Related papers: PyEquIon: A Python Package For Automatic Speciatio…
Most anomaly detection systems output scores rather than calibrated decisions, leaving practitioners to choose thresholds heuristically and without clear statistical interpretation. Conformal anomaly detection addresses this limitation by…
radioactivedecay is a Python package for radioactive decay modelling. It contains functions to fetch decay data, define inventories of nuclides and perform decay calculations. The default nuclear decay dataset supplied with radioactivedecay…
In this paper, we introduce eipy--an open-source Python package for developing effective, multi-modal heterogeneous ensembles for classification. eipy simultaneously provides both a rigorous, and user-friendly framework for comparing and…
We present a modular Python library for computing many-body hydrodynamic and phoretic interactions between spherical active particles in suspension, when these are given by solutions of the Stokes and Laplace equations. Underpinning the…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
An open-source and modular Python package, Catalight, is developed and demonstrated to automate (photo)catalysis measurements. (Photo)catalysis experiments require studying several parameters to evaluate performance, including temperature,…
The mathematical model describing the stationary natural pH-gradient arising under the action of an electric field in an aqueous solution of ampholytes (amino acids) is constructed and investigated. The model is a part of a more general…
We have developed PyTIE (Python Topological Indices Expressions) which is defined as the collections of Python packages such as PyTIE D, PyTIE DS, PyTIE SMS DE, and PyTIE SMS DSE, which are open-source software packages and cross-platform…
Dynamically typed languages such as Python have become very popular. Among other strengths, Python's dynamic nature and its straightforward linking to native code have made it the de-facto language for many research areas such as Artificial…
Dealing with biased data samples is a common task across many statistical fields. In survey sampling, bias often occurs due to unrepresentative samples. In causal studies with observational data, the treated versus untreated group…
aeon is a unified Python 3 library for all machine learning tasks involving time series. The package contains modules for time series forecasting, classification, extrinsic regression and clustering, as well as a variety of utilities,…
eQuilibrator (equilibrator.weizmann.ac.il) is a calculator for biochemical equilibrium constants and Gibbs free energies, originally designed as a web-based interface. While the website now counts ${\sim}1000$ distinct monthly users, its…
This paper describes PyOED, a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit…
Natural microbial communities contain hundreds to thousands of interacting species. For this reason, computational simulations are playing an increasingly important role in microbial ecology. In this manuscript, we present a new…
Expert prior elicitation plays a critical role in Bayesian analysis by enabling the specification of prior distributions that reflect domain knowledge. However, expert knowledge often refers to observable quantities rather than directly to…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…
The (py)LIon package is a set of tools to simulate the classical trajectories of ensembles of ions in electrodynamic traps. Molecular dynamics simulations are performed using LAMMPS, an efficient and feature-rich program. (py)LIon has been…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
Aequitas Flow is an open-source framework and toolkit for end-to-end Fair Machine Learning (ML) experimentation, and benchmarking in Python. This package fills integration gaps that exist in other fair ML packages. In addition to the…