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Uncertainty quantification (UQ) is important for reliability assessment and enhancement of machine learning models. In deep learning, uncertainties arise not only from data, but also from the training procedure that often injects…

Machine Learning · Statistics 2023-11-13 Ziyi Huang , Henry Lam , Haofeng Zhang

This paper introduces an Interpretable Neural Network (INN) incorporating spatial information to tackle the opaque parameterization process of random weighted neural networks. The INN leverages spatial information to elucidate the…

Machine Learning · Computer Science 2024-04-16 Jing Nan , Wei Dai

Neural networks (NNs) often assign high confidence to their predictions, even for points far out-of-distribution, making uncertainty quantification (UQ) a challenge. When they are employed to model interatomic potentials in materials…

Machine Learning · Computer Science 2023-12-27 Aik Rui Tan , Shingo Urata , Samuel Goldman , Johannes C. B. Dietschreit , Rafael Gómez-Bombarelli

Development of an accurate, flexible, and numerically efficient uncertainty quantification (UQ) method is one of fundamental challenges in machine learning. Previously, a UQ method called DISCO Nets has been proposed (Bouchacourt et al.,…

Machine Learning · Computer Science 2023-07-06 Takuya Kanazawa , Chetan Gupta

We propose a novel framework for uncertainty quantification via information bottleneck (IB-UQ) for scientific machine learning tasks, including deep neural network (DNN) regression and neural operator learning (DeepONet). Specifically, we…

Numerical Analysis · Mathematics 2023-05-31 Ling Guo , Hao Wu , Wenwen Zhou , Yan Wang , Tao Zhou

With the increased prevalence of neural operators being used to provide rapid solutions to partial differential equations (PDEs), understanding the accuracy of model predictions and the associated error levels is necessary for deploying…

Machine Learning · Computer Science 2026-02-26 Nick Winovich , Mitchell Daneker , Lu Lu , Guang Lin

Machine learning interatomic potentials (MLIPs) have been widely used to facilitate large-scale molecular simulations with accuracy comparable to ab initio methods. In practice, MLIP-based molecular simulations often encounter the issue of…

Computational Physics · Physics 2025-04-17 Han Xu , Taoyong Cui , Chenyu Tang , Jinzhe Ma , Dongzhan Zhou , Yuqiang Li , Xiang Gao , Xingao Gong , Wanli Ouyang , Shufei Zhang , Mao Su

Crucial for building trust in deep learning models for critical real-world applications is efficient and theoretically sound uncertainty quantification, a task that continues to be challenging. Useful uncertainty information is expected to…

Machine Learning · Computer Science 2021-10-28 Zhen Lin , Shubhendu Trivedi , Jimeng Sun

Physics-informed neural networks (PINNs) have recently emerged as an alternative way of solving partial differential equations (PDEs) without the need of building elaborate grids, instead, using a straightforward implementation. In…

Analysis of PDEs · Mathematics 2019-09-04 Dongkun Zhang , Lu Lu , Ling Guo , George Em Karniadakis

We evaluate uncertainty quantification (UQ) methods for deep learning applied to liquid argon time projection chamber (LArTPC) physics analysis tasks. As deep learning applications enter widespread usage among physics data analysis, neural…

High Energy Physics - Experiment · Physics 2023-11-02 Dae Heun Koh , Aashwin Mishra , Kazuhiro Terao

The hybrid neural differentiable models mark a significant advancement in the field of scientific machine learning. These models, integrating numerical representations of known physics into deep neural networks, offer enhanced predictive…

Machine Learning · Computer Science 2024-01-02 Deepak Akhare , Tengfei Luo , Jian-Xun Wang

Intelligent learning diagnosis is a critical engine of intelligent tutoring systems, which aims to estimate learners' current knowledge mastery status and predict their future learning performance. The significant challenge with traditional…

Artificial Intelligence · Computer Science 2023-06-14 Zhifeng Wang , Wenxing Yan , Chunyan Zeng , Shi Dong

Uncertainty quantification (UQ) in machine learning is currently drawing increasing research interest, driven by the rapid deployment of deep neural networks across different fields, such as computer vision, natural language processing, and…

Machine Learning · Computer Science 2022-08-26 Zongren Zou , Xuhui Meng , Apostolos F Psaros , George Em Karniadakis

Real-time continuous learning over streaming data remains a central challenge in deep learning and AI systems. Traditional gradient-based models such as backpropagation through time (BPTT) face computational and stability limitations when…

Software Engineering · Computer Science 2025-06-17 Oscar Boullosa Dapena

Uncertainty estimation bears the potential to make deep learning (DL) systems more reliable. Standard techniques for uncertainty estimation, however, come along with specific combinations of strengths and weaknesses, e.g., with respect to…

Machine Learning · Computer Science 2022-05-02 Joachim Sicking , Maram Akila , Jan David Schneider , Fabian Hüger , Peter Schlicht , Tim Wirtz , Stefan Wrobel

As machine learning (ML) models are increasingly deployed in high-stakes domains, trustworthy uncertainty quantification (UQ) is critical for ensuring the safety and reliability of these models. Traditional UQ methods rely on specifying a…

Machine Learning · Statistics 2025-05-14 Abhineet Agarwal , Michael Xiao , Rebecca Barter , Omer Ronen , Boyu Fan , Bin Yu

This paper presents a groundbreaking self-improving interference management framework tailored for wireless communications, integrating deep learning with uncertainty quantification to enhance overall system performance. Our approach…

Machine Learning · Computer Science 2024-01-25 Hyun-Suk Lee , Do-Yup Kim , Kyungsik Min

We use interval reachability analysis to obtain robustness guarantees for implicit neural networks (INNs). INNs are a class of implicit learning models that use implicit equations as layers and have been shown to exhibit several notable…

Machine Learning · Computer Science 2022-04-04 Alexander Davydov , Saber Jafarpour , Matthew Abate , Francesco Bullo , Samuel Coogan

Recent performance breakthroughs in Artificial intelligence (AI) and Machine learning (ML), especially advances in Deep learning (DL), the availability of powerful, easy-to-use ML libraries (e.g., scikit-learn, TensorFlow, PyTorch.), and…

Machine Learning · Computer Science 2023-03-24 Mahmoud Yaseen , Xu Wu

Neural networks (NNs) lack measures of "reliability" estimation that would enable reasoning over their predictions. Despite the vital importance, especially in areas of human well-being and health, state-of-the-art uncertainty estimation…

Machine Learning · Computer Science 2021-02-12 Lorena Qendro , Jagmohan Chauhan , Alberto Gil C. P. Ramos , Cecilia Mascolo