Towards unsupervised representation learning for quantum data: quantum models with inference and generation
Authors: Robin Lorenz, Eric Brunner, Marcello Benedetti
Organizations: Quantinuum, London, United Kingdom
Abstract
With quantum sensors, simulators and networks emerging, a future of quantum technology may produce quantum states as data---that is, coherently rather than as classical measurement records---thus motivating the study of suitable quantum generalisations of modern machine learning, including the automated, unsupervised extraction of useful representations. Two ingredients are central to the latter: inference, mapping observations to latent representations, and generation, mapping latent states back to synthetic data. Both are related to each other and to joint distributions for training models by the chain-rule of classical probability theory. The fact that quantum states however lack such universal, standard factorisation property thus poses a challenge. Here we develop a conceptual and mathematical framework for unsupervised representation learning from quantum data. Models are joint quantum states over visible and latent systems; state-over-time maps provide a notion of factorisation into a marginal state and inference (generation) channel; models with inference (generation) are ambiguous states---states for which such factorisation obtains---subject to a further consistency condition on extended inference maps as data extension. These stipulations are restrictive: we show that non-trivial models must feature non-linear such maps to the extended space. For three representative state-over-time maps, we completely characterise the ambiguous states, uncovering a hierarchy tied to the positive-partial-transpose (PPT) criterion from entanglement theory. Notably, the Leifer-Spekkens construction supports inference and generation exactly for model classes of PPT states, thus allowing genuinely quantum visible-latent correlations. We also formulate quantum counterparts of exact and approximate inference training, explore weaker notions of data extension and sketch a future research programme.
Quantum machine learning is often motivated by the exponentially large state space of quantum systems, but this promise leaves a basic generalization problem unresolved: how can a learner assign different meanings to unseen quantum directions when the training data provide no preferred basis, measurement frame, or other orienting structure? We address this identifiability problem by formulating supervised learning without an external quantum reference frame, so that predictions cannot depend on an arbitrary choice of Hilbert-space coordinates. This requirement forces the learned classifier to preserve every unitary symmetry left unbroken by the training data. We prove that whenever the training states fail to span the full Hilbert space, all pure states orthogonal to their span must receive the same prediction -- even when those states are mutually orthogonal and perfectly distinguishable once an appropriate measurement is supplied. The limitation is therefore not caused by state discrimination, optimization, or computational power, but by missing reference information. We further establish a robust version under weak symmetry breaking and show that learning generic unstructured concepts on multiqubit systems requires exponentially many independently oriented training directions. Numerical illustrations visualize the resulting prediction collapse and its controlled relaxation. Our results identify feature maps, measurement bases, Hamiltonians, locality, symmetry priors, architectures, and sufficiently diverse training states as operational resources for generalization. The central implication is that Hilbert-space dimension alone is not a learnable feature space: successful QML must specify the physical structure that gives unseen quantum directions semantic meaning.
Many applications in quantum simulation, quantum chemistry, and quantum machine learning require not a single quantum state but an ensemble of states characterizing the heterogeneity of a target system. Preparing such ensembles state-by-state is prohibitive in both variational and fault-tolerant settings, thereby motivating a generative modeling approach. We introduce latent-conditioned parameterized quantum circuits (LPQCs), a hybrid quantum-classical framework in which classical neural networks map a latent variable sampled from a prior distribution to the parameters of a parameterized quantum circuit. We prove that LPQCs are universal approximators for probability measures over density operators in the 1-Wasserstein distance, extending classical universal approximation theorems to the quantum-distribution setting. We additionally introduce a multimodal latent prior and a mixture-of-experts circuit architecture, and show empirically that the latent-conditioned parameterization alleviates the barren plateau problem during optimization, a behavior for which we provide rigorous partial guarantees. Numerical experiments validate the framework on a synthetic multi-cluster ensemble of mixed quantum states and on a QM9-derived ensemble of 3-D molecular structures. In these tasks, LPQC outperforms recent quantum generative baselines and matches the generation quality of a classical neural-network baseline, while requiring an output dimension that grows only linearly with the number of qubits rather than exponentially. By leveraging classical expressivity in the latent space, LPQCs offer a tractable route to quantum generative modeling.
Many practically relevant applications of quantum machine learning involve classical data, for which performance depends critically on how inputs are embedded into quantum states. Yet the use of a fixed embedding circuit ansatz remains standard practice. We propose an energy-based generative learning framework that synthesizes gate sequences to optimize embedding structures and refine data-tailored parameters, using a fidelity-based surrogate objective to guide the search toward improved class distinguishability. Empirically, the method improves classification performance across diverse settings, while also revealing datasets where architecture search within the present embedding family yields only limited additional gains. We explain this saturation by deriving bounds on the achievable empirical risk in terms of the Wasserstein distance in the input space, showing that classical data geometry provides an \emph{a priori} diagnostic for regimes in which substantial gains from embedding optimization are unlikely. The results establish a practically useful and theoretically motivated framework for searching effective quantum data embeddings through generative optimization, with the attainable gains diagnosed through the geometry of the underlying classical data.