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Hagen-Henrik Kowalski

Publications and source records attributed to Hagen-Henrik Kowalski.

4 recordsLinked to original sources

Encoding Numerical Data for Generative Quantum Machine Learning

Generative quantum machine learning models are trained to deduce the probability distribution underlying a given dataset, and to produce new, synthetic samples from it. The majority of such models proposed in the literature, like the Quantum Circuit Born Machine (QCBM), fundamentally work on a binary level. Real-world data, however, is often numeric, requiring the models to translate between binary and continuous representations. We analyze how this transition influences the performance of quantum models and show that it requires the models to learn correlations that are solely an artifact of the way the data is encoded, and not related to the data itself. At the same time, structure of the original data, like continuity, can be obscured in the binary representation, hindering generalization. To mitigate these effects, we propose a strategy based on Gray-codes that can be implemented with essentially no overhead, conserves structures in the data, and avoids artificial correlations in situations in which the standard approach creates them. Considering datasets drawn from various low-dimensional probability distributions, we verify that, in most cases, QCBMs using the reflected Gray code learn faster and more accurately than those with standard binary code. This shows that, as complement to specifically tailored circuit ansätze or data pre-processing, binary encodings can be used to introduce inductive biases into generative machine learning models.

quant-ph↗

Roadmap on Advancements of the FHI-aims Software Package

Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any level that follows. The software package FHI-aims has proven to be a game changer for accurate free-energy calculations because of its scalability, numerical precision, and its efficient handling of density functional theory (DFT) with hybrid functionals and van der Waals interactions. It treats molecules, clusters, and extended systems (solids and liquids) on an equal footing. Besides DFT, FHI-aims also includes quantum-chemistry methods, descriptions for excited states and vibrations, and calculations of various types of transport. Recent advancements address the integration of FHI-aims into an increasing number of workflows and various artificial intelligence (AI) methods. This Roadmap describes the state-of-the-art of FHI-aims and advancements that are currently ongoing or planned.

cond-mat.mtrl-sci↗

Interpolating Parametrized Quantum Circuits using Blackbox Queries

This article focuses on developing classical surrogates for parametrized quantum circuits using interpolation via (trigonometric) polynomials. We develop two algorithms for the construction of such surrogates and prove performance guarantees. The constructions are based on circuit evaluations which are blackbox in the sense that no structural specifics of the circuits are exploited. While acknowledging the limitations of the blackbox approach compared to whitebox evaluations, which exploit specific circuit properties, we demonstrate scenarios in which the blackbox approach might prove beneficial. Sample applications include but are not restricted to the approximation of VQEs and the alleviaton of the barren plateau problem.

quant-ph↗

Denoising Gradient Descent in Variational Quantum Algorithms

In this article we introduce an algorithm for mitigating the adverse effects of noise on gradient descent in variational quantum algorithms. This is accomplished by computing a {\emph{regularized}} local classical approximation to the objective function at every gradient descent step. The computational overhead of our algorithm is entirely classical, i.e., the number of circuit evaluations is exactly the same as when carrying out gradient descent using the parameter-shift rules. We empirically demonstrate the advantages offered by our algorithm on randomized parametrized quantum circuits.

quant-ph↗