Related papers: Predictive quantum vibrational spectra through act…

The Variational Quantum Eigensolver (VQE) is a promising algorithm for future Noisy Intermediate-Scale Quantum (NISQ) devices to simulate chemical systems. In this paper, we consider the classical simulation of the iterative Qubit Coupled…

Conditional Neural Processes (CNPs; Garnelo et al., 2018a) are meta-learning models which leverage the flexibility of deep learning to produce well-calibrated predictions and naturally handle off-the-grid and missing data. CNPs scale to…

Computing condensed phase spectra from atomistic simulations requires calculating correlation functions from molecular dynamics and can be very expensive. A totally general, data-driven method to reduce cost is to employ an exact rewriting…

The observation and description of collective excitations in solids is a fundamental issue when seeking to understand the physics of a many-body system. Analysis of these excitations is usually carried out by measuring the dynamical…

Neural networks are a promising tool for simulating quantum many body systems. Recently, it has been shown that neural network-based models describe quantum many body systems more accurately when they are constrained to have the correct…

The growing computational demands of classical neural networks have intensified the search for energy-efficient and powerful computational alternatives. Quantum neural networks (QNNs) implemented on integrated photonic platforms offer a…

Hybrid quantum-classical models offer a promising route for learning from complex data; however, their application to multi-band remote sensing imagery often relies on generic, data-agnostic quantum circuits that fail to account for…

This study presents a novel Machine Learning Algorithm, named Chemical Environment Graph Neural Network (ChemGNN), designed to accelerate materials property prediction and advance new materials discovery. Graphitic carbon nitride (g-C3N4)…

We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic effects. Both approaches rely on computing…

Deep networks are now able to achieve human-level performance on a broad spectrum of recognition tasks. Independently, neuromorphic computing has now demonstrated unprecedented energy-efficiency through a new chip architecture based on…

With the increasing penetration of renewable energy, frequency response and its security are of significant concerns for reliable power system operations. Frequency-constrained unit commitment (FCUC) is proposed to address this challenge.…

Simulation of multiphase flow in porous media is crucial for the effective management of subsurface energy and environment related activities. The numerical simulators used for modeling such processes rely on spatial and temporal…

Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…

As an ensemble average result, vibrational spectrum simulation can be time-consuming with high accuracy methods. We present a machine learning approach based on the range-corrected deep potential (DPRc) model to improve computing…

Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…

Response theory has a successful history of connecting experimental observations with theoretical predictions. Of particular interest is the optical response of matter, from which spectroscopy experiments can be modelled. However, the…

Learning precise surrogate models of complex computer simulations and physical machines often require long-lasting or expensive experiments. Furthermore, the modeled physical dependencies exhibit nonlinear and nonstationary behavior.…

Although considerable effort has been dedicated to improving the solution to the hyperspectral unmixing problem, non-idealities such as complex radiation scattering and endmember variability negatively impact the performance of most…

There has been tremendous progress in the physical realization of quantum computing hardware in recent times, bringing us closer than ever before to realizing the promise of quantum computing. However, noise continues to pose a crucial…

Neural representations have emerged as a new paradigm for applications in rendering, imaging, geometric modeling, and simulation. Compared to traditional representations such as meshes, point clouds, or volumes they can be flexibly…