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Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still…
QMetro++ is a Python package that provides a set of tools for identifying optimal estimation protocols that maximize quantum Fisher information (QFI). Optimization can be performed for arbitrary configurations of input states,…
High-energy physics phenomenology often requires linking multiple computational tools to evaluate observables, likelihoods, and experimental constraints across nontrivial parameter spaces. In this work, we introduce Jarvis-HEP, a…
Finite-state controllers (FSCs), such as plans with loops, are powerful and compact representations of action selection widely used in robotics, video games and logistics. There has been steady progress on synthesizing FSCs in deterministic…
In this paper, we introduce a new quantum circuit synthesis (QCS) framework, Qsyn, for developers to research, develop, test, experiment, and then contribute their QCS algorithms and tools to the framework. Our framework is more…
The recently proposed generalized epidemic modeling framework (GEMF) \cite{sahneh2013generalized} lays the groundwork for systematically constructing a broad spectrum of stochastic spreading processes over complex networks. This article…
PyECLOUD is a newly developed code for the simulation of the electron cloud (EC) build-up in particle accelerators. Almost entirely written in Python, it is mostly based on the physical models already used in the ECLOUD code but, thanks to…
FCMpy is an open source package in Python for building and analyzing Fuzzy Cognitive Maps. More specifically, the package allows 1) deriving fuzzy causal weights from qualitative data, 2) simulating the system behavior, 3) applying machine…
In the continuously evolving cloud computing and network environment, service function chain (SFC) plays a crucial role in implementing complex services in the network with its flexible deployment capabilities. To address the limitations of…
This monograph presents the design, implementation, and evaluation of Pyroclast, a modular high-performance Python framework for large-scale geodynamic simulations. Pyroclast addresses limitations of legacy geodynamics solvers, often…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
The finite element method offers attractive methods for the numerical solution of coupled field problems arising in sensors and actuator simulations of various physical domains, like electrodynamics, mechanics, and thermodynamics. With this…
Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel…
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or…
In this document, we briefly review the two-electron integral algorithms based on the range-separated algorithms and Fourier transform integral algorithms that are implement ed in the PySCF package. For each integral algorithm, we estimate…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
We present a computational framework for piecewise constant functions (PCFs) and use this for several types of computations that are useful in statistics, e.g., averages, similarity matrices, and so on. We give a linear-time,…
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface that is agnostic to the backend docking engine with which to…
A recently introduced text classifier, called SS3, has obtained state-of-the-art performance on the CLEF's eRisk tasks. SS3 was created to deal with risk detection over text streams and, therefore, not only supports incremental training and…
The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…