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At least 73 records · Page 4

Residual-based error correction for neural operator accelerated infinite-dimensional Bayesian inverse problems

We explore using neural operators, or neural network representations of nonlinear maps between function spaces, to accelerate infinite-dimensional Bayesian inverse problems (BIPs) with models governed by nonlinear parametric partial differential equations (PDEs). Neural operators have gained significant attention in recent years for their ability to approximate the parameter-to-solution maps defined by PDEs using as training data solutions of PDEs at a limited number of parameter samples. The computational cost of BIPs can be drastically reduced if the large number of PDE solves required for posterior characterization are replaced with evaluations of trained neural operators. However, reducing error in the resulting BIP solutions via reducing the approximation error of the neural operators in training can be challenging and unreliable. We provide an a priori error bound result that implies certain BIPs can be ill-conditioned to the approximation error of neural operators, thus leading to inaccessible accuracy requirements in training. To reliably deploy neural operators in BIPs, we consider a strategy for enhancing the performance of neural operators: correcting the prediction of a trained neural operator by solving a linear variational problem based on the PDE residual. We show that a trained neural operator with error correction can achieve a quadratic reduction of its approximation error, all while retaining substantial computational speedups of posterior sampling when models are governed by highly nonlinear PDEs. The strategy is applied to two numerical examples of BIPs based on a nonlinear reaction–diffusion problem and deformation of hyperelastic materials. We demonstrate that posterior representations of the two BIPs produced using trained neural operators are greatly and consistently enhanced by error correction.

97 MATHEMATICS AND COMPUTING↗

Towards Automated Reasoning Chains for Verification of LLM-Generated Scientific Code

With the rise of Large Language Model (LLM) generated code, including in domains like scientific computing, ensuring not only syntactical, but also mathematical correctness, has become a critical task. Traditional formal methods approaches often struggle with the ambiguity of floating-point code, and full symbolic execution is extremely costly and limited. We propose a chain-of-reasoning approach that iteratively lifts basic semantics from code into the SPIRAL system and then establishes numerical equivalency to the desired mathematical operation. Here, we leverage the ample mathematical knowledge already formalized in SPIRAL to enable the system to recognize not just different implementations of the same algorithm but fully separate approaches to solving the given problem. The chain establishes tight error bounds on the output of given code with respect to the true continuous solution it approximates, quantifying all sources of error. We demonstrate this approach by establishing the correctness of a pseudospectral solver for a simple 1-dimensional Poisson problem.

Oschatz, Quentin [Carnegie Mellon University,Pitts↗

Hamiltonian simulation in the low-energy subspace

Abstract We study the problem of simulating the dynamics of spin systems when the initial state is supported on a subspace of low energy of a Hamiltonian H . This is a central problem in physics with vast applications in many-body systems and beyond, where the interesting physics takes place in the low-energy sector. We analyze error bounds induced by product formulas that approximate the evolution operator and show that these bounds depend on an effective low-energy norm of H . We find improvements over the best previous complexities of product formulas that apply to the general case, and these improvements are more significant for long evolution times that scale with the system size and/or small approximation errors. To obtain these improvements, we prove exponentially decaying upper bounds on the leakage to high-energy subspaces due to the product formula. Our results provide a path to a systematic study of Hamiltonian simulation at low energies, which will be required to push quantum simulation closer to reality.

97 MATHEMATICS AND COMPUTING↗

FRaZ: A Generic High-Fidelity Fixed-Ratio Lossy Compression Framework for Scientific Floating-point Data

With ever-increasing volumes of scientific floating-point data being produced by high-performance computing applications, significantly reducing scientific floating-point data size is critical, and error-controlled lossy compressors have been developed for years. None of the existing scientific floating-point lossy data compressors, however, support effective fixed-ratio lossy compression. Yet fixed-ratio lossy compression for scientific floating-point data not only compresses to the requested ratio but also respects a user-specified error bound with higher fidelity. In this paper, we present FRaZ: a generic fixed-ratio lossy compression framework respecting user-specified error constraints. The contribution is twofold. (1) We develop an efficient iterative approach to accurately determine the appropriate error settings for different lossy compressors based on target compression ratios. (2) We perform a thorough performance and accuracy evaluation for our proposed fixed-ratio compression framework with multiple state-of-the-art error-controlled lossy compressors, using several real-world scientific floating-point datasets from different domains. Experiments show that FRaZ effectively identifies the optimum error setting in the entire error setting space of any given lossy compressor. While fixed-ratio lossy compression is slower than fixed-error compression, it provides an important new lossy compression technique for users of very large scientific floating-point datasets.

