Shun-Yao Zhang

The computation of excited states in strongly interacting quantum many-body systems is of fundamental importance. Yet, it is notoriously challenging due to the exponential scaling of the Hilbert space dimension with the system size. Here, we introduce a neural network-based algorithm that can simultaneously output multiple low-lying excited states of a quantum many-body spin system in an accurate and efficient fashion. This algorithm, dubbed the neural quantum excited-state (NQES) algorithm, requires no explicit orthogonalization of the states and is generally applicable to higher dimensions. We demonstrate, through concrete examples including the Haldane-Shastry model with all-to-all interactions, that the NQES algorithm is capable of efficiently computing multiple excited states and their related observable expectations. In addition, we apply the NQES algorithm to two classes of long-range interacting trapped-ion systems in a two-dimensional Wigner crystal. For non-decaying all-to-all interactions with alternating signs, our computed low-lying excited states bear spatial correlation patterns similar to those of the ground states, which closely match recent experimental observations that the quasi-adiabatically prepared state accurately reproduces analytical ground-state correlations. For a system of up to 300 ions with power-law decaying antiferromagnetic interactions, we successfully uncover its gap scaling and correlation features. Our results establish a scalable and efficient algorithm for computing excited states of interacting quantum many-body systems, which holds potential applications ranging from benchmarking quantum devices to photoisomerization.

AlphaFold has achieved groundbreaking advancements in protein structure prediction, exerting profound influence across biology, medicine, and drug discovery. However, its reliance on multiple sequence alignment (MSA) is inherently time-consuming due to the NP-hard nature of constructing MSAs. Quantum computing emerges as a promising alternative, compared to classical computers, offering the potentials for exponential speedup and improved accuracy on such complex optimization challenges. This work bridges the gap between quantum computing and MSA task efficiently and successfully, where we compared classical and quantum computational scaling as the number of qubits increases, and assessed the role of quantum entanglement in model performance. Furthermore, we proposed an innovative hybrid query encoding approach hyQUBO to avoid redundancy, and thereby the quantum resources significantly reduced to a scaling of $\mathcal{O}(NL)$. Additionally, coupling of VQE and the quenched CVaR scheme was utilized to enhance the robustness and convergence. The integration of multiple strategies facilitates the robust deployment of the quantum algorithm from idealized simulators (on CPU and GPU) to real-world, noisy quantum devices (HYQ-A37). To the best of our knowledge, our work represented the largest-scale implementation of digital simulation using up to 16 qubits on a trapped-ion quantum computer for life science problem, which achieved state of the art performance in both simulation and experimental results. Our work paves the way towards large-scale simulations of life science tasks on real quantum processors.