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Quantum entanglement is a captivating phenomenon in quantum physics, characterized by intricate and non-classical correlations between particles. This phenomenon plays a crucial role in quantum computing and measurement processes. In this…
It is now clear that the use of resilient encoding schemes will be required for any quantum computing device to be realised. However, quantum programmers of the future will not wish to be tied up in the particulars of such encoding schemes.…
In recent years, the research community has raised serious questions about the reproducibility of scientific work. In particular, since many studies include some kind of computing work, reproducibility is also a technological challenge, not…
Progress in quantum computing and networking depends on codesign across abstraction layers: device-level noise and heterogeneous hardware, algorithmic structure, and distributed classical control. We present QuantumSavory, an open-source…
We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-source machine learning library, and PySCF, an ab initio…
This is the manual of the first version of QEDtool, an object-oriented Python package that performs numerical quantum electrodynamics calculations, with focus on full state reconstruction in the internal degrees of freedom, correlations and…
Astrochemical modeling is needed for understanding the formation and evolution of interstellar molecules, and for extracting physical information from spectroscopic observations of interstellar clouds. The modeling usually involves handling…
Learning exchange correlation functionals, used in quantum chemistry calculations, from data has become increasingly important in recent years, but training such a functional requires sophisticated software infrastructure. For this reason,…
We present Qiskit Machine Learning (ML), a high-level Python library that combines elements of quantum computing with traditional machine learning. The API abstracts Qiskit's primitives to facilitate interactions with classical simulators…
Quantum technologies such as communications, computing, and sensing offer vast opportunities for advanced research and development. While an open-source ethos currently exists within some quantum technologies, especially in quantum computer…
We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an…
We present gradiend, an open-source Python package that operationalizes the GRADIEND method for learning feature directions from factual-counterfactual MLM and CLM gradients in language models. The package provides a unified workflow for…
Tuning hyperparameters for machine learning algorithms is a tedious task, one that is typically done manually. To enable automated hyperparameter tuning, recent works have started to use techniques based on Bayesian optimization. However,…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
The principles of automation and innovation serve as foundational elements for advancement in contemporary science and technology. Here, we introduce Pygen, an automation platform designed to empower researchers, technologists, and…
Quantum computing, albeit readily available as hardware or emulated on the cloud, is still far from being available in general regarding complex programming paradigms and learning curves. This vision paper introduces $Classi|Q\rangle$, a…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Quantum computing has the potential to surpass the capabilities of current classical computers when solving complex problems. Combinatorial optimization has emerged as one of the key target areas for quantum computers as problems found in…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
Almost all applications stop scaling at some point; those that don't are seldom performant when considering time to solution on anything but aspirational/unicorn resources. Recognizing these tradeoffs as well as greater user functionality…