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Quantum computing carries significant potential for addressing practical problems. However, currently available quantum devices suffer from noisy quantum gates, which degrade the fidelity of executed quantum circuits. Therefore, quantum circuit optimization is crucial for obtaining useful results. In this paper, we present QuCLEAR, a compilation framework designed to optimize quantum circuits. QuCLEAR significantly reduces both the two-qubit gate count and the circuit depth through two novel optimization steps. First, we introduce the concept of Clifford Extraction, which extracts Clifford subcircuits to the end of the circuit while optimizing the gates. Second, since Clifford circuits are classically simulatable, we propose Clifford Absorption, which efficiently processes the extracted Clifford subcircuits classically. We demonstrate our framework on quantum simulation circuits, which have wide-ranging applications in quantum chemistry simulation, many-body physics, and combinatorial optimization problems. Near-term algorithms such as VQE and QAOA also fall within this category. Experimental results across various benchmarks show that QuCLEAR achieves up to a $77.7\%$ reduction in CNOT gate count and up to an $84.1\%$ reduction in entangling depth compared to state-of-the-art methods., Comment: 13 pages, 9 figures, 2 tables

Differentiable quantum dynamics require automatic differentiation of a complex-valued initial value problem, which numerically integrates a system of ordinary differential equations from a specified initial condition, as well as the eigendecomposition of a matrix. We explored several automatic differentiation frameworks for these tasks, finding that no framework natively supports our application requirements. We therefore demonstrate a need for broader support of complex-valued, differentiable numerical integration in scientific computing libraries.

Quantum error mitigation plays a crucial role in the current noisy-intermediate-scale-quantum (NISQ) era. As we advance towards achieving a practical quantum advantage in the near term, error mitigation emerges as an indispensable component. One notable prior work, Jigsaw, demonstrates that measurement crosstalk errors can be effectively mitigated by measuring subsets of qubits. Jigsaw operates by running multiple copies of the original circuit, each time measuring only a subset of qubits. The localized distributions yielded from measurement subsetting suffer from less crosstalk and are then used to update the global distribution, thereby achieving improved output fidelity. Inspired by the idea of measurement subsetting, we propose QuTracer, a framework designed to mitigate both gate and measurement errors in subsets of qubits by tracing the states of qubit subsets throughout the computational process. In order to achieve this goal, we introduce a technique, qubit subsetting Pauli checks (QSPC), which utilizes circuit cutting and Pauli Check Sandwiching (PCS) to trace the qubit subsets distribution to mitigate errors. The QuTracer framework can be applied to various algorithms including, but not limited to, VQE, QAOA, quantum arithmetic circuits, QPE, and Hamiltonian simulations. In our experiments, we perform both noisy simulations and real device experiments to demonstrate that QuTracer is scalable and significantly outperforms the state-of-the-art approaches.

Computer programs containing calls to linear solvers are a known challenge for automatic differentiation. Previous publications advise against differentiating through the low-level solver implementation, and instead advocate for high-level approaches that express the derivative in terms of a modified linear system that can be solved with a separate solver call. Despite this ubiquitous advice, we are not aware of prior work comparing the accuracy of both approaches. With this article we thus empirically study a simple question: What happens if we ignore common wisdom, and differentiate through linear solvers?

ytopt is a Python machine-learning-based autotuning software package developed within the ECP PROTEAS-TUNE project. The ytopt software adopts an asynchronous search framework that consists of sampling a small number of input parameter configurations and progressively fitting a surrogate model over the input-output space until exhausting the user-defined maximum number of evaluations or the wall-clock time. libEnsemble is a Python toolkit for coordinating workflows of asynchronous and dynamic ensembles of calculations across massively parallel resources developed within the ECP PETSc/TAO project. libEnsemble helps users take advantage of massively parallel resources to solve design, decision, and inference problems and expands the class of problems that can benefit from increased parallelism. In this paper we present our methodology and framework to integrate ytopt and libEnsemble to take advantage of massively parallel resources to accelerate the autotuning process. Specifically, we focus on using the proposed framework to autotune the ECP ExaSMR application OpenMC, an open source Monte Carlo particle transport code. OpenMC has seven tunable parameters some of which have large ranges such as the number of particles in-flight, which is in the range of 100,000 to 8 million, with its default setting of 1 million. Setting the proper combination of these parameter values to achieve the best performance is extremely time-consuming. Therefore, we apply the proposed framework to autotune the MPI/OpenMP offload version of OpenMC based on a user-defined metric such as the figure of merit (FoM) (particles/s) or energy efficiency energy-delay product (EDP) on Crusher at Oak Ridge Leadership Computing Facility. The experimental results show that we achieve improvement up to 29.49\% in FoM and up to 30.44\% in EDP.

