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Neural network potentials (NNPs) combine the computational efficiency of classical interatomic potentials with the high accuracy and flexibility of the ab initio methods used to create the training set, but can also result in unphysical…

Materials Science · Physics 2022-01-24 Leonid Kahle , Federico Zipoli

Machine learning models are widely applied in various fields. Stakeholders often use post-hoc feature importance methods to better understand the input features' contribution to the models' predictions. The interpretation of the importance…

Machine Learning · Statistics 2024-04-19 Bitya Neuhof , Yuval Benjamini

We can overcome uncertainty with uncertainty. Using randomness in our choices and in what we control, and hence in the decision making process, could potentially offset the uncertainty inherent in the environment and yield better outcomes.…

General Finance · Quantitative Finance 2017-10-06 Ravi Kashyap

In a data-scarce field such as healthcare, where models often deliver predictions on patients with rare conditions, the ability to measure the uncertainty of a model's prediction could potentially lead to improved effectiveness of decision…

Machine Learning · Statistics 2020-05-26 Lotta Meijerink , Giovanni Cinà , Michele Tonutti

Neural Jump ODEs model the conditional expectation between observations by neural ODEs and jump at arrival of new observations. They have demonstrated effectiveness for fully data-driven online forecasting in settings with irregular and…

Machine Learning · Statistics 2025-08-19 Jakob Heiss , Florian Krach , Thorsten Schmidt , Félix B. Tambe-Ndonfack

This paper introduces a scalable approach for probabilistic top-k similarity ranking on uncertain vector data. Each uncertain object is represented by a set of vector instances that are assumed to be mutually-exclusive. The objective is to…

Databases · Computer Science 2009-07-17 Thomas Bernecker , Hans-Peter Kriegel , Nikos Mamoulis , Matthias Renz , Andreas Zuefle

Rankings are ubiquitous across many applications, from search engines to hiring committees. In practice, many rankings are derived from the output of predictors. However, when predictors trained for classification tasks have intrinsic…

Machine Learning · Computer Science 2024-02-15 Siddartha Devic , Aleksandra Korolova , David Kempe , Vatsal Sharan

Image classification with neural networks (NNs) is widely used in industrial processes, situations where the model likely encounters unknown objects during deployment, i.e., out-of-distribution (OOD) data. Worryingly, NNs tend to make…

Machine Learning · Computer Science 2025-01-14 Arthur Thuy , Dries F. Benoit

Uncertainty estimation has been widely studied in medical image segmentation as a tool to provide reliability, particularly in deep learning approaches. However, previous methods generally lack effective supervision in uncertainty…

Computer Vision and Pattern Recognition · Computer Science 2025-10-15 Yuzhu Li , An Sui , Fuping Wu , Xiahai Zhuang

Bayesian inference can quantify uncertainty in the predictions of neural networks using posterior distributions for model parameters and network output. By looking at these posterior distributions, one can separate the origin of uncertainty…

Machine Learning · Computer Science 2023-11-23 H. Linander , O. Balabanov , H. Yang , B. Mehlig

Identifying leading measurement units from a large collection is a common inference task in various domains of large-scale inference. Testing approaches, which measure evidence against a null hypothesis rather than effect magnitude, tend to…

Methodology · Statistics 2020-11-17 Nicholas C. Henderson , Michael A. Newton

In a world where more decisions are made using artificial intelligence, it is of utmost importance to ensure these decisions are well-grounded. Neural networks are the modern building blocks for artificial intelligence. Modern neural…

Computer Vision and Pattern Recognition · Computer Science 2024-06-21 Mohamad Al Shaar , Nils Ekström , Gustav Gille , Reza Rezvan , Ivan Wely

Probabilistic modeling is cyclical: we specify a model, infer its posterior, and evaluate its performance. Evaluation drives the cycle, as we revise our model based on how it performs. This requires a metric. Traditionally, predictive…

Machine Learning · Statistics 2016-05-25 Alp Kucukelbir , David M. Blei

In many areas of data mining, data is collected from humans beings. In this contribution, we ask the question of how people actually respond to ordinal scales. The main problem observed is that users tend to be volatile in their choices,…

Human-Computer Interaction · Computer Science 2017-03-01 Kevin Jasberg , Sergej Sizov

Ranking is a ubiquitous method for focusing the attention of human evaluators on a manageable subset of options. Its use as part of human decision-making processes ranges from surfacing potentially relevant products on an e-commerce site to…

Machine Learning · Computer Science 2024-10-31 Richa Rastogi , Thorsten Joachims

In medical decision making, we have to choose among several expensive diagnostic tests such that the certainty about a patient's health is maximized while remaining within the bounds of resources like time and money. The expected increase…

Artificial Intelligence · Computer Science 2019-09-19 Sarthak Ghosh , C. R. Ramakrishnan

Quantifying the uncertainty of predictions is a core problem in modern statistics. Methods for predictive inference have been developed under a variety of assumptions, often -- for instance, in standard conformal prediction -- relying on…

Methodology · Statistics 2024-09-13 Edgar Dobriban , Mengxin Yu

Nonparametric estimation of a mixing distribution based on data coming from a mixture model is a challenging problem. Beyond estimation, there is interest in uncertainty quantification, e.g., confidence intervals for features of the mixing…

Methodology · Statistics 2019-06-14 Vaidehi Dixit , Ryan Martin

Explainable AI has brought transparency into complex ML blackboxes, enabling, in particular, to identify which features these models use for their predictions. So far, the question of explaining predictive uncertainty, i.e. why a model…

Machine Learning · Computer Science 2024-11-19 Florian Bley , Sebastian Lapuschkin , Wojciech Samek , Grégoire Montavon

Sequential measurements of non-commuting observables produce order effects that are well-known in quantum physics. But their conceptual basis, a significant measurement interaction, is relevant for far more general situations. We argue that…

Data Analysis, Statistics and Probability · Physics 2012-09-27 Harald Atmanspacher , Hartmann Roemer