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In this paper, we leverage predictive uncertainty of deep neural networks to answer challenging questions material scientists usually encounter in machine learning based materials applications workflows. First, we show that by leveraging…

Materials Science · Physics 2021-04-26 Jize Zhang , Bhavya Kailkhura , T. Yong-Jin Han

A necessary characteristic for the deployment of deep learning models in real world applications is resistance to small adversarial perturbations while maintaining accuracy on non-malicious inputs. While robust training provides models that…

Machine Learning · Statistics 2020-02-27 Aditya Saligrama , Guillaume Leclerc

Dynamical systems that evolve continuously over time are ubiquitous throughout science and engineering. Machine learning (ML) provides data-driven approaches to model and predict the dynamics of such systems. A core issue with this approach…

Machine Learning · Computer Science 2023-11-23 Aditi S. Krishnapriyan , Alejandro F. Queiruga , N. Benjamin Erichson , Michael W. Mahoney

Uncertainty Quantification aims to determine when the prediction from a Machine Learning model is likely to be wrong. Computer Vision research has explored methods for determining epistemic uncertainty (also known as model uncertainty),…

Machine Learning · Computer Science 2024-03-15 Prithviraj Manivannan , Ivo Pascal de Jong , Matias Valdenegro-Toro , Andreea Ioana Sburlea

Model ensembling is a well-established technique for improving the performance of machine learning models. Conventionally, this involves averaging the output distributions of multiple models and selecting the most probable label. This idea…

Machine Learning · Computer Science 2026-05-26 Jiale Fu , Yuchu Jiang , Peijun Wu , Chonghan Liu , Joey Tianyi Zhou , Xu Yang

Brain vessel segmentation of MR scans is a critical step in the diagnosis of cerebrovascular diseases. Due to the fine vessel structure, manual vessel segmentation is time consuming. Therefore, automatic deep learning (DL) based…

Image and Video Processing · Electrical Eng. & Systems 2025-03-31 Omini Rathore , Richard Paul , Abigail Morrison , Hanno Scharr , Elisabeth Pfaehler

Despite being able to capture a range of features of the data, high accuracy models trained with supervision tend to make similar predictions. This seemingly implies that high-performing models share similar biases regardless of training…

Machine Learning · Computer Science 2022-04-27 Raphael Gontijo-Lopes , Yann Dauphin , Ekin D. Cubuk

Ensemble learning combines several individual models to obtain better generalization performance. Currently, deep learning architectures are showing better performance compared to the shallow or traditional models. Deep ensemble learning…

Machine Learning · Computer Science 2022-08-09 M. A. Ganaie , Minghui Hu , A. K. Malik , M. Tanveer , P. N. Suganthan

This paper studies the problem of post-hoc calibration of machine learning classifiers. We introduce the following desiderata for uncertainty calibration: (a) accuracy-preserving, (b) data-efficient, and (c) high expressive power. We show…

Machine Learning · Computer Science 2020-07-01 Jize Zhang , Bhavya Kailkhura , T. Yong-Jin Han

Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and materials properties. A common short-coming shared by current approaches, however, is that neural networks only give point…

Computational Physics · Physics 2023-05-10 Albert Zhu , Simon Batzner , Albert Musaelian , Boris Kozinsky

Uncertainty quantification by ensemble learning is explored in terms of an application from computational optical form measurements. The application requires to solve a large-scale, nonlinear inverse problem. Ensemble learning is used to…

Machine Learning · Computer Science 2021-03-03 Lara Hoffmann , Ines Fortmeier , Clemens Elster

The Learning Rate (LR) has a high impact on deep learning training performance. A common practice is to train a Deep Neural Network (DNN) multiple times with different LR policies to find the optimal LR policy, which has been widely…

Machine Learning · Computer Science 2024-10-11 Hongpeng Jin , Yanzhao Wu

Most machine learning techniques are based upon statistical learning theory, often simplified for the sake of computing speed. This paper is focused on the uncertainty aspect of mathematical modeling in machine learning. Regression analysis…

Machine Learning · Computer Science 2022-06-07 Valentin Arkov

This paper proposes a paradigm of uncertainty injection for training deep learning model to solve robust optimization problems. The majority of existing studies on deep learning focus on the model learning capability, while assuming the…

Machine Learning · Computer Science 2023-02-28 Wei Cui , Wei Yu

Fast estimates of model uncertainty are required for many robust robotics applications. Deep Ensembles provides state of the art uncertainty without requiring Bayesian methods, but still it is computationally expensive. In this paper we…

Machine Learning · Computer Science 2019-12-02 Matias Valdenegro-Toro

Machine learning (ML) surrogate models are increasingly used in engineering analysis and design to replace computationally expensive simulation models, significantly reducing computational cost and accelerating decision-making processes.…

Machine Learning · Statistics 2025-07-22 Xiaoping Du

Modern deep models for summarization attains impressive benchmark performance, but they are prone to generating miscalibrated predictive uncertainty. This means that they assign high confidence to low-quality predictions, leading to…

Computation and Language · Computer Science 2023-04-19 Polina Zablotskaia , Du Phan , Joshua Maynez , Shashi Narayan , Jie Ren , Jeremiah Liu

Rigorous statistical methods, including parameter estimation with accompanying uncertainties, underpin the validity of scientific discovery, especially in the natural sciences. With increasingly complex data models such as deep learning…

Machine Learning · Computer Science 2026-02-18 Aurora Grefsrud , Nello Blaser , Trygve Buanes

Machine Reading Comprehension (MRC) is an active field in natural language processing with many successful developed models in recent years. Despite their high in-distribution accuracy, these models suffer from two issues: high training…

Computation and Language · Computer Science 2021-07-16 Razieh Baradaran , Hossein Amirkhani

Modern artificial intelligence is supported by machine learning models (e.g., foundation models) that are pretrained on a massive data corpus and then adapted to solve a variety of downstream tasks. To summarize performance across multiple…

Machine Learning · Statistics 2025-01-09 Rachel Longjohn , Giri Gopalan , Emily Casleton