相关论文: Machine Learning Diffusion Monte Carlo Energies

To sample from a general target distribution $p_*\propto e^{-f_*}$ beyond the isoperimetric condition, Huang et al. (2023) proposed to perform sampling through reverse diffusion, giving rise to Diffusion-based Monte Carlo (DMC).…

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…

In this paper we present two efficient implementations of the diffusion approximation to be employed in Monte Carlo computations of radiative transfer in dusty media of massive circumstellar disks. The aim is to improve the accuracy of the…

Cancer is a primary cause of morbidity and mortality worldwide. The radiotherapy plays a more and more important role in cancer treatment. In the radiotherapy, the dose distribution maps in patient need to be calculated and evaluated for…

Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies across several hydrogen-bonded…

Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…

We introduce a Monte Carlo integration-based Shooting and Bouncing Ray (SBR) algorithm for electromagnetic scattering, specifically targeting complex dielectric materials. Unlike traditional deterministic SBR methods, our approach is the…

We demonstrate the application of artificial neural network (ANN) models to reverse Monte Carlo based thermodynamic calculations. Adsorption isotherms are generated for 2D square and triangular lattices. These lattices are considered…

In this work, we use ML techniques to develop presumed PDF models for large eddy simulations of reacting flows. The joint sub-filter PDF of mixture fraction and progress variable is modeled using various ML algorithms and commonly used…

This paper is about a deep learning approach for linear and nonlinear filtering. The idea is to train a neural network with Monte Carlo samples generated from a nominal dynamic model. Then the network weights are applied to Monte Carlo…

Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…

We report developments of the kinetic Monte Carlo (KMC) method with improved accuracy and increased versatility for the description of atomic diffusivity on metal surfaces. The on-lattice constraint built into our recently proposed…

Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…

The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…

Deep neural networks are increasingly being used for the analysis of medical images. However, most works neglect the uncertainty in the model's prediction. We propose an uncertainty-aware deep kernel learning model which permits the…

We present a research study aimed at testing of applicability of machine learning techniques for prediction of permeability of digitized rock samples. We prepare a training set containing 3D images of sandstone samples imaged with X-ray…

Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective field theory interactions. In this work, we present a detailed description of the auxiliary field…

In particle physics the simulation of particle transport through detectors requires an enormous amount of computational resources, utilizing more than 50% of the resources of the CERN Worldwide Large Hadron Collider Grid. This challenge has…

The validation, verification, and uncertainty quantification of computationally expensive theoretical models of quantum many-body systems require the construction of fast and accurate emulators. In this work, we develop emulators for…