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Neural networks (NNs) can achieved high performance in various fields such as computer vision, and natural language processing. However, deploying NNs in resource-constrained safety-critical systems has challenges due to uncertainty in the…
Molecular dynamics simulations are powerful tools to extract the microscopic mechanisms characterizing the properties of soft materials. We recently introduced machine learning surrogates for molecular dynamics simulations of soft materials…
Machine learning methods are increasingly used to build computationally inexpensive surrogates for complex physical models. The predictive capability of these surrogates suffers when data are noisy, sparse, or time-dependent. As we are…
Accurate models of the scrape-off layer are required for the design and operation of tokamak fusion reactors. Scrape-off layer simulations are computationally expensive, difficult to operate and suffer from numerical instabilities. A…
Reliable use of deep neural networks (DNNs) for medical image analysis requires methods to identify inputs that differ significantly from the training data, called out-of-distribution (OOD), to prevent erroneous predictions. OOD detection…
Large-scale numerical simulations are used across many scientific disciplines to facilitate experimental development and provide insights into underlying physical processes, but they come with a significant computational cost. Deep neural…
High-performance scientific simulations, important for comprehension of complex systems, encounter computational challenges especially when exploring extensive parameter spaces. There has been an increasing interest in developing deep…
Neural networks (NNs) are widely used for object classification in autonomous driving. However, NNs can fail on input data not well represented by the training dataset, known as out-of-distribution (OOD) data. A mechanism to detect OOD…
This paper proposes a method for OOD detection. Questioning the premise of previous studies that ID and OOD samples are separated distinctly, we consider samples lying in the intermediate of the two and use them for training a network. We…
Machine learning is increasingly deployed in safety-critical domains where erroneous predictions may lead to potentially catastrophic consequences, highlighting the need for learning systems to be aware of how confident they are in their…
Neural networks (NNs) are often used as surrogates or emulators of partial differential equations (PDEs) that describe the dynamics of complex systems. A virtually negligible computational cost of such surrogates renders them an attractive…
Sparse training has emerged as a promising method for resource-efficient deep neural networks (DNNs) in real-world applications. However, the reliability of sparse models remains a crucial concern, particularly in detecting unknown…
Deep neural networks (DNNs) are known to produce incorrect predictions with very high confidence on out-of-distribution inputs (OODs). This limitation is one of the key challenges in the adoption of DNNs in high-assurance systems such as…
Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…
A promising application of machine learning is the creation of low-cost surrogate models to mitigate computational bottlenecks in quantum many-body simulations. Here, we explore whether a neural network (NN) can be trained in the low-data…
The accurate calculation and uncertainty quantification of the characteristics of spent nuclear fuel (SNF) play a crucial role in ensuring the safety, efficiency, and sustainability of nuclear energy production, waste management, and…
In order to safely deploy Deep Neural Networks (DNNs) within the perception pipelines of real-time decision making systems, there is a need for safeguards that can detect out-of-training-distribution (OoD) inputs both efficiently and…
In recent years, there have been a surge in applications of neural networks (NNs) in physical sciences. Although various algorithmic advances have been proposed, there are, thus far, limited number of studies that assess the…
Soft errors in large VLSI circuits pose dramatic influence on computing- and memory-intensive neural network (NN) processing. Understanding the influence of soft errors on NNs is critical to protect against soft errors for reliable NN…
There has been a growing interest in deep learning-based prognostic and health management (PHM) for building end-to-end maintenance decision support systems, especially due to the rapid development of autonomous systems. However, the low…