相关论文: SurfFlow: high-throughput surface energy calculati…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for…

Progress in science is deeply bound to the effective use of high-performance computing infrastructures and to the efficient extraction of knowledge from vast amounts of data. Such data comes from different sources that follow a cycle…

Deep learning-based generative models have emerged as powerful tools for modeling complex data distributions and generating high-fidelity samples, offering a transformative approach to efficiently explore the configuration space of…

To enable materials databases supporting computational and experimental research, it is critical to develop platforms that both facilitate access to the data and provide the tools used to generate/analyze it - all while considering the…

In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic…

Therapeutic peptides show promise in targeting previously undruggable binding sites, with recent advancements in deep generative models enabling full-atom peptide co-design for specific protein receptors. However, the critical role of…

Complex algebraic calculations can be performed by reconstructing analytic results from numerical evaluations over finite fields. We describe FiniteFlow, a framework for defining and executing numerical algorithms over finite fields and…

The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters…

Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated…

Unlike their line-based counterparts, surface-based techniques have yet to be thoroughly investigated in flow visualization due to their significant placement, speed, perception, and evaluation challenges. This paper presents SurfPatch, a…

Numerical algorithms and computational tools are instrumental in navigating and addressing complex simulation and data processing tasks. The exponential growth of metadata and parameter-driven simulations has led to an increasing demand for…

FiniteFlow is a public framework for defining and executing numerical algorithms over finite fields and reconstructing multivariate rational functions. The framework allows to build complex algorithms by combining basic building blocks into…

Numerical simulations of flows are required for numerous applications, and are usually carried out using shallow water equations. We describe the FullSWOF software which is based on up-to-date finite volume methods and well-balanced schemes…

Finding a suitable layout represents a crucial task for diverse applications in graphic design. Motivated by simpler and smoother sampling trajectories, we explore the use of Flow Matching as an alternative to current diffusion-based layout…

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery)…

Although many deep-learning-based super-resolution approaches have been proposed in recent years, because no ground truth is available in the inference stage, few can quantify the errors and uncertainties of the super-resolved results. For…

GAMMA_FLOW is an open-source Python package for real-time analysis of spectral data. It supports classification, denoising, decomposition, and outlier detection of both single- and multi-component spectra. Instead of relying on large,…

The paper presents a workflow for fast pore-scale simulation of single-phase flow in tight reservoirs typically characterized by low, multiscale porosity. Multiscale porosity implies that the computational domain contains porous voxels…

We present PDFFlow, a new software for fast evaluation of parton distribution functions (PDFs) designed for platforms with hardware accelerators. PDFs are essential for the calculation of particle physics observables through Monte Carlo…