相关论文: Accelerating GW calculations through machine learn…

In this work we describe an efficient implementation of a hierarchy of algorithms for the decomposition of dense matrices over the field with two elements (GF(2)). Matrix decomposition is an essential building block for solving dense…

The Gromov-Wasserstein (GW) framework adapts ideas from optimal transport to allow for the comparison of probability distributions defined on different metric spaces. Scalable computation of GW distances and associated matchings on graphs…

Machine-learning force fields (MLFF) should be accurate, computationally and data efficient, and applicable to molecules, materials, and interfaces thereof. Currently, MLFFs often introduce tradeoffs that restrict their practical…

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…

During a geosteering operation the well path is intentionally adjusted in response to the new data acquired while drilling. To achieve consistent high-quality decisions, especially when drilling in complex environments, decision support…

In this work, we propose a machine learning-based approach to address a specific aspect of the Quantum Marginal Problem: reconstructing a global density matrix compatible with a given set of quantum marginals. Our method integrates a…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

We apply machine learning methods to build a time-domain model for gravitational waveforms from binary black hole mergers, called mlgw. The dimensionality of the problem is handled by representing the waveform's amplitude and phase using a…

The world of 2D materials is rapidly expanding with new discoveries of stackable and twistable layered systems composed of lattices of different symmetries, orbital character, and structural motifs. Often, however, it is not clear a priori…

Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…

Deep Metric Learning (DML) methods have been proven relevant for visual similarity learning. However, they sometimes lack generalization properties because they are trained often using an inappropriate sample selection strategy or due to…

Machine learning is rapidly accelerating materials and chemical discovery, but most current models target energies, forces, or selected molecular properties rather than the underlying many-body electronic structure. Learning…

We develop a recursive computational procedure to efficiently calculate the macroscopic dielectric function of multi-component metamaterials of arbitrary geometry and composition within the long wavelength approximation. Although the…

Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…

We report a successful combination of magnetic force linear response theory with quasiparticle self-consistent GW method. The self-consistently determined wavefunctions and eigenvalues can just be used for the conventional magnetic force…

Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…

Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge to economically compute forces using this technique. As a…

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the…

Machine learning (ML) techniques, in particular supervised regression algorithms, are a promising new way to use multiple observables to predict a cluster's mass or other key features. To investigate this approach we use the \textsc{MACSIS}…

Deep Gaussian processes (DGP) have appealing Bayesian properties, can handle variable-sized data, and learn deep features. Their limitation is that they do not scale well with the size of the data. Existing approaches address this using a…