相关论文: GMP-Featurizer: A parallelized Python package for …

The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated $\pi$-electron systems, and its current applications and limitations are discussed. From its…

The Poisson-Fermi model is an extension of the classical Poisson-Boltzmann model to include the steric and correlation effects of ions and water treated as nonuniform spheres in aqueous solutions. Poisson-Boltzmann electrostatic…

The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…

A generalized Gaussian process model (GGPM) is a unifying framework that encompasses many existing Gaussian process (GP) models, such as GP regression, classification, and counting. In the GGPM framework, the observation likelihood of the…

The problem of quantizing a circularly-symmetric complex Gaussian random variable is considered. For this purpose, we design two non-uniform quantizers, a high-rate-, and a Lloyd-Max-, quantizer that are both based on the (golden angle)…

Probabilistic programming (PP) allows flexible specification of Bayesian statistical models in code. PyMC3 is a new, open-source PP framework with an intutive and readable, yet powerful, syntax that is close to the natural syntax…

Probabilistic graphical models (PGMs) serve as a powerful framework for modeling complex systems with uncertainty and extracting valuable insights from data. However, users face challenges when applying PGMs to their problems in terms of…

A graphical user interface (GUI) software is provided for lattice QCD simulations, aimed at streamlining the process. The current version of the software employs the Metropolis algorithm with the Wilson gauge action. It is implemented in…

This article introduces the pammtools package, which facilitates data transformation, estimation and interpretation of Piece-wise exponential Additive Mixed Models. A special focus is on time-varying effects and cumulative effects of…

The Python package fluidfft provides a common Python API for performing Fast Fourier Transforms (FFT) in sequential, in parallel and on GPU with different FFT libraries (FFTW, P3DFFT, PFFT, cuFFT). fluidfft is a comprehensive FFT framework…

Usage of multiprocessor and multicore computers implies parallel programming. Tools for preparing parallel programs include parallel languages and libraries as well as parallelizing compilers and convertors that can perform automatic…

Gaussian process (GP) inference in Python is dominated by libraries such as GPyTorch and GPflow, which are built on deep-learning frameworks and inherit their dispatch overhead and dependency footprint. We present LightGP, a dependency-free…

The functional renormalisation group (fRG) has evolved into a versatile tool in condensed matter theory for studying important aspects of correlated electron systems. Practical applications of the method often involve a high numerical…

ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity…

Gaussian process fitting, or kriging, is often used to create a model from a set of data. Many available software packages do this, but we show that very different results can be obtained from different packages even when using the same…

Python is rapidly becoming the lingua franca of machine learning and scientific computing. With the broad use of frameworks such as Numpy, SciPy, and TensorFlow, scientific computing and machine learning are seeing a productivity boost on…

In this paper, we introduce the Python framework PyMGRIT, which implements the multigrid-reduction-in-time (MGRIT) algorithm for solving the (non-)linear systems arising from the discretization of time-dependent problems. The MGRIT…

Continuous glucose monitoring (CGM) systems provide real-time, dynamic glucose information by tracking interstitial glucose values throughout the day (typically values are recorded every 5 minutes). CGMs are commonly used in diabetes…

Magboltz is widely used to compute electron transport properties in gas mixtures for detector applications. Its text-based workflow, however, can be a barrier for routine use, especially for users who are not already familiar with the…

Graphics processing units (GPU) had evolved from a specialized hardware capable to render high quality graphics in games to a commodity hardware for effective processing blocks of data in a parallel schema. This evolution is particularly…