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Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…
Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationships and facilitating their design for…
Spiking Neural Networks (SNNs), with their event-driven and biologically inspired operation, are well-suited for energy-efficient neuromorphic hardware. Neural coding, critical to SNNs, determines how information is represented via spikes.…
The field of neuromorphic computing promises extremely low-power and low-latency sensing and processing. Challenges in transferring learning algorithms from traditional artificial neural networks (ANNs) to spiking neural networks (SNNs)…
We propose a data-driven approach for constructing machine-learning interatomic potentials (MLIPs) trained under a regularization with the aim of avoiding nonphysical heat flux. Specifically, we introduce a regularization term for the heat…
Graph Neural Networks (GNNs) have achieved impressive performance in collaborative filtering. However, GNNs tend to yield inferior performance when the distributions of training and test data are not aligned well. Also, training GNNs…
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…
Spiking neural networks (SNNs) are good candidates to produce ultra-energy-efficient hardware. However, the performance of these models is currently behind traditional methods. Introducing multi-layered SNNs is a promising way to reduce…
The optimization of Artificial Neural Networks (ANNs) is an important task to the success of using these models in real-world applications. The solutions adopted to this task are expensive in general, involving trial-and-error procedures or…
Photo-induced synthesis and control over the size and shape of colloidal silver nanoparticles is investigated in contrast to photo-stimulated aggregation of small nanoparticles into large fractal-type structures. The feasibility of…
We present, QP-SBGD, a novel layer-wise stochastic optimiser tailored towards training neural networks with binary weights, known as binary neural networks (BNNs), on quantum hardware. BNNs reduce the computational requirements and energy…
Accurate simulations of materials at long-time and large-length scales have increasingly been enabled by Machine-learned Interatomic Potentials (MLIPs). There have been increasing interest on improving the robustness of such models. To this…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…
We propose an ML-based model that automates and expedites the solution of MIPs by predicting the values of variables. Our approach is motivated by the observation that many problem instances share salient features and solution structures…
The deployment of deep neural networks on resource-constrained devices necessitates effective model com- pression strategies that judiciously balance the reduction of model size with the preservation of performance. This study introduces a…
Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can aid in this task but are computationally expensive,…
Efficient sorting of target cells is crucial for advancing cellular research in biology and medical diagnostics. Inertial microfluidics, an emerging technology, offers a promising approach for label-free particle sorting with high…
Artificial Spiking Neural Networks (ASNNs) promise greater information processing efficiency because of discrete event-based (i.e., spike) computation. Several Machine Learning (ML) applications use biologically inspired plasticity…
Brain-inspired spiking neural networks (SNNs) promise to be a low-power alternative to computationally intensive artificial neural networks (ANNs), although performance gaps persist. Recent studies have improved the performance of SNNs…
Global climate models represent small-scale processes such as clouds and convection using quasi-empirical models known as parameterizations, and these parameterizations are a leading cause of uncertainty in climate projections. A promising…