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Deploying federated learning (FL) over wireless networks with resource-constrained devices requires balancing between accuracy, energy efficiency, and precision. Prior art on FL often requires devices to train deep neural networks (DNNs)…

Pre-trained convolutional neural networks (CNNs) are powerful off-the-shelf feature generators and have been shown to perform very well on a variety of tasks. Unfortunately, the generated features are high dimensional and expensive to…

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…

The spread of machine learning techniques coupled with the availability of high-quality experimental and numerical data has significantly advanced numerous applications in fluid mechanics. Notable among these are the development of data…

Deep neural networks (DNNs) depend on the storage of a large number of parameters, which consumes an important portion of the energy used during inference. This paper considers the case where the energy usage of memory elements can be…

Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…

Generative Flow Networks (GFNs) have emerged as a powerful tool for sampling discrete objects from unnormalized distributions, offering a scalable alternative to Markov Chain Monte Carlo (MCMC) methods. While GFNs draw inspiration from…

In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

Several distributed frameworks have been developed to scale Graph Neural Networks (GNNs) on billion-size graphs. On several benchmarks, we observe that the graph partitions generated by these frameworks have heterogeneous data distributions…

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

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…

Conventional predictive Artificial Neural Networks (ANNs) commonly employ deterministic weight matrices; therefore, their prediction is a point estimate. Such a deterministic nature in ANNs causes the limitations of using ANNs for medical…

In computational materials science, coarse-graining approaches often lack a priori uncertainty quantification (UQ) tools that estimate the accuracy of a reduced-order model before it is calibrated or deployed. This is especially the case in…

Deep neural networks (DNNs) are state-of-the-art algorithms for multiple applications, spanning from image classification to speech recognition. While providing excellent accuracy, they often have enormous compute and memory requirements.…

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…

Machine-learned (ML) coarse-grained (CG) models are a promising tool for significantly enhancing the efficiency of molecular simulations by systematically removing degrees of freedom while retaining fidelity to the underlying fine-grained…

Coarse-grained (CG) force field methods for molecular systems are a crucial tool to simulate large biological macromolecules and are therefore essential for characterisations of biomolecular systems. While state-of-the-art deep learning…

Estimating the Generalization Error (GE) of Deep Neural Networks (DNNs) is an important task that often relies on availability of held-out data. The ability to better predict GE based on a single training set may yield overarching DNN…

Optimization techniques are of great importance to effectively and efficiently train a deep neural network (DNN). It has been shown that using the first and second order statistics (e.g., mean and variance) to perform Z-score…