Underwood, Robert↗

Theory of Trotter Error with Commutator Scaling

The Lie-Trotter formula, together with its higher-order generalizations, provides a simple approach to decomposing the exponential of a sum of operators. Despite significant effort, the error scaling of such product formulas remains poorly understood. We develop a theory of Trotter error that overcomes the limitations of truncating the Baker-Campbell-Hausdorff expansion. Our analysis directly exploits the commutativity of operator summands, producing tighter error bounds for both real- and imaginary-time evolutions. Whereas previous work achieves similar goals for systems with geometric locality or Lie-algebraic structure, our approach holds in general. We give a host of improved algorithms for digital quantum simulation and quantum Monte Carlo methods, nearly matching or even outperforming the best previous results. Our applications include: (i) a simulation of second-quantized plane-wave electronic structure, nearly matching the interaction-picture algorithm of Low and Wiebe; (ii) a simulation of $k$-local Hamiltonians almost with induced one-norm scaling, faster than the qubitization algorithm of Low and Chuang; (iii) a simulation of rapidly decaying power-law interactions, outperforming the Lieb-Robinson-based approach of Tran et al.; (iv) a hybrid simulation of clustered Hamiltonians, dramatically improving the result of Peng, Harrow, Ozols, and Wu; and (v) quantum Monte Carlo simulations of the transverse field Ising model and quantum ferromagnets, tightening previous analyses of Bravyi and Gosset. We obtain further speedups using the fact that product formulas can preserve the locality of the simulated system. Specifically, we show that local observables can be simulated with complexity independent of the system size for power-law interacting systems, which implies a Lieb-Robinson bound nearly matching a recent result of Tran et al. Our analysis reproduces known tight bounds for first- and second-order formulas. We further investigate the tightness of our bounds for higher-order formulas. For quantum simulation of a one-dimensional Heisenberg model with an even-odd ordering of terms, our result overestimates the complexity by only a factor of $5$. Our bound is also close to tight for power-law interactions and other orderings of terms. This suggests that our theory can accurately characterize Trotter error in terms of both the asymptotic scaling and the constant prefactor.

quantum computing, numerical analysis↗

Error-controlled Progressive Retrieval of Scientific Data under Derivable Quantities of Interest

The unprecedented amount of scientific data has introduced heavy pressure on the current data storage and transmission systems. Progressive compression has been proposed to mitigate this problem, which offers data access with on-demand precision. However, existing approaches only consider precision control on primary data, leaving uncertainties on the quantities of interest (QoIs) derived from it. In this work, we present a progressive data retrieval framework with guaranteed error control on derivable QoIs. Our contributions are three-fold. (1) We carefully derive the theories to strictly control QoI errors during progressive retrieval. Our theory is generic and can be applied to any QoIs that can be composited by the basis of derivable QoIs proved in the paper. (2) We design and develop a generic progressive retrieval framework based on the proposed theories, and optimize it by exploring feasible progressive representations. (3) We evaluate our framework using five real-world datasets with a diverse set of QoIs. Experiments demonstrate that our framework can faithfully respect any user-specified QoI error bounds in the evaluated applications. This leads to over 2.02× performance gain in data transfer tasks compared to transferring the primary data while guaranteeing a QoI error that is less than 1E-5.

