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Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Deep learning has had remarkable success in robotic perception, but its data-centric nature suffers when it comes to generalizing to ever-changing environments. By contrast, physics-based optimization generalizes better, but it does not…
The dm_control software package is a collection of Python libraries and task suites for reinforcement learning agents in an articulated-body simulation. A MuJoCo wrapper provides convenient bindings to functions and data structures. The…
Classical molecular docking is fundamentally constrained by the combinatorial growth of ligand translational and rotational degrees of freedom, rendering exhaustive pose enumeration infeasible on classical hardware. This work introduces a…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
We present an updated version of PyQBench, an open-source Python library designed for benchmarking gate-based quantum computers, with a focus on certifying qubit von Neumann measurements. This version extends PyQBench's capabilities by…
Calibration of quantum devices is fundamental to successfully deploy quantum algorithms on current available quantum hardware. We present Qibocal, an open-source software library to perform calibration and characterization of…
Pattern matching is a powerful tool for symbolic computations, based on the well-defined theory of term rewriting systems. Application domains include algebraic expressions, abstract syntax trees, and XML and JSON data. Unfortunately, no…
Optimization techniques play an important role in several scientific and real-world applications, thus becoming of great interest for the community. As a consequence, a number of open-source libraries are available in the literature, which…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
Lexically-constrained NMT (LNMT) aims to incorporate user-provided terminology into translations. Despite its practical advantages, existing work has not evaluated LNMT models under challenging real-world conditions. In this paper, we focus…
We present EDIpack, an exact diagonalization package to solve generic quantum impurity problems. The algorithm includes a generalization of the look-up method introduced in [Lin, Gubernatis Comput. Phys., 7 (4) (1993), 400] and enables a…
The training of topic models for a multilingual environment is a challenging task, requiring the use of sophisticated algorithms, topic-aligned corpora, and manual evaluation. These difficulties are further exacerbated when the developer…
Numerical studies of lattice quantum field theories are conducted in finite spatial volumes, typically with cubic symmetry in the spatial coordinates. Motivated by these studies, this work presents a general algorithm to construct…
Despite significant advances in quantum computing across various domains, research on applying quantum approaches to language compositionality - such as modeling linguistic structures and interactions - remains limited. This gap extends to…
This paper introduces an algorithm designed to approximate quantum transformation matrix with a restricted number of gates by using the block decomposition technique. Addressing challenges posed by numerous gates in handling large qubit…
We present an object-oriented open-source framework for solving the dynamics of open quantum systems written in Python. Arbitrary Hamiltonians, including time-dependent systems, may be built up from operators and states defined by a quantum…
The time evolution operator plays a crucial role in the precise computation of chemical experiments on quantum computers and holds immense promise for advancing the fields of physical and computer sciences, with applications spanning…
Discrete translational symmetry plays a fundamental role in condensed matter physics and lattice gauge theories, enabling the analysis of systems that would otherwise be intractable. Despite this, many open problems remain. Quantum…