We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove that the most us ...
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Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
A new paradigm for data science has emerged, with quantum data, quantum models, and quantum computational devices. This field, called quantum machine learning (QML), aims to achieve a speedup over traditional machine learning for data analysis. However, it ...
This thesis is situated at the crossroads between machine learning and control engineering. Our contributions are both theoretical, through proposing a new uncertainty quantification methodology in a kernelized context; and experimental, through investigat ...
The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...
The acquisition of survey responses is a crucial component in conducting research aimed at comprehending public opinion. However, survey data collection can be arduous, time-consuming, and expensive, with no assurance of an adequate response rate. In this ...
Despite the large body of academic work on machine learning security, little is known about the occurrence of attacks on machine learning systems in the wild. In this paper, we report on a quantitative study with 139 industrial practitioners. We analyze at ...
Quantum many-body control is a central milestone en route to harnessing quantum technologies. However, the exponential growth of the Hilbert space dimension with the number of qubits makes it challenging to classically simulate quantum many-body systems an ...
Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...
At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...
Over the past decade, interatomic potentials based on machine learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure calculations, they inherit ...