Wu, Xuan↗

waveSZ: A Hardware-Algorithm Co-Design of Efficient Lossy Compression for Scientific Data

Error-bounded lossy compression is critical to the success of extreme-scale scientific research because of ever-increasing volumes of data produced by today's high-performance computing (HPC) applications. Not only can error-controlled lossy compressors significantly reduce the I/O and storage burden but they can retain high data fidelity for post analysis. Existing state-of-the-art lossy compressors, however, generally suffer from relatively low compression and decompression throughput (up to hundreds of megabytes per second on a single CPU core), which considerably restrict the adoption of lossy compression by many HPC applications especially those with a fairly high data production rate. In this paper, we propose a highly efficient lossy compression approach based on field programmable gate arrays (FPGAs) under the state-of-the-art lossy compression model SZ. Our contributions are fourfold. (1) We adopt a wavefront memory layout to alleviate the data dependency during the prediction for higher-dimensional predictors, such as the Lorenzo predictor. (2) We propose a co-design framework named WAVESZ based on the wavefront memory layout and the characteristics of SZ algorithm and carefully implement it by using high-level synthesis. (3) We propose a hardware-algorithm co-optimization method to improve the performance. (4) We evaluate our proposed WAVESZ on three real-world HPC simulation datasets from the Scientific Data Reduction Benchmarks and compare it with other state-of-the-art methods on both CPUs and FPGAs. Experiments show that our WAVESZ can improve SZ's compression throughput by 6.9x similar to 8.7x over the production version running on a state-of-the-art CPU and improve the compression ratio and throughput by 2.1x and 5.8x on average, respectively, respectively, compared with the state-of-the-art FPGA design.

Compression Ratio↗

Universal approximation of symmetric and anti-symmetric functions

In this work, we consider universal approximations of symmetric and anti-symmetric functions, which are important for applications in quantum physics, as well as other scientific and engineering computations. We give constructive approximations with explicit bounds on the number of parameters with respect to the dimension and the target accuracy ϵ. While the approximation still suffers from the curse of dimensionality, to the best of our knowledge, these are the first results in the literature with explicit error bounds for functions with symmetry or anti-symmetry constraints

97 MATHEMATICS AND COMPUTING↗

Direct interpolative construction of the discrete Fourier transform as a matrix product operator

The quantum Fourier transform (QFT), which can be viewed as a reindexing of the discrete Fourier transform (DFT), has been shown to be compressible as a low-rank matrix product operator (MPO) or quantized tensor train (QTT) operator. However, the original proof of this fact does not furnish a construction of the MPO with a guaranteed error bound. Meanwhile, the existing practical construction of this MPO, based on the compression of a quantum circuit, is not as efficient as possible. We present a simple closed-form construction of the QFT MPO using the interpolative decomposition, with guaranteed near-optimal compression error for a given rank. This construction can speed up the application of the QFT and the DFT, respectively, in quantum circuit simulations and QTT applications. We also connect our interpolative construction to the approximate quantum Fourier transform (AQFT) by demonstrating that the AQFT can be viewed as an MPO constructed using a different interpolation scheme.

97 MATHEMATICS AND COMPUTING↗

Near-Efficient and Non-Asymptotic Multiway Inference

We establish non-asymptotic efficiency guarantees for tensor decomposition–based inference in count data models. Under a Poisson framework, we consider two related goals: (i) parametric inference , the estimation of the full distributional parameter tensor, and (ii) multiway analysis , the recovery of its canonical polyadic (CP) decomposition factors. Our main result shows that in the rank-one setting, a rank-constrained maximum-likelihood estimator achieves multiway analysis with variance matching the Cramér–Rao Lower Bound (CRLB) up to absolute constants and logarithmic factors. This provides a general framework for studying “near-efficient” multiway estimators in finite-sample settings. For higher ranks, we illustrate that our multiway estimator may not attain the CRLB; nevertheless, CP-based parametric inference remains nearly minimax optimal, with error bounds that improve on prior work by offering more favorable dependence on the CP rank. Numerical experiments corroborate near-efficiency in the rank-one case and highlight the efficiency gap in higher-rank scenarios.

