相关论文: A high-efficiency neuroevolution potential for tob…

We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over…

Memristor-based neuromorphic computing could overcome the limitations of traditional von Neumann computing architectures -- in which data are shuffled between separate memory and processing units -- and improve the performance of deep…

We apply a deep convolutional neural network segmentation model to enable novel automated microstructure segmentation applications for complex microstructures typically evaluated manually and subjectively. We explore two microstructure…

Due to reduced manufacturing yields, traditional monolithic chips cannot keep up with the compute, memory, and communication demands of data-intensive applications, such as rapidly growing deep neural network (DNN) models. Chiplet-based…

This paper proposes a deep Convolutional Neural Network(CNN) with strong generalization ability for structural topology optimization. The architecture of the neural network is made up of encoding and decoding parts, which provide down- and…

Soft robots diverge from traditional rigid robotics, offering unique advantages in adaptability, safety, and human-robot interaction. In some cases, soft robots can be powered by biohybrid actuators and the design process of these systems…

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…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

Chemical transport models (CTMs), which simulate air pollution transport, transformation, and removal, are computationally expensive, largely because of the computational intensity of the chemical mechanisms: systems of coupled differential…

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…

Given the high potential for applications utilizing the unique properties of single-walled carbon nanotubes (SWCNTs), there is considerable enthusiasm for addressing the challenges associated with synthesizing SWCNTs with specific…

We have calculated the key characteristics of associative (content-addressable) spatial-temporal memories based on neuromorphic networks with restricted connectivity - "CrossNets". Such networks may be naturally implemented in…

While machine learning (ML) interatomic potentials (IPs) are able to achieve accuracies nearing the level of noise inherent in the first-principles data to which they are trained, it remains to be shown if their increased complexities are…

Achieving higher operational voltages, faster charging, and broader temperature ranges for Li-ion batteries necessitates advancements in electrolyte engineering. However, the complexity of optimizing combinations of solvents, salts, and…

In a hybrid neural network, the expensive convolutional layers are replaced by a non-trainable fixed transform with a great reduction in parameters. In previous works, good results were obtained by replacing the convolutions with wavelets.…

Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…

Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…

The core of molecular dynamics simulation fundamentally lies in the interatomic potential. Traditional empirical potentials lack accuracy, while first-principles methods are computationally prohibitive. Machine learning interatomic…

We present an evaluation of CSP-MACE-{\AA}, a machine learning interatomic potential intended to replace DFT in crystal structure prediction (CSP). We decompose the total energy into separate intramolecular and intermolecular components.…