Related papers: Beyond Independent Error Assumptions in Large GNN …
While researchers increasingly use deep neural networks (DNN) to analyze individual choices, overfitting and interpretability issues remain as obstacles in theory and practice. By using statistical learning theory, this study presents a…
The reliability evaluation of Deep Neural Networks (DNNs) executed on Graphic Processing Units (GPUs) is a challenging problem since the hardware architecture is highly complex and the software frameworks are composed of many layers of…
Learning on graphs, where instance nodes are inter-connected, has become one of the central problems for deep learning, as relational structures are pervasive and induce data inter-dependence which hinders trivial adaptation of existing…
Graph unlearning has emerged as a pivotal method to delete information from a pre-trained graph neural network (GNN). One may delete nodes, a class of nodes, edges, or a class of edges. An unlearning method enables the GNN model to comply…
Fraud detection problems are usually formulated as a machine learning problem on a graph. Recently, Graph Neural Networks (GNNs) have shown solid performance on fraud detection. The successes of most previous methods heavily rely on rich…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
Fault detection for Deep Neural Networks (DNNs) has received increasing attention in recent years. While more advanced hybrid approaches have been proposed to combine multiple sources of information and outperform earlier techniques, they…
Can we use deep learning to predict when deep learning works? Our results suggest the affirmative. We created a dataset by training 13,500 neural networks with different architectures, on different variations of spiral datasets, and using…
We propose a function-valued evaluation metric for generative models based on the relative density ratio (RDR) designed to characterize distributional differences between real and generated samples. As an evaluation metric, the RDR function…
Deep Neural Networks (DNNs) are widely being adopted for safety-critical applications, e.g., healthcare and autonomous driving. Inherently, they are considered to be highly error-tolerant. However, recent studies have shown that hardware…
Parameter Estimation (PE) and State Estimation (SE) are the most wide-spread tasks in the system engineering. They need to be done automatically, fast and frequently, as measurements arrive. Deep Learning (DL) holds the promise of tackling…
The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…
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…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…
Deep Neural Networks (DNNs) and Convolutional Neural Networks (CNNs) are useful for many practical tasks in machine learning. Synaptic weights, as well as neuron activation functions within the deep network are typically stored with…
In today's era of smart cyber-physical systems, Deep Neural Networks (DNNs) have become ubiquitous due to their state-of-the-art performance in complex real-world applications. The high computational complexity of these networks, which…
Subgraph matching query is a fundamental problem in graph data management and has a variety of real-world applications. Several recent works utilize deep learning (DL) techniques to process subgraph matching queries. Most of them find…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
Graph Neural Networks (GNNs) aim to extend deep learning techniques to graph data and have achieved significant progress in graph analysis tasks (e.g., node classification) in recent years. However, similar to other deep neural networks…