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

The TraX Engine is an advanced data processing tool developed by ADVACAM in collaboration with the European Space Agency (ESA), specifically designed for analyzing data from Timepix detectors equipped with various sensor materials (Si,…

We present FlowMO: an open-source Python library for molecular property prediction with Gaussian Processes. Built upon GPflow and RDKit, FlowMO enables the user to make predictions with well-calibrated uncertainty estimates, an output…

This pedagogical article elucidates the fundamentals of trapped-ion quantum computing, which is one of the potential platforms for constructing a scalable quantum computer. The evaluation of a trapped-ion system's viability for quantum…

nimCSO is a high-performance tool implementing several methods for selecting components (data dimensions) in compositional datasets, which optimize the data availability and density for applications such as machine learning. Making said…

Any quantum computing application, once encoded as a quantum circuit, must be compiled before being executable on a quantum computer. Similar to classical compilation, quantum compilation is a sequential process with many compilation steps…

In this paper, we introduce ChemicalX, a PyTorch-based deep learning library designed for providing a range of state of the art models to solve the drug pair scoring task. The primary objective of the library is to make deep drug pair…

Creating quantum algorithms is a difficult task, especially for computer scientist not used to quantum computing. But quantum algorithms often use similar elements. Thus, these elements provide proven solutions to recurring problems, i.e. a…

Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…

We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS…

Quantum optimal control includes the family of pulse-shaping algorithms that aim to unlock the full potential of a variety of quantum technologies. Our Quantum Optimal Control Suite (QuOCS) unites experimental focus and model-based…

Apache Calcite is a foundational software framework that provides query processing, optimization, and query language support to many popular open-source data processing systems such as Apache Hive, Apache Storm, Apache Flink, Druid, and…

The computational power increases over the past decades havegreatly enhanced the ability to simulate chemical reactions andunderstand ever more complex transformations. Tensor contractions are the fundamental computational building block of…

In this work we introduce Qumin, a novel quantum programming language with a focus on providing an easy to use, minimalist, high-level, and easily extensible platform for quantum programming. Qumin's design concentrates on encompassing the…

qPCF is a paradigmatic quantum programming language that ex- tends PCF with quantum circuits and a quantum co-processor. Quantum circuits are treated as classical data that can be duplicated and manipulated in flexible ways by means of a…

Quantum computing is a promising approach of computation that is based on equations from Quantum Mechanics. A simulator for quantum algorithms must be capable of performing heavy mathematical matrix transforms. The design of the simulator…

BLASFEO is a dense linear algebra library providing high-performance implementations of BLAS- and LAPACK-like routines for use in embedded optimization. A key difference with respect to existing high-performance implementations of BLAS is…

In this technical paper we introduce the Tensor Network Theory (TNT) library -- an open-source software project aimed at providing a platform for rapidly developing robust, easy to use and highly optimised code for TNT calculations. The…

Fueled by recent accomplishments in quantum computing hardware and software, an increasing number of problems from various application domains are being explored as potential use cases for this new technology. Similarly to classical…

Efficient encoding of classical data into quantum circuits is a critical challenge that directly impacts the scalability of quantum algorithms. In this work, we present an automated compilation framework for resource-aware quantum data…

Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…