Related papers: Inverting the Kohn-Sham equations with physics-inf…

Large-scale wave field reconstruction requires precise solutions but faces challenges with computational efficiency and accuracy. The physics-based numerical methods like Finite Element Method (FEM) provide high accuracy but struggle with…

Quantum many-body systems are of great interest for many research areas, including physics, biology and chemistry. However, their simulation is extremely challenging, due to the exponential growth of the Hilbert space with the system size,…

There has been rapid progress recently on the application of deep networks to the solution of partial differential equations, collectively labelled as Physics Informed Neural Networks (PINNs). In this paper, we develop Physics Informed…

Physics-Informed Neural Networks (PINNs) offer a promising approach to solving differential equations and, more generally, to applying deep learning to problems in the physical sciences. We adopt a recently developed transfer learning…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

Central idea: To obtain the interaction potential using the inverse scattering method, we have employed the Physics-Informed Machine Learning (PIML) approach. In this framework, the machine learning algorithm is guided by the underlying…

With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…

Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…

Porous materials -- natural or engineered -- often exhibit dual pore-network structures that govern processes such as mineral exploration and hydrocarbon recovery from tight shales. Double porosity/permeability (DPP) mathematical models…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

We review four types of algorithms for physics-informed machine learning (PIML) inversion of geophysical data. The unifying equation is given by the joint objective function $\epsilon$: \begin{eqnarray} \epsilon^{||-PIML}&=&\lambda_1…

Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…

Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving electronic observables such as dipole moments and…

Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…

The identification of material parameters occurring in constitutive models has a wide range of applications in practice. One of these applications is the monitoring and assessment of the actual condition of infrastructure buildings, as the…

At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) architectures. Various PIML models, upon training with density…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Scientific machine learning (SciML) methods such as physics-informed neural networks (PINNs) are used to estimate parameters of interest from governing equations and small quantities of data. However, there has been little work in assessing…