Related papers: Neural Density Functional Theory in Higher Dimensi…

The classical approach to non-linear regression in physics, is to take a mathematical model describing the functional dependence of the dependent variable from a set of independent variables, and then, using non-linear fitting algorithms,…

Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…

We present a new Bayesian methodology to learn the unknown material density of a given sample by inverting its two-dimensional images that are taken with a Scanning Electron Microscope. An image results from a sequence of projections of the…

We demonstrate how deep convolutional neural networks can be trained to predict 2+1 D hydrodynamic simulation results for flow coefficients, mean-transverse-momentum and charged particle multiplicity from the initial energy density profile.…

Modern Machine Learning (ML) and Deep Neural Networks (DNNs) often operate on high-dimensional data and rely on overparameterized models, where classical low-dimensional intuitions break down. In particular, the proportional regime where…

Diffusion models (DMs) have achieved state-of-the-art results for image synthesis tasks as well as density estimation. Applied in the latent space of a powerful pretrained autoencoder (LDM), their immense computational requirements can be…

In this work we propose an artificial neural network functional to the ground-state energy of fermionic interacting particles in homogeneous chains described by the Hubbard model. Our neural network functional was proven to has an excellent…

Convolutional Neural Network (CNN) have been widely used in image classification. Over the years, they have also benefited from various enhancements and they are now considered as state of the art techniques for image like data. However,…

In this paper, we propose a novel Convolutional Neural Network (CNN) structure for general-purpose multi-task learning (MTL), which enables automatic feature fusing at every layer from different tasks. This is in contrast with the most…

Features play a crucial role in computer vision. Initially designed to detect salient elements by means of handcrafted algorithms, features are now often learned by different layers in Convolutional Neural Networks (CNNs). This paper…

A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…

Machine learning (ML) tools such as encoder-decoder convolutional neural networks (CNN) can represent incredibly complex nonlinear functions which map between combinations of images and scalars. For example, CNNs can be used to map…

Functional magnetic resonance imaging produces high dimensional data, with a less then ideal number of labelled samples for brain decoding tasks (predicting brain states). In this study, we propose a new deep temporal convolutional neural…

Diffusion models have shown remarkable performance on many generative tasks. Despite recent success, most diffusion models are restricted in that they only allow linear transformation of the data distribution. In contrast, broader family of…

This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…

Probabilistic denoising diffusion models (DDMs) have set a new standard for 2D image generation. Extending DDMs for 3D content creation is an active field of research. Here, we propose TetraDiffusion, a diffusion model that operates on a…

Empirical observation of high dimensional phenomena, such as the double descent behaviour, has attracted a lot of interest in understanding classical techniques such as kernel methods, and their implications to explain generalization…

The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…

Anisotropic functional deconvolution model is investigated in the bivariate case under long-memory errors when the design points $t_i$, $i=1, 2, \cdots, N$, and $x_l$, $l=1, 2, \cdots, M$, are irregular and follow known densities $h_1$,…

Data-driven material models have many advantages over classical numerical approaches, such as the direct utilization of experimental data and the possibility to improve performance of predictions when additional data is available. One…