相关论文: PyLRO: A Python Calculator for Analyzing Long Rang…

We present a novel method to combine QCD calculations at next-to-next-to-leading order (NNLO) with parton shower (PS) simulations, that can be applied to the production of heavy systems in hadronic collisions, such as colour singlets or a…

X-ray crystallography, NMR (Nuclear Magnetic Resonance) spectroscopy, and dual polarization interferometry, etc are indeed very powerful tools to determine the 3D structures of proteins (including the membrane proteins), though they are…

This article introduces PlaCo, a software framework designed to simplify the formulation and solution of Quadratic Programming (QP)-based planning and control problems for robotic systems. PlaCo provides a high-level interface that…

Reduced basis methods are projection-based model order reduction techniques for reducing the computational complexity of solving parametrized partial differential equation problems. In this work we discuss the design of pyMOR, a freely…

We introduce PineAPPL, a library that produces fast-interpolation grids of physical cross sections, computed with a general-purpose Monte Carlo generator, accurate to fixed order in the strong, electroweak, and combined strong-electroweak…

A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…

The analysis of high-dimensional sparse data is becoming increasingly popular in many important domains. However, real-world sparse tensors are challenging to process due to their irregular shapes and data distributions. We propose the…

Broken symmetries in solids involving higher order multipolar degrees of freedom are historically referred to as "hidden orders" due to the formidable task of detecting them with conventional probes. Examples of such hidden orders include…

We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…

Parallel coordinates plot (PCP) is an excellent tool for multivariate visualization and analysis, but it may fail to reveal inherent structures for datasets with a large number of items. In this paper, we propose a suite of novel…

In this paper, a parametric model order reduction (pMOR) technique is proposed to find a simplified system representation of a large-scale and complex thermal system. The main principle behind this technique is that any change of the…

Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within…

Pyserini is an easy-to-use Python toolkit that supports replicable IR research by providing effective first-stage retrieval in a multi-stage ranking architecture. Our toolkit is self-contained as a standard Python package and comes with…

Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical interatomic potentials. The SRO parameter defined by Cowley…

Cryo-electron tomography (cryo-ET) is uniquely suited to precisely localize macromolecular complexes in situ, that is in a close-to-native state within their cellular compartments, in three-dimensions at high resolution. Point pattern…

Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…

Spline functions have long been used in numerically solving differential equations. Recently it revives as isogeometric analysis, which uses NURBS for both parametrization and element functions. In this paper, we introduce some multivariate…

We present the pyerrors python package for statistical error analysis of Monte Carlo data. Linear error propagation using automatic differentiation in an object oriented framework is combined with the $\Gamma$-method for a reliable…

This article presents an innovative open-source software named ModelFLOWs-app, written in Python, which has been created and tested to generate precise and robust hybrid reduced order models (ROMs) fully data-driven. By integrating modal…

MatchingTools is a Python library for doing symbolic calculations in effective field theory. It provides the tools to construct general models by defining their field content and their interaction Lagrangian. Once a model is given, the…