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Benchmarking models via classical simulations is one of the main ways to judge ideas in quantum machine learning before noise-free hardware is available. However, the huge impact of the experimental design on the results, the small scales within reach today, as well as narratives influenced by the commercialisation of quantum technologies make it difficult to gain robust insights. To facilitate better decision-making we develop an open-source package based on the PennyLane software framework and use it to conduct a large-scale study that systematically tests 12 popular quantum machine learning models on 6 binary classification tasks used to create 160 individual datasets. We find that overall, out-of-the-box classical machine learning models outperform the quantum classifiers. Moreover, removing entanglement from a quantum model often results in as good or better performance, suggesting that "quantumness" may not be the crucial ingredient for the small learning tasks considered here. Our benchmarks also unlock investigations beyond simplistic leaderboard comparisons, and we identify five important questions for quantum model design that follow from our results.

There are two major approaches to building good machine learning algorithms: feeding lots of data into large models, or picking a model class with an ''inductive bias'' that suits the structure of the data. When taking the second approach as a starting point to design quantum algorithms for machine learning, it is important to understand how mathematical structures in quantum mechanics can lead to useful inductive biases in quantum models. In this work, we bring a collection of theoretical evidence from the Quantum Cognition literature to the field of Quantum Machine Learning to investigate how non-commutativity of quantum observables can help to learn data with ''order effects'', such as the changes in human answering patterns when swapping the order of questions in a survey. We design a multi-task learning setting in which a generative quantum model consisting of sequential learnable measurements can be adapted to a given task -- or question order -- by changing the order of observables, and we provide artificial datasets inspired by human psychology to carry out our investigation. Our first experimental simulations show that in some cases the quantum model learns more non-commutativity as the amount of order effect present in the data is increased, and that the quantum model can learn to generate better samples for unseen question orders when trained on others - both signs that the model architecture suits the task.

Human beings adapt their language to the audience they interact with. To study the impact of audience and gender in a natural setting, we choose a domain where gender plays a particularly salient role: parenting. We collect posts from the three popular parenting Subreddits (i.e., topical communities on Reddit) r/Daddit, r/Mommit, and r/Parenting. These three Subreddits gather different audiences, respectively, self-identifying as fathers and mothers (ostensibly single-gender), and parents (explicitly mixed-gender). By selecting a sample of users who have published on both a single-gender and a mixed-gender Subreddit, we are able to explore both audience and gender effects. We analyse posts with word embeddings by adding the username as a token in the corpus. This way, we are able to compare user-tokens to word-tokens and measure their similarity. We also investigate individual differences in this context by comparing users who exhibit significant changes in their behaviour (high self-monitors) with those who show less variation (low self-monitors). Results show that r/Parenting users generally discuss a great diversity of topics while fathers focus more on advising others on educational and family matters. Mothers in r/Mommit distinguish themselves from other groups by primarily discussing topics such as medical care, sleep and potty training, and food. Both mothers and fathers celebrate parenting events and describe or comment on the physical appearance of their children with a single-gender audience. In terms of individual differences, we find that, especially on r/Parenting, high self-monitors tend to conform more to the norms of the Subreddit by discussing more of the topics associated with the Subreddit. In conclusion, this study shows how mothers and fathers express different concerns and change their behaviour for different group-based audiences., Comment: 17 pages, 7 figures

Generalisation in machine learning often relies on the ability to encode structures present in data into an inductive bias of the model class. To understand the power of quantum machine learning, it is therefore crucial to identify the types of data structures that lend themselves naturally to quantum models. In this work we look to quantum contextuality -- a form of nonclassicality with links to computational advantage -- for answers to this question. We introduce a framework for studying contextuality in machine learning, which leads us to a definition of what it means for a learning model to be contextual. From this, we connect a central concept of contextuality, called operational equivalence, to the ability of a model to encode a linearly conserved quantity in its label space. A consequence of this connection is that contextuality is tied to expressivity: contextual model classes that encode the inductive bias are generally more expressive than their noncontextual counterparts. To demonstrate this, we construct an explicit toy learning problem -- based on learning the payoff behaviour of a zero-sum game -- for which this is the case. By leveraging tools from geometric quantum machine learning, we then describe how to construct quantum learning models with the associated inductive bias, and show through our toy problem that they outperform their corresponding classical surrogate models. This suggests that understanding learning problems of this form may lead to useful insights about the power of quantum machine learning., Comment: comments welcome

