Related papers: Transferable Neural Wavefunctions for Solids
We explore the use of Hamiltonian Monte Carlo (HMC) sampling as a probabilistic last layer approach for deep neural networks (DNNs). While HMC is widely regarded as a gold standard for uncertainty estimation, the computational demands limit…
In this paper, we demonstrate a computationally efficient new approach based on deep learning (DL) techniques for analysis, design, and optimization of electromagnetic (EM) nanostructures. We use the strong correlation among features of a…
The Multilevel Monte Carlo (MLMC) method has proven to be an effective variance-reduction statistical method for Uncertainty Quantification (UQ) in Partial Differential Equation (PDE) models, combining model computations at different levels…
In this paper a novel modification of the multilevel Monte Carlo approach, allowing for further significant complexity reduction, is proposed. The idea of the modification is to use the method of control variates to reduce variance at level…
We examine the application of the Variational Monte Carlo (VMC) method to a cluster model for halo nuclei. Particular attention is paid to the error estimate in the presence of correlations in the underlying random walk. We analyse the…
While traditional Deep Learning (DL) optimization methods treat all training samples equally, Distributionally Robust Optimization (DRO) adaptively assigns importance weights to different samples. However, a significant gap exists between…
Operator learning is a rapidly growing field that aims to approximate nonlinear operators related to partial differential equations (PDEs) using neural operators. These rely on discretization of input and output functions and are, usually,…
Single-$\Lambda$ hypernuclei are the most straightforward extension of atomic nuclei. A thorough description of baryonic system beyond first-generation quark sector is indispensable for the maturation of nuclear $ab$ $initio$ methods. This…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
We propose a novel deep layer cascade (LC) method to improve the accuracy and speed of semantic segmentation. Unlike the conventional model cascade (MC) that is composed of multiple independent models, LC treats a single deep model as a…
Constructing accurate interatomic potential and overcoming the exponential growth of structural equilibration time are challenges to the atomistic investigations of the composition-dependent structure and dynamics during the vitrification…
While transfer learning is an effective strategy, it often overlooks the opportunity to leverage knowledge from numerous available models online. Addressing this multi-source transfer learning problem is a promising path to boost…
Based on its great successes in inference and denosing tasks, Dictionary Learning (DL) and its related sparse optimization formulations have garnered a lot of research interest. While most solutions have focused on single layer…
We propose a new variational Monte Carlo (VMC) method with an energy variance extrapolation for large-scale shell-model calculations. This variational Monte Carlo is a stochastic optimization method with a projected correlated condensed…
Recent studies have demonstrated the efficiency of Variational Autoencoders (VAE) to compress high-dimensional implied volatility surfaces into a low dimensional representation. Although this method can be effectively used for pricing…
Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the…
A direct and local deep learning (DL) model for atomic forces is presented. We demonstrate the model performance in bulk aluminum, sodium, and silicon; and show that its errors are comparable to those found in state-of-the-art machine…
We propose a supervised deep learning (DL) approach to perform adaptive zoning on time dependent partial differential equations that model the propagation of 1D shock waves in a compressible medium. We train a neural network on a dataset…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
Ab initio quantum Monte Carlo (QMC) is a stochastic approach for solving the many-body Schr\"odinger equation without resorting to one-body approximations. QMC algorithms are readily parallelizable via ensembles of $N_w$ walkers, making…