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Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
Spatial transcriptomics (ST) has revolutionised transcriptomics analysis by preserving tissue architecture, allowing researchers to study gene expression in its native spatial context. However, despite its potential, ST still faces…
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…
The main objective of quantum simulation is an in-depth understanding of many-body physics. It is important for fundamental issues (quantum phase transitions, transport, . . . ) and for the development of innovative materials. Analytic…
Quantum machine learning (QML) seeks to exploit the intrinsic properties of quantum mechanical systems, including superposition, coherence, and quantum entanglement for classical data processing. However, due to the exponential growth of…
The increasing demand for spatial audio in applications such as virtual reality, immersive media, and spatial audio research necessitates robust solutions to generate binaural audio data sets for use in testing and validation. Binamix is an…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
This paper introduces Eilmer, a general-purpose open-source compressible flow solver developed at the University of Queensland, designed to support research calculations in hypersonics and high-speed aerothermodynamics. Eilmer has a broad…
Supersymmetric models are grounded in the intriguing concept of a hypothetical symmetry that relates bosonic and fermionic particles. This symmetry has profound implications, offering valuable extensions to the Standard Model of particle…
We present Brax, an open source library for rigid body simulation with a focus on performance and parallelism on accelerators, written in JAX. We present results on a suite of tasks inspired by the existing reinforcement learning…
Dynamical correlation functions are essential for characterizing the response of the quantum many-body systems to the external perturbation. As their calculation is classically intractible in general, quantum algorithms are promising in…
This paper presents hep-aid, a modular Python library conceived for utilising, implementing, and developing parameter scan algorithms. Originally devised for sample-efficient, multi-objective active search approaches in computationally…
This thesis details a Python-based software designed to calculate the Jones polynomial, a vital mathematical tool from Knot Theory used for characterizing the topological and geometrical complexity of curves in \( \mathbb{R}^3 \), which is…
This work introduces a new software package `Sesame' for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain…
Symbolic encoding has been used in multi-operator learning as a way to embed additional information for distinct time-series data. For spatiotemporal systems described by time-dependent partial differential equations, the equation itself…
We present lrux, a JAX-based software package for fast low-rank updates of determinants and Pfaffians, targeting the dominant computational bottleneck in various quantum Monte Carlo (QMC) algorithms. The package implements efficient…
The open-source PyNX toolkit [Favre-Nicolin et al (2011) arXiv:1010.2641, Mandula et al (2016)] has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical…
While general quantum many-body systems require exponential resources to be simulated on a classical computer, systems of non-interacting fermions can be simulated exactly using polynomially scaling resources. Such systems may be of…
A new open source tool for fluid simulation of multi-component plasmas is presented, based on a flexible software design that is applicable to scientific simulations in a wide range of fields. This design enables the same code to be…
Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…