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

6D object pose estimation is crucial for robotic perception and precise manipulation. Occlusion and incomplete object visibility are common challenges in this task, but existing pose refinement methods often struggle to handle these issues…

Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic…

The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…

Powerful detectors at modern experimental facilities routinely collect data at multiple GB/s. Online analysis methods are needed to enable the collection of only interesting subsets of such massive data streams, such as by explicitly…

We present a machine-learning approach, based on normalizing flows, for modelling atomic solids. Our model transforms an analytically tractable base distribution into the target solid without requiring ground-truth samples for training. We…

Flow models are effective at progressively generating realistic images, but they generally struggle to capture long-range dependencies during the generation process as they compress all the information from previous time steps into a single…

Normalising flows are generative models that transform a complex density into a simpler density through the use of bijective transformations enabling both density estimation and data generation from a single model. %However, the requirement…

Many computational databases emerged over the last five years that report material properties calculated with density functional theory. The properties in these databases are commonly calculated to a precision that is set by choice of the…

In a context of ever-growing worldwide communication traffic, cloud service providers aim at deploying scalable infrastructures to address heterogeneous needs. Part of the network infrastructure, FPGAs are tailored to guarantee low-latency…

This paper introduces a new model for highly accurate distribution voltage solutions, coined as a parameterized linear power flow model. The proffered model is grounded on a physical model of linear power flow equations, and uses…

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…

This technical note describes the FluidFlower concept, a new laboratory infrastructure for geological carbon storage research. The highly controlled and adjustable system produces a strikingly visual physical ground truth of studied…

Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…

Solving flow through porous media is a crucial step in the topology optimisation of cold plates, a key component in modern thermal management. Traditional computational fluid dynamics (CFD) methods, while accurate, are often prohibitively…

Machine learning techniques are increasingly used to predict material behavior in scientific applications and offer a significant advantage over conventional numerical methods. In this work, an Artificial Neural Network (ANN) model is used…

We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…

Human action-reaction synthesis, a fundamental challenge in modeling causal human interactions, plays a critical role in applications ranging from virtual reality to social robotics. While diffusion-based models have demonstrated promising…

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…

Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…

We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…