相关论文: Predictive quantum vibrational spectra through act…

We propose a scheme for {\it ab initio} configurational sampling in multicomponent crystalline solids using Behler-Parinello type neural network potentials (NNPs) in an unconventional way: the NNPs are trained to predict the energies of…

Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics…

We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary…

Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…

A novel hybrid deep neural network architecture is designed to capture the spatial-temporal features of unsteady flows around moving boundaries directly from high-dimensional unsteady flow fields data. The hybrid deep neural network is…

Radio spectrum monitoring in contested environments motivates the need for reliable automatic signal classification technology. Prior work highlights deep learning as a promising approach, but existing models depend on brute-force Doppler…

This work presents a deep learning surrogate model for the fast simulation of high-dimensional frequency selective surfaces. We consider unit-cells which are built as multiple concatenated stacks of screens and their design requires the…

We propose a kinematic wave-based Deep Convolutional Neural Network (Deep CNN) to estimate high-resolution traffic speed fields from sparse probe vehicle trajectories. We introduce two key approaches that allow us to incorporate kinematic…

We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress…

Establishing a predictive ab initio method for solid systems is one of the fundamental goals in condensed matter physics and computational materials science. The central challenge is how to encode a highly-complex quantum-many-body wave…

A suite of synthetic nuclear diagnostics has been developed to post-process radiation hydrodynamics simulations performed with the code Chimera. These provide experimental observables based on simulated capsule properties and are used to…

Recent convolutional neural network (CNN) development continues to advance the state-of-the-art model accuracy for various applications. However, the enhanced accuracy comes at the cost of substantial memory bandwidth and storage…

Quantum machine learning (QML) has emerged as an innovative framework with the potential to uncover complex patterns by leveraging quantum systems ability to simulate and exploit high-dimensional latent spaces, particularly in learning…

In recent years, significant progress has been made in the development of machine learning potentials (MLPs) for atomistic simulations with applications in many fields from chemistry to materials science. While most current MLPs are based…

Representations in the auditory cortex might be based on mechanisms similar to the visual ventral stream; modules for building invariance to transformations and multiple layers for compositionality and selectivity. In this paper we propose…

Driven by the increasing volume of recorded data, the demand for simulation from experiments based at the Large Hadron Collider will rise sharply in the coming years. Addressing this demand solely with existing computationally intensive…