Related papers: Embedded Atom Neural Network Potentials: Efficient…

Ensemble learning is a technique where multiple component learners are combined through a protocol. We propose an Ensemble Neural Network (ENN) that uses the combined latent-feature space of multiple neural network classifiers to improve…

Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…

Understanding the intricate operations of Recurrent Neural Networks (RNNs) mechanistically is pivotal for advancing their capabilities and applications. In this pursuit, we propose the Episodic Memory Theory (EMT), illustrating that RNNs…

Attributed networks are ubiquitous since a network often comes with auxiliary attribute information e.g. a social network with user profiles. Attributed Network Embedding (ANE) has recently attracted considerable attention, which aims to…

We introduce an Artificial Neural Network (ANN) quantization methodology for platforms without wide accumulation registers. This enables fixed-point model deployment on embedded compute platforms that are not specifically designed for large…

This study evaluates the efficacy of two machine learning (ML) techniques, namely artificial neural networks (ANN) and gene expression programming (GEP) that use data-driven modeling to predict wall pressure spectra (WPS) underneath…

We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…

Concise and reliable modeling for aggregating power flexibility of distributed energy resources in active distribution networks (ADNs) is a crucial technique for coordinating transmission and distribution networks. Our recent research has…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…

A computationally efficient and accurate machine-learned (ML) interatomic potential is developed for Ti$_{n+1}$C$_n$ MXenes. With a diverse set of structures computed with density functional theory, the trained ML potential demonstrates…

In recent years, with the development of quantum machine learning, quantum neural networks (QNNs) have gained increasing attention in the field of natural language processing (NLP) and have achieved a series of promising results. However,…

Deep neural networks (DNNs) have recently achieved impressive success across a wide range of real-world vision and language processing tasks, spanning from image classification to many other downstream vision tasks, such as object…

Deep Reinforcement Learning (DRL) solutions are becoming pervasive at the edge of the network as they enable autonomous decision-making in a dynamic environment. However, to be able to adapt to the ever-changing environment, the DRL…

The Artificial Neural Networks (ANNs) have been originally designed to function like a biological neural network, but does an ANN really work in the same way as a biological neural network? As we know, the human brain holds information in…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Nowadays, we mainly use various convolution neural network (CNN) structures to extract features from radio data or spectrogram in AMR. Based on expert experience and spectrograms, they not only increase the difficulty of preprocessing, but…

Parameterizable machine learning (ML) accelerators are the product of recent breakthroughs in ML. To fully enable their design space exploration (DSE), we propose a physical-design-driven, learning-based prediction framework for…

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…