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An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and…
Runko is a new open-source plasma simulation framework implemented in C++ and Python. It is designed to function as an easy-to-extend general toolbox for simulating astrophysical plasmas with different theoretical and numerical models.…
The advancement of machine learning and the availability of large-scale reaction datasets have accelerated the development of data-driven models for computer-aided synthesis planning (CASP) in the past decade. Here, we detail the newest…
Theano is a Python library that allows to define, optimize, and evaluate mathematical expressions involving multi-dimensional arrays efficiently. Since its introduction, it has been one of the most used CPU and GPU mathematical compilers -…
We present lambeq, the first high-level Python library for Quantum Natural Language Processing (QNLP). The open-source toolkit offers a detailed hierarchy of modules and classes implementing all stages of a pipeline for converting sentences…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
With the potential of quantum algorithms to solve intractable classical problems, quantum computing is rapidly evolving and more algorithms are being developed and optimized. Expressing these quantum algorithms using a high-level language…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
Quantum computing exploits quantum phenomena such as superposition and entanglement to realize a form of parallelism that is not available to traditional computing. It offers the potential of significant computational speed-ups in quantum…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
Exploiting the properties of quantum information to the benefit of machine learning models is perhaps the most active field of research in quantum computation. This interest has supported the development of a multitude of software…
As the field of Quantum Computing continues to grow, so too has the general public's interest in testing some of the publicly available quantum computers. However, many might find learning all of the supplementary information that goes into…
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware…
Integrating deep learning techniques, particularly language models (LMs), with knowledge representation techniques like ontologies has raised widespread attention, urging the need of a platform that supports both paradigms. Although…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El…
We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of…
Non-Markovian dynamics arising from the strong coupling of a system to a structured environment is essential in many applications of quantum mechanics and emerging technologies. Deriving an accurate description of general quantum dynamics…
Programmable arrays of hundreds of Rydberg atoms have recently enabled the exploration of remarkable phenomena in many-body quantum physics. In addition, the development of high-fidelity quantum gates are making them promising architectures…