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arXiv:2609.11071

Coherent Floquet quantum reservoirs for molecular property prediction

Luofei Wang, Da Zhang, Congren Wang, Yiming Li, Yuxiao Yang, Xuan Zhang, Xuefeng Cui, Zhang-Qi Yin

quant-phcs.LGSubmitted Sep 10, 2026• Announced Sep 11, 2026• 0 citations
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Abstract

Quantum reservoir computing (QRC) uses quantum dynamics to represent input histories for prediction through a trained classical readout. Discrete time crystals (DTCs) exhibit robust subharmonic responses under periodic driving, and previous work has used their dynamics to construct DTC-QRC. Here we construct a DTC-based reservoir architecture to predict molecular properties from structural and dynamical observations. Coherent Floquet evolution processes local molecular graph events and surface-hopping frames, while controlled reset regulates the contribution of earlier inputs. Measurements at the end of each input sequence yield a feature vector of fixed dimension. Trained classical decoders use this vector for inhibitor-activity and blood--brain-barrier permeability classification and electronic-gap forecasting, while the reservoir parameters remain fixed during training. With matched input lengths and output widths, DTC-QRC outperforms echo-state networks on long-prefix graph classification and the studied ethene gap forecasting tasks. Dephasing lowers performance in both applications, consistent with a role for coherent propagation. Experiments on the Quafu superconducting quantum cloud platform show that pair observables retain task information under device noise. The architecture provides a common framework for molecular screening and time-resolved property prediction using quantum reservoir computing.

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15 pages, 10 figures

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Quantum reservoir computing (QRC) uses quantum dynamics to represent input histories for prediction through a trained classical readout. Discrete time crystals (DTCs) exhibit robust subharmonic responses under periodic driving, and previous work has used their dynamics to construct DTC-QRC. Here we construct a DTC-based reservoir architecture to predict molecular properties from structural and dynamical observations. Coherent Floquet evolution processes local molecular graph events and surface-hopping frames, while controlled reset regulates the contribution of earlier inputs. Measurements at the end of each input sequence yield a feature vector of fixed dimension. Trained classical decoders use this vector for inhibitor-activity and blood--brain-barrier permeability classification and electronic-gap forecasting, while the reservoir parameters remain fixed during training. With matched input lengths and output widths, DTC-QRC outperforms echo-state networks on long-prefix graph classification and the studied ethene gap forecasting tasks. Dephasing lowers performance in both applications, consistent with a role for coherent propagation. Experiments on the Quafu superconducting quantum cloud platform show that pair observables retain task information under device noise. The architecture provides a common framework for molecular screening and time-resolved property prediction using quantum reservoir computing.
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Quantum reservoir computing (QRC) uses the dynamics of a fixed or weakly tuned quantum system to transform temporal and sequential inputs into measured features, while training is typically confined to a classical readout. This separation reduces reliance on repeated quantum parameter updates and avoids the barren plateaus associated with variational circuit training. Its computational power is often attributed to the exponentially large Hilbert space of the quantum system. However, the memory, nonlinearity, and expressivity that determine what a reservoir can actually compute depend jointly on the input encoding, quantum evolution, observables, measurement, and readout, not on Hilbert space dimension alone. On hardware, these capabilities are further constrained by finite sampling, hardware noise, measurement backaction, and the cost of estimating observables, so a large state space alone does not guarantee useful computation. In this survey, we develop a common system model that connects these components and use it to organize QRC foundations, computational properties, reservoir architectures, operating protocols, and physical implementations. We examine spin, photonic, superconducting, bosonic, neutral atom, and other analog platforms, together with applications, software and high performance computing support, benchmarking, and reproducibility. The analysis distinguishes hardware demonstrations from simulations and identifies the assumptions and resources that govern comparisons across implementations. Current results do not establish a broad quantum advantage over well matched classical reservoirs. We therefore specify the resource accounting, benchmark standards, and theoretical criteria needed to evaluate claims of quantum advantage.
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This paper explores the application of quantum reservoir computing (QRC) to time-series forecasting. Traditional reservoir computing methods, while effective for certain time-series, often face limitations when dealing with complex, high-dimensional data. This research proposes a novel approach utilizing a quantum system, such as a driven oscillator, as the reservoir, capitalizing on the inherent quantum properties for enhanced temporal processing. The core idea involves mapping the input time series onto the quantum reservoir, allowing the reservoir's quantum state to evolve dynamically. A linear readout layer is then trained to predict future values based on the evolved state. We investigate the potential advantages of QRC, specifically its ability to capture non-linear relationships and high-dimensional correlations within the time series data. The theoretical framework is presented, outlining the key components and the training methodology. Simulation results (described in detail below) demonstrate the feasibility and potential performance gains of QRC compared to classical reservoir computing. This research contributes to the growing field of quantum computing applied to time-series analysis.
Forecasting neural activity from short recordings remains a fundamental challenge. Reservoir computing may offer an efficient paradigm for temporal prediction, however classical reservoirs typically underperform in small-data regimes. Here we investigate whether quantum reservoir computing (QRC) can help overcome this limitation. Building on recent advances, we introduce a quantum reservoir based on a transverse-field Ising model, combined with heterogeneous quantum measurements and polynomial ridge regression. On a standard benchmark task, results show that the quantum reservoir outperforms a classical counterpart overall, with prediction accuracy strongly dependent on reservoir parameters. We further demonstrate feasibility by running the same task on quantum hardware. To assess performance on biological signals, we evaluate QRC on simulated human electroencephalography (EEG) data with a parallel reservoir architecture. On this challenging task, the tested quantum reservoir did not match the performance of the classical one, but it produced stable, convergent predictions. This is a meaningful first step toward forecasting of biologically realistic neural data using a quantum reservoir. Overall, our findings indicate that although current quantum hardware and parallel reservoir architectures do not yet surpass classical methods on complex neural signals, QRC can be executed on near-term devices and does converge with realistic EEG-like data. This work establishes a practical baseline for future algorithmic and hardware developments aimed at clinical time-series forecasting with quantum systems.