相关论文: TREXIO: A File Format and Library for Quantum Chem…

This paper provides a unique and to the best of our knowledge first-of-a-kind attempt to develop chemical processes that may contribute to the volume reduction of SMR TRISO-based fuels and aims at the eventual ability to reprocess the spent…

Categorical Query Language is an open-source query and data integration scripting language that can be applied to common challenges in the field of computational science. We discuss how the structure-preserving nature of CQL data migrations…

The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…

Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. Solving the electronic Schrodinger equation is the core…

Drug discovery is a time-consuming and expensive process, with traditional high-throughput and docking-based virtual screening hampered by low success rates and limited scalability. Recent advances in generative modelling, including…

The abundant demand for deep learning compute resources has created a renaissance in low precision hardware. Going forward, it will be essential for simulation software to run on this new generation of machines without sacrificing…

MFEM is an open-source, lightweight, flexible and scalable C++ library for modular finite element methods that features arbitrary high-order finite element meshes and spaces, support for a wide variety of discretization approaches and…

This paper presents an easy-to-use open-source software library for continuous-variable quantum key distribution (CV-QKD) systems. The library, written in C++, simplifies the crucial task of information reconciliation, ensuring that both…

Open3D is an open-source library that supports rapid development of software that deals with 3D data. The Open3D frontend exposes a set of carefully selected data structures and algorithms in both C++ and Python. The backend is highly…

Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…

As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…

Quantum computers are becoming a reality and numerous quantum computing applications with a near-term perspective (e.g., for finance, chemistry, machine learning, and optimization) and with a long-term perspective (e.g., for cryptography or…

TNQMetro is a numerical package written in Python for calculations of fundamental quantum bounds on measurement precision. Thanks to the usage of the tensor-network formalism it can beat the curse of dimensionality and provides an efficient…

We introduce SciWING, an open-source software toolkit which provides access to pre-trained models for scientific document processing tasks, inclusive of citation string parsing and logical structure recovery. SciWING enables researchers to…

C++QED is a framework for simulating open quantum dynamics in general. Historically, it has in the first place been developed for problems in moving-particle cavity QED, but since then has been applied in other fields as well. It is known…

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models…

Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way. It is intended to help beginners rapidly develop web-based…

Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software…

The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…

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,…