Related papers: QMCPy: A Python Software for Randomized Low-Discre…
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…
We present a mathematical framework for constructing and analyzing parallel algorithms for lattice Kinetic Monte Carlo (KMC) simulations. The resulting algorithms have the capacity to simulate a wide range of spatio-temporal scales in…
QuaPy is an open-source framework for performing quantification (a.k.a. supervised prevalence estimation), written in Python. Quantification is the task of training quantifiers via supervised learning, where a quantifier is a predictor that…
We propose a fault-tolerant quantum computation scheme that is broadly applicable to quantum low-density parity-check (qLDPC) codes. The scheme achieves constant qubit overhead and a time overhead of $O(d^{a+o(1)})$ for any $[[n,k,d]]$…
FermiQCD is a C++ library for fast development of parallel Lattice Quantum Field Theory computations. It has been developed following a top-down fully Object Oriented design approach with focus on simplicity of use. FermiQCD includes: a…
To execute scientific computing programs such as deep learning at high speed, GPU acceleration is a powerful option. With the recent advancements in web technologies, interfaces like WebGL and WebGPU, which utilize GPUs on the client side…
By facilitating the generation of samples from arbitrary probability distributions, Markov Chain Monte Carlo (MCMC) is, arguably, \emph{the} tool for the evaluation of Bayesian inference problems that yield non-standard posterior…
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital spaces. Procedures for their derivation and implementation…
We develop a general framework for estimating the $L_\infty(\mathbb{T}^d)$ error for the approximation of multivariate periodic functions belonging to specific reproducing kernel Hilbert spaces (RHKS) using approximants that are…
Quantum error mitigation (QEM) has been proposed as a class of hardware-friendly error suppression techniques. While QEM has been primarily studied for mitigating errors in the estimation of expectation values of observables, recent works…
Quasi-Monte Carlo (QMC) integration of output functionals of solutions of the diffusion problem with a log-normal random coefficient is considered. The random coefficient is assumed to be given by an exponential of a Gaussian random field…
The supercomputing platforms available for high performance computing based research evolve at a great rate. However, this rapid development of novel technologies requires constant adaptations and optimizations of the existing codes for…
We present a novel hybrid quantum-classical neural network architecture for fraud detection that integrates a classical Long Short-Term Memory (LSTM) network with a variational quantum circuit. By leveraging quantum phenomena such as…
We present a unified framework for quantum sensitivity sampling, extending the advantages of quantum computing to a broad class of classical approximation problems. Our unified framework provides a streamlined approach for constructing…
Maximum simulated likelihood estimation of mixed multinomial logit (MMNL) or probit models requires evaluation of a multidimensional integral. Quasi-Monte Carlo (QMC) methods such as shuffled and scrambled Halton sequences and modified…
Quasi-Monte Carlo (QMC) rules $1/N \sum_{n=0}^{N-1} f(\boldsymbol{y}_n A)$ can be used to approximate integrals of the form $\int_{[0,1]^s} f(\boldsymbol{y} A) \,\mathrm{d} \boldsymbol{y}$, where $A$ is a matrix and $\boldsymbol{y}$ is row…
Quantum computers show promise to solve select problems otherwise intractable on classical computers. However, noisy intermediate-scale quantum (NISQ) era devices are currently prone to various sources of error. Quantum error correction…
Automatic cubatures approximate integrals to user-specified error tolerances. For high dimensional problems, it is difficult to adaptively change the sampling pattern to focus on peaks because peaks can hide more easily in high dimensional…
Many machine learning problems optimize an objective that must be measured with noise. The primary method is a first order stochastic gradient descent using one or more Monte Carlo (MC) samples at each step. There are settings where…
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation…