相关论文: Pythonic Black-box Electronic Structure Tool (PyBE…

In deterministic optimization, it is typically assumed that all problem parameters are fixed and known. In practice, however, some parameters may be a priori unknown but can be estimated from contextual information. A typical…

Quantum state tomography (QST) is typically performed from a frequentist viewpoint using maximum likelihood estimation (MLE) which seeks to find the best plausible state consistent with the data by maximizing a likelihood function /…

PyEOC is an open-source Python code for determining electro-optic (EO) coefficients of thin-film materials from the static and dynamic reflectivity measurements. It uses the experimental results, the transfer-matrix method and implements a…

Scikit-HEP is a community-driven and community-oriented project with the goal of providing an ecosystem for particle physics data analysis in Python. Scikit-HEP is a toolset of approximately twenty packages and a few "affiliated" packages.…

This work presents the new template matching capabilities implemented in Pyxem, an open source Python library for analyzing four-dimensional scanning transmission electron microscopy (4D-STEM) data. Template matching is a brute force…

Artificial intelligence (AI) is increasingly central to understanding how the brain processes information. However, the integration of neuroscience and modern AI is bottlenecked by a fragmented software ecosystem. Current tools are siloed…

Focused optical fields are key to a multitude of applications involving light-matter interactions, such as optical microscopy, single-molecule spectroscopy, optical tweezers, lithography, or quantum coherent control. A detailed vectorial…

We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…

Background and Objective: Deep learning enables tremendous progress in medical image analysis. One driving force of this progress are open-source frameworks like TensorFlow and PyTorch. However, these frameworks rarely address issues…

The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…

Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…

Analysis of emission lines in gaseous nebulae yields direct measures of physical conditions and chemical abundances and is the cornerstone of nebular astrophysics. Although the physical problem is conceptually simple, its practical…

pynucastro is a python library that provides visualization and analyze techniques to classify, construct, and evaluate nuclear reaction rates and networks. It provides tools that allow users to determine the importance of each rate in the…

Ease of access to data, tools and models expedites scientific research. In structural biology there are now numerous open repositories of experimental and simulated datasets. Being able to easily access and utilise these is crucial for…

Automated analysis of high-resolution transmission electron microscopy (HRTEM) images is increasingly essential for advancing research in organic electronics, where precise characterization of nanoscale crystal structures is crucial for…

This paper introduces PyMatching, a fast open-source Python package for decoding quantum error-correcting codes with the minimum-weight perfect matching (MWPM) algorithm. PyMatching includes the standard MWPM decoder as well as a variant,…

We present PyQUBO, an open-source, Python library for constructing quadratic unconstrained binary optimizations (QUBOs) from the objective functions and the constraints of optimization problems. PyQUBO enables users to prepare QUBOs or…

We present pySEOBNR, a Python package for gravitational-wave (GW) modeling developed within the effective-one-body (EOB) formalism. The package contains an extensive framework to generate state-of-the-art inspiral-merger-ringdown waveform…

Shape-constrained nonparametric regression is a growing area in econometrics, statistics, operations research, machine learning and related fields. In the field of productivity and efficiency analysis, recent developments in the…

We present a new software pipeline -- PyMorph -- for automated estimation of structural parameters of galaxies. Both parametric fits through a two dimensional bulge disk decomposition as well as structural parameter measurements like…