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

We present Trieste, an open-source Python package for Bayesian optimization and active learning benefiting from the scalability and efficiency of TensorFlow. Our library enables the plug-and-play of popular TensorFlow-based models within…

Mixture models are powerful statistical models used in many applications ranging from density estimation to clustering and classification. When dealing with mixture models, there are many issues that the experimenter should be aware of and…

Despite the explosion of interest in healthcare AI research, the reproducibility and benchmarking of those research works are often limited due to the lack of standard benchmark datasets and diverse evaluation metrics. To address this…

We present PySCo, a fast and user-friendly Python library designed to run cosmological $N$-body simulations across various cosmological models, such as $\Lambda$CDM and $w_0w_a$CDM, and alternative theories of gravity, including $f(R)$,…

We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…

PEPit is a Python package aiming at simplifying the access to worst-case analyses of a large family of first-order optimization methods possibly involving gradient, projection, proximal, or linear optimization oracles, along with their…

This paper introduces mFST, a new Python library for working with Finite-State Machines based on OpenFST. mFST is a thin wrapper for OpenFST and exposes all of OpenFST's methods for manipulating FSTs. Additionally, mFST is the only Python…

We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…

$\textit{Pymc-learn}$ is a Python package providing a variety of state-of-the-art probabilistic models for supervised and unsupervised machine learning. It is inspired by $\textit{scikit-learn}$ and focuses on bringing probabilistic machine…

Even todays most advanced machine learning models are easily fooled by almost imperceptible perturbations of their inputs. Foolbox is a new Python package to generate such adversarial perturbations and to quantify and compare the robustness…

We introduce \texttt{pycobra}, a Python library devoted to ensemble learning (regression and classification) and visualisation. Its main assets are the implementation of several ensemble learning algorithms, a flexible and generic interface…

We present an updated version of PyQBench, an open-source Python library designed for benchmarking gate-based quantum computers, with a focus on certifying qubit von Neumann measurements. This version extends PyQBench's capabilities by…

For building successful Machine Learning (ML) systems, it is imperative to have high quality data and well tuned learning models. But how can one assess the quality of a given dataset? And how can the strengths and weaknesses of a model on…

Bayesian Networks (BNs) are used in various fields for modeling, prediction, and decision making. pgmpy is a python package that provides a collection of algorithms and tools to work with BNs and related models. It implements algorithms for…

Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…

A common technique in the study of complex quantum-mechanical systems is to reduce the number of degrees of freedom in the Hamiltonian by using quasi-degenerate perturbation theory. While the Schrieffer--Wolff transformation achieves this…

In modern-day astronomy, near-infrared, optical, and ultraviolet spectroscopy are indispensable for studying a wide range of phenomena, from measuring black hole masses to analyzing chemical abundances in stellar atmospheres. However,…

imbalanced-ensemble, abbreviated as imbens, is an open-source Python toolbox for leveraging the power of ensemble learning to address the class imbalance problem. It provides standard implementations of popular ensemble imbalanced learning…

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…

We present an open-source tensor network Python library for quantum many-body simulations. At its core is an abelian-symmetric tensor, implemented as a sparse block structure managed by logical layer on top of dense multi-dimensional array…