The widespread success of deep neural networks has revealed a surprise in classical machine learning: very complex models often generalize well while simultaneously overfitting training data. This phenomenon of benign overfitting has been studied for a variety of classical models with the goal of better understanding the mechanisms behind deep learning. Characterizing the phenomenon in the context of quantum machine learning might similarly improve our understanding of the relationship between overfitting, overparameterization, and generalization. In this work, we provide a characterization of benign overfitting in quantum models. To do this, we derive the behavior of a classical interpolating Fourier features models for regression on noisy signals, and show how a class of quantum models exhibits analogous features, thereby linking the structure of quantum circuits (such as data-encoding and state preparation operations) to overparameterization and overfitting in quantum models. We intuitively explain these features according to the ability of the quantum model to interpolate noisy data with locally "spiky" behavior and provide a concrete demonstration example of benign overfitting., Comment: 47 pages, 6 figures

Machine learning is frequently listed among the most promising applications for quantum computing. This is in fact a curious choice: Today's machine learning algorithms are notoriously powerful in practice, but remain theoretically difficult to study. Quantum computing, in contrast, does not offer practical benchmarks on realistic scales, and theory is the main tool we have to judge whether it could become relevant for a problem. In this perspective we explain why it is so difficult to say something about the practical power of quantum computers for machine learning with the tools we are currently using. We argue that these challenges call for a critical debate on whether quantum advantage and the narrative of 'beating' classical machine learning should continue to dominate the literature the way it does, and highlight examples for how other perspectives in existing research provide an important alternative to the focus on advantage., Comment: New version considerably strengthens the argument and clarifies a few points

We present a framework for differentiable quantum transforms. Such transforms are metaprograms capable of manipulating quantum programs in a way that preserves their differentiability. We highlight their potential with a set of relevant examples across quantum computing (gradient computation, circuit compilation, and error mitigation), and implement them using the transform framework of PennyLane, a software library for differentiable quantum programming. In this framework, the transforms themselves are differentiable and can be parametrized and optimized, which opens up the possibility of improved quantum resource requirements across a spectrum of tasks., Comment: 18 pages, 5 figures

This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in quantum chemistry, including the basic principles of the Hartree-Fock method. A flagship feature in PennyLane is the differentiable Hartree-Fock solver, allowing users to compute exact gradients of molecular Hamiltonians with respect to nuclear coordinates and basis set parameters. PennyLane provides specialized operations for quantum chemistry, including excitation gates as Givens rotations and templates for quantum chemistry circuits. Moreover, built-in simulators exploit sparse matrix techniques for representing molecular Hamiltonians that lead to fast simulation for quantum chemistry applications. In combination with PennyLane's existing methods for constructing, optimizing, and executing circuits, these methods allow users to implement a wide range of quantum algorithms for quantum chemistry. We discuss how PennyLane can be used to implement variational algorithms for calculating ground-state energies, excited-state energies, and energy derivatives, all of which can be differentiated with respect to both circuit and Hamiltonian parameters. We provide an example workflow describing how to jointly optimize circuit parameters, nuclear coordinates, and basis set parameters for quantum chemistry algorithms. We discuss a functionality for reducing the number of qubits by using symmetries and explain how PennyLane can be used to estimate quantum resources needed to implement several quantum algorithms. By combining insights from quantum computing, computational chemistry, and machine learning, PennyLane is the first library for differentiable quantum computational chemistry.