相关论文: High-Throughput ab-initio Dilute Solute Diffusion …

In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…

HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…

Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…

The extensive amounts of data required for training deep neural networks pose significant challenges on storage and transmission fronts. Dataset distillation has emerged as a promising technique to condense the information of massive…

Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…

This paper explores the utility of diffusion-based models for anomaly detection, focusing on their efficacy in identifying deviations in both compact and high-resolution datasets. Diffusion-based architectures, including Denoising Diffusion…

Diffusion in ternary, multiphase systems was studied theoretically and experimentally in Ni-Cr-Al system at 1200C. The samples were prepared by the multiple method. It has been shown that the method allows obtaining good quality, planar,…

Dataset distillation offers a lightweight synthetic dataset for fast network training with promising test accuracy. To imitate the performance of the original dataset, most approaches employ bi-level optimization and the distillation space…

Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…

Until recently, it was textbook knowledge that the diffusion coefficients could not be estimated in a multi-component system following the widely practised diffusion couple method. The recently proposed constrained diffusion couple methods…

[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…

Multi-target detection (MTD) is the problem of estimating an image from a large, noisy measurement that contains randomly translated and rotated copies of the image. Motivated by the single-particle cryo-electron microscopy technology, we…

In recent years roboticists have achieved remarkable progress in solving increasingly general tasks on dexterous robotic hardware by leveraging high capacity Transformer network architectures and generative diffusion models. Unfortunately,…

Recovering a 3D human mesh from a single RGB image is a challenging task due to depth ambiguity and self-occlusion, resulting in a high degree of uncertainty. Meanwhile, diffusion models have recently seen much success in generating…

Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…

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…

Diffusion models have demonstrated remarkable generation quality but at the cost of numerous function evaluations. Recently, advanced ODE-based solvers have been developed to mitigate the substantial computational demands of…

Generative AI has seen remarkable growth over the past few years, with diffusion models being state-of-the-art for image generation. This study investigates the use of diffusion models in generating artificial data generation for electronic…

Diffusion models (DMs) have demonstrated exceptional generative capabilities across various domains, including image, video, and so on. A key factor contributing to their effectiveness is the high quantity and quality of data used during…

Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and improvement upon ODAC23 (Sriram et al., ACS Central Science, 10…