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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…
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…
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.…
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…
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…
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…
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…
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…
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…
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…
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…
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…
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…
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,…
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…
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…
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…
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…
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…
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…