The Massachusetts Institute of Technology General Circulation Model (MITgcm) is widely used by the climate science community to simulate planetary atmosphere and ocean circulations. A defining feature of the MITgcm is that it has been developed to be compatible with an algorithmic differentiation (AD) tool, TAF, enabling the generation of tangent-linear and adjoint models. These provide gradient information which enables dynamics-based sensitivity and attribution studies, state and parameter estimation, and rigorous uncertainty quantification. Importantly, gradient information is essential for computing comprehensive sensitivities and performing efficient large-scale data assimilation, ensuring that observations collected from satellites and in-situ measuring instruments can be effectively used to optimize a large uncertain control space. As a result, the MITgcm forms the dynamical core of a key data assimilation product employed by the physical oceanography research community: Estimating the Circulation and Climate of the Ocean (ECCO) state estimate. Although MITgcm and ECCO are used extensively within the research community, the AD tool TAF is proprietary and hence inaccessible to a large proportion of these users. The new version 2 (MITgcm-AD v2) framework introduced here is based on the source-to-source AD tool Tapenade, which has recently been open-sourced. Another feature of Tapenade is that it stores required variables by default (instead of recomputing them) which simplifies the implementation of efficient, AD-compatible code. The framework has been integrated with the MITgcm model main branch and is now freely available., Comment: 12 pages, 2 figures, 4 tables, submitted to Joint Laboratory on Extreme Scale Computing Future Generation Computer Systems (JLESC-FGCS)

As diverse high-performance computing (HPC) systems are built, many opportunities arise for applications to solve larger problems than ever before. Given the significantly increased complexity of these HPC systems and application tuning, empirical performance tuning, such as autotuning, has emerged as a promising approach in recent years. Despite its effectiveness, autotuning is often a computationally expensive approach. Transfer learning (TL)-based autotuning seeks to address this issue by leveraging the data from prior tuning. Current TL methods for autotuning spend significant time modeling the relationship between parameter configurations and performance, which is ineffective for few-shot (that is, few empirical evaluations) tuning on new tasks. We introduce the first generative TL-based autotuning approach based on the Gaussian copula (GC) to model the high-performing regions of the search space from prior data and then generate high-performing configurations for new tasks. This allows a sampling-based approach that maximizes few-shot performance and provides the first probabilistic estimation of the few-shot budget for effective TL-based autotuning. We compare our generative TL approach with state-of-the-art autotuning techniques on several benchmarks. We find that the GC is capable of achieving 64.37% of peak few-shot performance in its first evaluation. Furthermore, the GC model can determine a few-shot transfer budget that yields up to 33.39$\times$ speedup, a dramatic improvement over the 20.58$\times$ speedup using prior techniques., Comment: 13 pages, 5 figures, 7 tables, the definitive version of this work is published in the Proceedings of the ACM International Conference on Supercomputing 2023, available at https://dl.acm.org/doi/10.1145/3577193.3593712

In this paper we provide a solution to the double coset problem for the braid group $B_n$ modulo the Hilden subgroup $H_n.$ This result demonstrates that, as in the case of braid closures, the Link Problem for plat closures is "stably equivalent" to a solvable algebraic problem. A particularly interesting feature of the proof is that, like Garside's solutions to the Word and Conjugacy Problems, it too relies on Garside's decomposition of braids in $B_n.$, Comment: Lemma 3.4 on page 7 is incorrect. This is crucial to the argument. The problem that could not be fixed is if there are parts of hilden subgroup elements that contain parts of powers of the garside element

Virtual distillation is a technique that aims to mitigate errors in noisy quantum computers. It works by preparing multiple copies of a noisy quantum state, bridging them through a circuit, and conducting measurements. As the number of copies increases, this process allows for the estimation of the expectation value with respect to a state that approaches the ideal pure state rapidly. However, virtual distillation faces a challenge in realistic scenarios: preparing multiple copies of a quantum state and bridging them through a circuit in a noisy quantum computer will significantly increase the circuit size and introduce excessive noise, which will degrade the performance of virtual distillation. To overcome this challenge, we propose an error mitigation strategy that uses circuit-cutting technology to cut the entire circuit into fragments. With this approach, the fragments responsible for generating the noisy quantum state can be executed on a noisy quantum device, while the remaining fragments are efficiently simulated on a noiseless classical simulator. By running each fragment circuit separately on quantum and classical devices and recombining their results, we can reduce the noise accumulation and enhance the effectiveness of the virtual distillation technique. Our strategy has good scalability in terms of both runtime and computational resources. We demonstrate our strategy's effectiveness through noisy simulation and experiments on a real quantum device., Comment: 8 pages, 5 figures

We present a scalable technique for the simulation of collider events with multi-jet final states, based on an improved parton-level event file format. The method is implemented for both leading- and next-to-leading order QCD calculations. We perform a comprehensive analysis of the I/O performance and validate our new framework using Higgs-boson plus multi-jet production with up to seven jets. We make the resulting code base available for public use., Comment: 14 pages, 7 figures, 2 tables

Many parallel programming models guarantee that if all sequentially consistent (SC) executions of a program are free of data races, then all executions of the program will appear to be sequentially consistent. This greatly simplifies reasoning about the program, but leaves open the question of how to verify that all SC executions are race-free. In this paper, we show that with a few simple modifications, model checking can be an effective tool for verifying race-freedom. We explore this technique on a suite of C programs parallelized with OpenMP.

