be uncertainty-aware and yield…

Machine Learning · Computer Science 2021-03-04 Christian Tomani , Florian Buettner

There are two major types of uncertainty one can model. Aleatoric uncertainty captures noise inherent in the observations. On the other hand, epistemic uncertainty accounts for uncertainty in the model -- uncertainty which can be explained…

Computer Vision and Pattern Recognition · Computer Science 2017-10-06 Alex Kendall , Yarin Gal

Deep learning has played a major role in the interpretation of dermoscopic images for detecting skin defects and abnormalities. However, current deep learning solutions for dermatological lesion analysis are typically limited in providing…

Computer Vision and Pattern Recognition · Computer Science 2021-07-20 Gun-Hee Lee , Han-Bin Ko , Seong-Whan Lee

Neural networks are powerful tools in various applications, and quantifying their uncertainty is crucial for reliable decision-making. In the deep learning field, the uncertainties are usually categorized into aleatoric (data) and epistemic…

Machine Learning · Computer Science 2023-12-21 Wang Zhang , Ziwen Ma , Subhro Das , Tsui-Wei Weng , Alexandre Megretski , Luca Daniel , Lam M. Nguyen

Predictive models that accurately emulate complex scientific processes can achieve exponential speed-ups over numerical simulators or experiments, and at the same time provide surrogates for improving the subsequent analysis. Consequently,…

Machine unlearning aims to remove the influence of specific training data from a model while preserving reliable behavior on the remaining data, making reliable prediction and uncertainty estimation essential for evaluation. Calibration is…

Computation and Language · Computer Science 2026-05-21 Divyaksh Shukla , Ashutosh Modi

This paper addresses the challenge of model uncertainty in quantitative finance, where decisions in portfolio allocation, derivative pricing, and risk management rely on estimating stochastic models from limited data. In practice, the…

Computational Finance · Quantitative Finance 2025-06-10 Hans Buehler , Blanka Horvath , Yannick Limmer , Thorsten Schmidt

Most classification models can be considered as the process of matching templates. However, when intra-class uncertainty/variability is not considered, especially for datasets containing unbalanced classes, this may lead to classification…

Computer Vision and Pattern Recognition · Computer Science 2021-04-13 He Zhu , Shan Yu

A reliable deep learning system should be able to accurately express its confidence with respect to its predictions, a quality known as calibration. One of the most effective ways to produce reliable confidence estimates with a pre-trained…

Machine Learning · Computer Science 2024-10-10 Thomas P. Zollo , Zhun Deng , Jake C. Snell , Toniann Pitassi , Richard Zemel

Existing uncertainty modeling approaches try to detect an out-of-distribution point from the in-distribution dataset. We extend this argument to detect finer-grained uncertainty that distinguishes between (a). certain points, (b). uncertain…

Machine Learning · Computer Science 2020-02-12 Rahul Soni , Naresh Shah , Jimmy D. Moore

To build robust, fair, and safe AI systems, we would like our classifiers to say ``I don't know'' when facing test examples that are difficult or fall outside of the training classes.The ubiquitous strategy to predict under uncertainty is…

Machine Learning · Statistics 2024-01-22 Kamalika Chaudhuri , David Lopez-Paz

The adoption of deep learning across various fields has been extensive, yet there is a lack of focus on evaluating the performance of deep learning pipelines. Typically, with the increased use of large datasets and complex models, the…

Machine Learning · Computer Science 2024-05-21 Yewen Fan , Nian Si , Xiangchen Song , Kun Zhang

The wide-spread adoption of representation learning technologies in clinical decision making strongly emphasizes the need for characterizing model reliability and enabling rigorous introspection of model behavior. While the former need is…

Machine Learning · Computer Science 2020-05-01 Jayaraman J. Thiagarajan , Prasanna Sattigeri , Deepta Rajan , Bindya Venkatesh

When the cost of misclassifying a sample is high, it is useful to have an accurate estimate of uncertainty in the prediction for that sample. There are also multiple types of uncertainty which are best estimated in different ways, for…

Machine Learning · Computer Science 2019-03-18 Richard Harang , Ethan M. Rudd

Uncertainty quantification (UQ) is a vital step in using mathematical models and simulations to take decisions. The field of cardiac simulation has begun to explore and adopt UQ methods to characterise uncertainty in model inputs and how…