相关论文: SpinMultiNet: Neural Network Potential Incorporati…

With the rapid development of Deep Learning, more and more applications on the cloud and edge tend to utilize large DNN (Deep Neural Network) models for improved task execution efficiency as well as decision-making quality. Due to memory…

Deep Neural Networks (DNNs) have become increasingly popular in computer vision, natural language processing, and other areas. However, training and fine-tuning a deep learning model is computationally intensive and time-consuming. We…

Deep Neural Networks (DNNs) have two key deficiencies, their dependence on high precision computing and their inability to perform sequential learning, that is, when a DNN is trained on a first task and the same DNN is trained on the next…

Probabilistic power flow (PPF) plays a critical role in power system analysis. However, the high computational burden makes it challenging for the practical implementation of PPF. This paper proposes a model-based deep learning approach to…

Transformers have emerged as the state of the art neural network architecture for natural language processing and computer vision. In the foundation model paradigm, large transformer models (BERT, GPT3/4, Bloom, ViT) are pre-trained on…

Ensuring energy-efficient design in neuromorphic computing systems necessitates a tailored architecture combined with algorithmic approaches. This manuscript focuses on enhancing brain-inspired perceptual computing machines through a novel…

The recent discovered spatial-temporal information processing capability of bio-inspired Spiking neural networks (SNN) has enabled some interesting models and applications. However designing large-scale and high-performance model is yet a…

Quantum impurity solvers are the computational bottleneck of quantum embedding approaches to correlated materials, such as dynamical mean-field theory (DMFT). We show that neural networks trained on synthetic, material-agnostic data learn…

Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…

In this paper, we interpret Deep Neural Networks with Complex Network Theory. Complex Network Theory (CNT) represents Deep Neural Networks (DNNs) as directed weighted graphs to study them as dynamical systems. We efficiently adapt CNT…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Machine Learned Interatomic Potentials (MLIPs) offer a powerful combination of abilities for accelerating theoretical spectroscopy calculations utilising both ensemble sampling and trajectory post-processing for inclusion of vibronic…

Tungsten is a promising candidate material in fusion energy facilities. Molecular dynamics (MD) simulations reveal the atomistic scale mechanisms, so they are crucial for the understanding of the macroscopic property deterioration of…

Neural operators are capable of capturing nonlinear mappings between infinite-dimensional functional spaces, offering a data-driven approach to modeling complex functional relationships in classical density functional theory (cDFT). In this…

Spiking Neural Networks (SNNs) are gaining interest due to their event-driven processing which potentially consumes low power/energy computations in hardware platforms, while offering unsupervised learning capability due to the…

Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…

Inspired by biology, spiking neural networks (SNNs) process information via discrete spikes over time, offering an energy-efficient alternative to the classical computing paradigm and classical artificial neural networks (ANNs). In this…

We present a framework for the multiscale modeling of finite strain magneto-elasticity based on physics-augmented neural networks (NNs). By using a set of problem specific invariants as input, an energy functional as the output and by…

Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…

A large effort is devoted to the research of new computing paradigms associated to innovative nanotechnologies that should complement and/or propose alternative solutions to the classical Von Neumann/CMOS association. Among various…