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1. Quantum simulation of molecules without fermionic encoding of the wave function

   https://doi.org/10.1088/1367-2630/ac3573  

   Mazziotti, David A.; Smart, Scott E.; Mazziotti, Alexander R. (November 2021, New Journal of Physics)

   Abstract Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the two-electron reduced density matrix (2-RDM) can be expressed as a unique functional of the unencodedN-qubit-particle wave function without approximation, and hence, the energy can be expressed as a functional of the 2-RDM without fermionic encoding of the wave function. In contrast to current hardware-efficient methods, the derived functional has a unique, one-to-one (and onto) mapping between the qubit-particle wave functions and 2-RDMs, which avoids the over-parametrization that can lead to optimization difficulties such as barren plateaus. An application to computing the ground-state energy and 2-RDM of H₄is presented. 

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2. Fermionic quantum processing with programmable neutral atom arrays

   https://doi.org/10.1073/pnas.2304294120  

   González-Cuadra, D; Bluvstein, D; Kalinowski, M; Kaubruegger, R; Maskara, N; Naldesi, P; Zache, T V; Kaufman, A M; Lukin, M D; Pichler, H; et al (August 2023, Proceedings of the National Academy of Sciences)

   Simulating the properties of many-body fermionic systems is an outstanding computational challenge relevant to material science, quantum chemistry, and particle physics.-5.4pc]Please note that the spelling of the following author names in the manuscript differs from the spelling provided in the article metadata: D. González-Cuadra, D. Bluvstein, M. Kalinowski, R. Kaubruegger, N. Maskara, P. Naldesi, T. V. Zache, A. M. Kaufman, M. D. Lukin, H. Pichler, B. Vermersch, Jun Ye, and P. Zoller. The spelling provided in the manuscript has been retained; please confirm. Although qubit-based quantum computers can potentially tackle this problem more efficiently than classical devices, encoding nonlocal fermionic statistics introduces an overhead in the required resources, limiting their applicability on near-term architectures. In this work, we present a fermionic quantum processor, where fermionic models are locally encoded in a fermionic register and simulated in a hardware-efficient manner using fermionic gates. We consider in particular fermionic atoms in programmable tweezer arrays and develop different protocols to implement nonlocal gates, guaranteeing Fermi statistics at the hardware level. We use this gate set, together with Rydberg-mediated interaction gates, to find efficient circuit decompositions for digital and variational quantum simulation algorithms, illustrated here for molecular energy estimation. Finally, we consider a combined fermion-qubit architecture, where both the motional and internal degrees of freedom of the atoms are harnessed to efficiently implement quantum phase estimation as well as to simulate lattice gauge theory dynamics. 

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3. Graph neural network based coarse-grained mapping prediction

   https://doi.org/10.1039/d0sc02458a  

   Li, Zhiheng; Wellawatte, Geemi P.; Chakraborty, Maghesree; Gandhi, Heta A.; Xu, Chenliang; White, Andrew D. (September 2020, Chemical Science)

   null (Ed.)

   The selection of coarse-grained (CG) mapping operators is a critical step for CG molecular dynamics (MD) simulation. It is still an open question about what is optimal for this choice and there is a need for theory. The current state-of-the art method is mapping operators manually selected by experts. In this work, we demonstrate an automated approach by viewing this problem as supervised learning where we seek to reproduce the mapping operators produced by experts. We present a graph neural network based CG mapping predictor called Deep Supervised Graph Partitioning Model (DSGPM) that treats mapping operators as a graph segmentation problem. DSGPM is trained on a novel dataset, Human-annotated Mappings (HAM), consisting of 1180 molecules with expert annotated mapping operators. HAM can be used to facilitate further research in this area. Our model uses a novel metric learning objective to produce high-quality atomic features that are used in spectral clustering. The results show that the DSGPM outperforms state-of-the-art methods in the field of graph segmentation. Finally, we find that predicted CG mapping operators indeed result in good CG MD models when used in simulation. 

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4. Open quantum system violates generalized Pauli constraints on quantum device

   https://doi.org/10.1038/s42005-023-01295-w  

   Avdic, Irma; Sager-Smith, LeeAnn M.; Mazziotti, David A. (July 2023, Communications Physics)

   Abstract The Pauli exclusion principle governs the fundamental structure and function of fermionic systems from molecules to materials. Nonetheless, when such a fermionic system is in a pure state, it is subject to additional restrictions known as the generalized Pauli constraints (GPCs). Here we verify experimentally the violation of the GPCs for an open quantum system using data from a superconducting-qubit quantum computer. We prepare states of systems with three-to-seven qubits directly on the quantum device and measure the one-fermion reduced density matrix (1-RDM) from which we can test the GPCs. We find that the GPCs of the 1-RDM are sufficiently sensitive to detect the openness of the 3-to-7 qubit systems in the presence of a single-qubit environment. Results confirm experimentally that the openness of a many-fermion quantum system can be decoded from only a knowledge of the 1-RDM with potential applications from quantum computing and sensing to noise-assisted energy transfer. 

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5. HIOS: Hierarchical Inter-Operator Scheduler for Real-Time Inference of DAG-Structured Deep Learning Models on Multiple GPUs

   https://doi.org/10.1109/CLUSTER52292.2023.00016  

   Kundu, Turja; Shu, Tong (October 2023, IEEE)

   Neural-network-enabled data analysis in real-time scientific applications imposes stringent requirements on inference latency. Meanwhile, recent deep learning (DL) model design trends to replace a single branch with multiple branches for high prediction accuracy and robustness, which makes interoperator parallelization become an effective approach to improve inference latency. However, existing inter-operator parallelization techniques for inference acceleration are mainly focused on utilization optimization in a single GPU. With the data size of an input sample and the scale of a DL model ever-growing, the limited resource of a single GPU is insufficient to support the parallel execution of large operators. In order to break this limitation, we study hybrid inter-operator parallelism both among multiple GPUs and in each GPU. In this paper, we design and implement a hierarchical inter-operator scheduler (HIOS) to automatically distribute large operators onto different GPUs and group small operators in the same GPU for parallel execution. Particularly, we propose a novel scheduling algorithm, named HIOS-LP, which consists of inter-GPU operator parallelization through iterative longest-path (LP) mapping and intra-GPU operator parallelization based on a sliding window. In addition to extensive simulation results, experiments with modern convolutional neural network benchmarks demonstrate that our HIOS-LP outperforms the state-of-the-art inter-operator scheduling algorithm IOS by up to 17% in real systems. 

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