Automatic differentiation, also known as backpropagation, AD, autodiff, or algorithmic differentiation, is a popular technique for computing derivatives of computer programs accurately and efficiently. Sometimes, however, the derivatives computed by AD could be interpreted as incorrect. These pitfalls occur systematically across tools and approaches. In this paper we broadly categorize problematic usages of AD and illustrate each category with examples such as chaos, time-averaged oscillations, discretizations, fixed-point loops, lookup tables, and linear solvers. We also review debugging techniques and their effectiveness in these situations. With this article we hope to help readers avoid unexpected behavior, detect problems more easily when they occur, and have more realistic expectations from AD tools.

We propose a novel hierarchical qubit mapping and routing algorithm. First, a circuit is decomposed into blocks that span an identical number of qubits. In the second stage permutation-aware synthesis (PAS), each block is optimized and synthesized in isolation. In the third stage a permutation-aware mapping (PAM) algorithm maps the blocks to the target device based on the information from the second stage. Our approach is based on the following insights: (1) partitioning the circuit into blocks is beneficial for qubit mapping and routing; (2) with PAS, any block can implement an arbitrary input-output qubit mapping that reduces the gate count; and (3) with PAM, for two adjacent blocks we can select input-output permutations that optimize each block together with the amount of communication required at the block boundary. Whereas existing mapping algorithms preserve the original circuit structure and only introduce "minimal" communication via inserting SWAP or bridge gates, the PAS+PAM approach can additionally change the circuit structure and take full advantage of hardware-connectivity. Our experiments show that we can produce better-quality circuits than existing mapping algorithms or commercial compilers (Qiskit, TKET, BQSKit) with maximum optimization settings. For a combination of benchmarks we produce circuits shorter by up to 68% (18% on average) fewer gates than Qiskit, up to 36% (9% on average) fewer gates than TKET, and up to 67% (21% on average) fewer gates than BQSKit. Furthermore, the approach scales, and it can be seamlessly integrated into any quantum circuit compiler or optimization infrastructure., Comment: 12 pages, 9 figures, 5 tables

In the complex of curves of a closed orientable surface of genus $g,$ $\mathcal{C}(S_g),$ a preferred finite set of geodesics between any two vertices, called \emph{efficient geodesics} introduced by Birman, Margalit, and Menasco in \cite{birman_margalit_menasco_2016}. The main tool used to establish the existence of efficient geodesics was a \emph{dot graph}, which recorded the intersection pattern of a reference arc with the simple closed curves associated with a geodesic path. The idea behind the construction was that a geodesic that is not initially efficient contains shapes in its corresponding dot graph. These shapes then correspond to surgeries that reduce the intersection with the reference arc. In this paper, we show that the efficient geodesic algorithm is able to be restricted to the non-separating curve complex; the proof of this will involve analysis of the dot graph and its corresponding surgeries. Moreover, we demonstrate that given any geodesic in the complex of curves we may obtain an efficient geodesic whose vertices, with the possible exception of the endpoints, are all nonseparating curves., Comment: 17 pages, 18 figures. arXiv admin note: text overlap with arXiv:1408.4133 by other authors

As we enter the exascale computing era, efficiently utilizing power and optimizing the performance of scientific applications under power and energy constraints has become critical and challenging. We propose a low-overhead autotuning framework to autotune performance and energy for various hybrid MPI/OpenMP scientific applications at large scales and to explore the tradeoffs between application runtime and power/energy for energy efficient application execution, then use this framework to autotune four ECP proxy applications -- XSBench, AMG, SWFFT, and SW4lite. Our approach uses Bayesian optimization with a Random Forest surrogate model to effectively search parameter spaces with up to 6 million different configurations on two large-scale production systems, Theta at Argonne National Laboratory and Summit at Oak Ridge National Laboratory. The experimental results show that our autotuning framework at large scales has low overhead and achieves good scalability. Using the proposed autotuning framework to identify the best configurations, we achieve up to 91.59% performance improvement, up to 21.2% energy savings, and up to 37.84% EDP improvement on up to 4,096 nodes.

