相关论文: The AFLOW Standard for High-Throughput Materials S…

The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically…

DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

Under extreme operating conditions, characterized by high particle multiplicity and heavily overlapping shower energy deposits, classical particle flow algorithms encounter pronounced limitations in resolution, efficiency, and accuracy. To…

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors…

The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…

Optical flow estimation is a fundamental and long-standing visual task. In this work, we present a novel method, dubbed HMAFlow, to improve optical flow estimation in challenging scenes, particularly those involving small objects. The…

Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…

Optical flow estimation is essential for video processing tasks, such as restoration and action recognition. The quality of videos is constantly increasing, with current standards reaching 8K resolution. However, optical flow methods are…

Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…

In High Energy Physics experiments Particle Flow (PFlow) algorithms are designed to provide an optimal reconstruction of the nature and kinematic properties of the particles produced within the detector acceptance during collisions. At 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…

Here I introduce an automatic approach to determine the material flow patterns during deformation process using artificial neural networks (ANN). Since deriving and calibrating complex mathematical models for prediction of power…

Structure determination workloads in neutron diffractometry are computationally expensive and routinely require several hours to many days to determine the structure of a material from its neutron diffraction patterns. The potential for…

Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…

In this work, we present a new approach to high level synthesis (HLS), where high level functions are first mapped to an architectural template, before hardware synthesis is performed. As FPGA platforms are especially suitable for…

The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…

Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…

Agentic workflows in large language model systems integrate retrieval, reasoning, and memory, but existing frameworks suffer from scalability and reproducibility limitations due to fragmented data orchestration, serialization overhead, and…