Nuclear Magnetic Resonance (NMR) spectrometry uses electro-frequency pulses to probe the resonance of a compound's nucleus, which is then analyzed to determine its structure. The acquisition time of high-resolution NMR spectra remains a significant bottleneck, especially for complex biological samples such as proteins. In this study, we propose a novel and efficient sub-sampling strategy based on a diffusion model trained on protein NMR data. Our method iteratively reconstructs under-sampled spectra while using model uncertainty to guide subsequent sampling, significantly reducing acquisition time. Compared to state-of-the-art strategies, our approach improves reconstruction accuracy by 52.9\%, reduces hallucinated peaks by 55.6%, and requires 60% less time in complex NMR experiments. This advancement holds promise for many applications, from drug discovery to materials science, where rapid and high-resolution spectral analysis is critical.

We study the problem of learning an unknown quantum many-body Hamiltonian $H$ from black-box queries to its time evolution $e^{-\mathrm{i} H t}$. Prior proposals for solving this task either impose some assumptions on $H$, such as its interaction structure or locality, or otherwise use an exponential amount of computational postprocessing. In this paper, we present efficient algorithms to learn any $n$-qubit Hamiltonian, assuming only a bound on the number of Hamiltonian terms, $m \leq \mathrm{poly}(n)$. Our algorithms do not need to know the terms in advance, nor are they restricted to local interactions. We consider two models of control over the time evolution: the first has access to time reversal ($t < 0$), enabling an algorithm that outputs an $\epsilon$-accurate classical description of $H$ after querying its dynamics for a total of $\widetilde{O}(m/\epsilon)$ evolution time. The second access model is more conventional, allowing only forward-time evolutions; our algorithm requires $\widetilde{O}(\|H\|^3/\epsilon^4)$ evolution time in this setting. Central to our results is the recently introduced concept of a pseudo-Choi state of $H$. We extend the utility of this learning resource by showing how to use it to learn the Fourier spectrum of $H$, how to achieve nearly Heisenberg-limited scaling with it, and how to prepare it even under our more restricted access models.

We initiate the study of Hamiltonian structure learning from real-time evolution: given the ability to apply $e^{-\mathrm{i} Ht}$ for an unknown local Hamiltonian $H = \sum_{a = 1}^m \lambda_a E_a$ on $n$ qubits, the goal is to recover $H$. This problem is already well-studied under the assumption that the interaction terms, $E_a$, are given, and only the interaction strengths, $\lambda_a$, are unknown. But is it possible to learn a local Hamiltonian without prior knowledge of its interaction structure? We present a new, general approach to Hamiltonian learning that not only solves the challenging structure learning variant, but also resolves other open questions in the area, all while achieving the gold standard of Heisenberg-limited scaling. In particular, our algorithm recovers the Hamiltonian to $\varepsilon$ error with an evolution time scaling with $1/\varepsilon$, and has the following appealing properties: (1) it does not need to know the Hamiltonian terms; (2) it works beyond the short-range setting, extending to any Hamiltonian $H$ where the sum of terms interacting with a qubit has bounded norm; (3) it evolves according to $H$ in constant time $t$ increments, thus achieving constant time resolution. To our knowledge, no prior algorithm with Heisenberg-limited scaling existed with even one of these properties. As an application, we can also learn Hamiltonians exhibiting power-law decay up to accuracy $\varepsilon$ with total evolution time beating the standard limit of $1/\varepsilon^2$.

In this study, we focus on learning Hamiltonian systems, which involves predicting the coordinate (q) and momentum (p) variables generated by a symplectic mapping. Based on Chen & Tao (2021), the symplectic mapping is represented by a generating function. To extend the prediction time period, we develop a new learning scheme by splitting the time series (q_i, p_i) into several partitions. We then train a large-step neural network (LSNN) to approximate the generating function between the first partition (i.e. the initial condition) and each one of the remaining partitions. This partition approach makes our LSNN effectively suppress the accumulative error when predicting the system evolution. Then we train the LSNN to learn the motions of the 2:3 resonant Kuiper belt objects for a long time period of 25000 yr. The results show that there are two significant improvements over the neural network constructed in our previous work (Li et al. 2022): (1) the conservation of the Jacobi integral, and (2) the highly accurate predictions of the orbital evolution. Overall, we propose that the designed LSNN has the potential to considerably improve predictions of the long-term evolution of more general Hamiltonian systems.

Machine learning has achieved dramatic success over the past decade, with applications ranging from face recognition to natural language processing. Meanwhile, rapid progress has been made in the field of quantum computation including developing both powerful quantum algorithms and advanced quantum devices. The interplay between machine learning and quantum physics holds the intriguing potential for bringing practical applications to the modern society. Here, we focus on quantum neural networks in the form of parameterized quantum circuits. We will mainly discuss different structures and encoding strategies of quantum neural networks for supervised learning tasks, and benchmark their performance utilizing Yao.jl, a quantum simulation package written in Julia Language. The codes are efficient, aiming to provide convenience for beginners in scientific works such as developing powerful variational quantum learning models and assisting the corresponding experimental demonstrations.

We study the problem of learning the parameters for the Hamiltonian of a quantum many-body system, given limited access to the system. In this work, we build upon recent approaches to Hamiltonian learning via derivative estimation. We propose a protocol that improves the scaling dependence of prior works, particularly with respect to parameters relating to the structure of the Hamiltonian (e.g., its locality $k$). Furthermore, by deriving exact bounds on the performance of our protocol, we are able to provide a precise numerical prescription for theoretically optimal settings of hyperparameters in our learning protocol, such as the maximum evolution time (when learning with unitary dynamics) or minimum temperature (when learning with Gibbs states). Thanks to these improvements, our protocol is practical for large problems: we demonstrate this with a numerical simulation of our protocol on an 80-qubit system.