In this paper we propose QContext, a new compiler structure that incorporates context-aware and topology-aware decompositions. Because of circuit equivalence rules and resynthesis, variants of a gate-decomposition template may exist. QContext exploits the circuit information and the hardware topology to select the gate variant that increases circuit optimization opportunities. We study the basis-gate-level context-aware decomposition for Toffoli gates and the native-gate-level context-aware decomposition for CNOT gates. Our experiments show that QContext reduces the number of gates as compared with the state-of-the-art approach, Orchestrated Trios., Comment: 10 pages

Quantum optimal control problems are typically solved by gradient-based algorithms such as GRAPE, which suffer from exponential growth in storage with increasing number of qubits and linear growth in memory requirements with increasing number of time steps. Employing QOC for discrete lattices reveals that these memory requirements are a barrier for simulating large models or long time spans. We employ a nonstandard differentiable programming approach that significantly reduces the memory requirements at the cost of a reasonable amount of recomputation. The approach exploits invertibility properties of the unitary matrices to reverse the computation during back-propagation. We utilize QOC software written in the differentiable programming framework JAX that implements this approach, and demonstrate its effectiveness for lattice gauge theory., Comment: 6 pages, 6 figures, The International Workshop on Quantum Computing Software

Quantum optimal control problems are typically solved by gradient-based algorithms such as GRAPE, which suffer from exponential growth in storage with increasing number of qubits and linear growth in memory requirements with increasing number of time steps. These memory requirements are a barrier for simulating large models or long time spans. We have created a nonstandard automatic differentiation technique that can compute gradients needed by GRAPE by exploiting the fact that the inverse of a unitary matrix is its conjugate transpose. Our approach significantly reduces the memory requirements for GRAPE, at the cost of a reasonable amount of recomputation. We present benchmark results based on an implementation in JAX., Comment: 14 pages, 6 figures, 4 listings, 1 table, accepted for publication in the proceedings of the International Conference on Computational Science (ICCS) 2022

We present an algorithm to perform trust-region-based optimization for nonlinear unconstrained problems. The method selectively uses function and gradient evaluations at different floating-point precisions to reduce the overall energy consumption, storage, and communication costs; these capabilities are increasingly important in the era of exascale computing. In particular, we are motivated by a desire to improve computational efficiency for massive climate models. We employ our method on two examples: the CUTEst test set and a large-scale data assimilation problem to recover wind fields from radar returns. Although this paper is primarily a proof of concept, we show that if implemented on appropriate hardware, the use of mixed-precision can significantly reduce the computational load compared with fixed-precision solvers., Comment: 14 pages, 2 figures, 2 tables

Polly is the LLVM project's polyhedral loop nest optimizer. Recently, user-directed loop transformation pragmas were proposed based on LLVM/Clang and Polly. The search space exposed by the transformation pragmas is a tree, wherein each node represents a specific combination of loop transformations that can be applied to the code resulting from the parent node's loop transformations. We have developed a search algorithm based on Monte Carlo tree search (MCTS) to find the best combination of loop transformations. Our algorithm consists of two phases: exploring loop transformations at different depths of the tree to identify promising regions in the tree search space and exploiting those regions by performing a local search. Moreover, a restart mechanism is used to avoid the MCTS getting trapped in a local solution. The best and worst solutions are transferred from the previous phases of the restarts to leverage the search history. We compare our approach with random, greedy, and breadth-first search methods on PolyBench kernels and ECP proxy applications. Experimental results show that our MCTS algorithm finds pragma combinations with a speedup of 2.3x over Polly's heuristic optimizations on average.

In this paper, we develop a ytopt autotuning framework that leverages Bayesian optimization to explore the parameter space search and compare four different supervised learning methods within Bayesian optimization and evaluate their effectiveness. We select six of the most complex PolyBench benchmarks and apply the newly developed LLVM Clang/Polly loop optimization pragmas to the benchmarks to optimize them. We then use the autotuning framework to optimize the pragma parameters to improve their performance. The experimental results show that our autotuning approach outperforms the other compiling methods to provide the smallest execution time for the benchmarks syr2k, 3mm, heat-3d, lu, and covariance with two large datasets in 200 code evaluations for effectively searching the parameter spaces with up to 170,368 different configurations. We find that the Floyd-Warshall benchmark did not benefit from autotuning because Polly uses heuristics to optimize the benchmark to make it run much slower. To cope with this issue, we provide some compiler option solutions to improve the performance. Then we present loop autotuning without a user's knowledge using a simple mctree autotuning framework to further improve the performance of the Floyd-Warshall benchmark. We also extend the ytopt autotuning framework to tune a deep learning application., Comment: Submitted to CCPE journal. arXiv admin note: substantial text overlap with arXiv:2010.08040