Related papers: Neural Density Functional Theory in Higher Dimensi…
The great advances of learning-based approaches in image processing and computer vision are largely based on deeply nested networks that compose linear transfer functions with suitable non-linearities. Interestingly, the most frequently…
Series expansions have been a cornerstone of applied mathematics and engineering for centuries. In this paper, we revisit the Taylor series expansion from a modern Machine Learning perspective. Specifically, we introduce the Fast Continuous…
We explore the feasibility of using machine learning methods to obtain an analytic form of the classical free energy functional for two model fluids, hard rods and Lennard--Jones, in one dimension . The Equation Learning Network proposed in…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
To date, the simulation of organ deformations for applications like therapy planning or image-guided interventions is calculated by solving the elastodynamics equations. While efficient solvers have been proposed for fast simulations,…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
We propose an approach to Multitask Learning (MTL) to make deep learning models faster and lighter for applications in which multiple tasks need to be solved simultaneously, which is particularly useful in embedded, real-time systems. We…
We derive an estimator of the spectral density of a functional time series that is the output of a multilayer perceptron neural network. The estimator is motivated by difficulties with the computation of existing spectral density estimators…
We use deep-learning strategies to study the 2D percolation model on a square lattice. We employ standard image recognition tools with a multi-layered convolutional neural network. We test how well these strategies can characterise…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
Finite element methods (FEM) are popular approaches for simulation of soft tissues with elastic or viscoelastic behavior. However, their usage in real-time applications, such as in virtual reality surgical training, is limited by…
In this paper we study the problem of learning the weights of a deep convolutional neural network. We consider a network where convolutions are carried out over non-overlapping patches with a single kernel in each layer. We develop an…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
Deep generative models such as flow and diffusion models have proven to be effective in modeling high-dimensional and complex data types such as videos or proteins, and this has motivated their use in different data modalities, such as…
Estimation of probability density function from samples is one of the central problems in statistics and machine learning. Modern neural network-based models can learn high dimensional distributions but have problems with hyperparameter…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
We introduce a novel approach that exploits the intersection of quantum computing, machine learning and reduced density matrix functional theory to leverage the potential of quantum computing to improve simulations of interacting quantum…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…