97 MATHEMATICS AND COMPUTING↗

Perturbative readout-error mitigation for near-term quantum computers

Readout errors on near-term quantum computers can introduce significant error to the empirical probability distribution sampled from the output of a quantum circuit. These errors can be mitigated by classical postprocessing given the access of an experimental response matrix that describes the error associated with the measurement of each computational basis state. However, the resources required to characterize a complete response matrix and to compute the corrected probability distribution scale exponentially with the number of qubits, n . In this work, we modify standard matrix inversion techniques using perturbative approximations with significantly reduced complexity and bounded error when the likelihood of high-order bit-flip events is strongly suppressed. Given a characteristic error rate q , we discuss a method to recover the probability of the all-zeros bit string p 0 by sampling only a small subspace of the response matrix before inverting readout error, resulting in a relative speedup of poly [ 2 n / ( n w ) ] , which we motivate using a simplified error model for which the approximation incurs only O ( q w ) error for some integer w . We then provide a generalized technique to efficiently recover full output distributions with O ( q w ) error in the perturbative limit. These approximate techniques for readout-error correction may greatly accelerate near-term quantum computing applications.

97 MATHEMATICS AND COMPUTING↗

Dimension-free path-integral molecular dynamics without preconditioning

Convergence with respect to imaginary-time discretization (i.e., the number of ring-polymer beads) is an essential part of any path-integral-based molecular dynamics (MD) calculation. However, an unfortunate property of existing non-preconditioned numerical integration schemes for path-integral molecular dynamics—including essentially all existing ring-polymer molecular dynamics (RPMD) and thermostatted RPMD (T-RPMD) methods—is that for a given MD time step, the overlap between the exact ring-polymer Boltzmann–Gibbs distribution and that sampled using MD becomes zero in the infinite-bead limit. This has clear implications for hybrid Metropolis Monte Carlo/MD sampling schemes, and it also causes the divergence with bead number of the primitive path-integral kinetic-energy expectation value when using standard RPMD or T-RPMD. We show that these and other problems can be avoided through the introduction of “dimension-free” numerical integration schemes for which the sampled ring-polymer position distribution has non-zero overlap with the exact distribution in the infinite-bead limit for the case of a harmonic potential. Most notably, we introduce the BCOCB integration scheme, which achieves dimension freedom via a particular symmetric splitting of the integration time step and a novel implementation of the Cayley modification [R. Korol et al., J. Chem. Phys. 151, 124103 (2019)] for the free ring-polymer half-steps. More generally, we show that dimension freedom can be achieved via mollification of the forces from the external physical potential. The dimension-free path-integral numerical integration schemes introduced here yield finite error bounds for a given MD time step, even as the number of beads is taken to infinity; these conclusions are proven for the case of a harmonic potential and borne out numerically for anharmonic systems that include liquid water. The numerical results for BCOCB are particularly striking, allowing for nearly three-fold increases in the stable time step for liquid water with respect to the Bussi–Parrinello (OBABO) and Leimkuhler (BAOAB) integrators, while introducing negligible errors in the calculated statistical properties and absorption spectrum. Importantly, the dimension-free, non-preconditioned integration schemes introduced here preserve ergodicity and global second-order accuracy, and they remain simple, black-box methods that avoid additional computational costs, tunable parameters, or system-specific implementations.

Korol, Roman (ORCID:0000000193076351)↗

Multi-phenomenology Yield Characterization

This report serves as the first delivery of a four-year applied science effort to transform and advance the error bounds for the yield estimate of an explosion. Each year’s delivery will be in this form, culminating in the submission of this work for peer review to a scientific journal. Importantly, the yearly progress reports can then also be viewed as expanding drafts working towards a formal journal article submission. For the first tranche of funding, we collaborated with Air Force Technical Applications Center (AFTAC) scientists to identify unclassified real-world data that demonstrate and validate our advanced error propagation methods. Collaboration includes visits to AFTAC and telecons. For this development, we illustrate the fusion of seismic, acoustic, optical, and surface effect signatures from an explosion. The mathematics and code being adapted to this specific application (Williams et al., 2021) involves physics models of multiple sensor signatures. We have also identified related physics models and have integrated them into code. Current methods of underground explosion yield estimation for the Threshold Test Ban Treaty (TTBT) have served the US treaty monitoring mission well for decades. A research objective of the Defense Nuclear Nonproliferation Research and Development (DNN R&D) office of the National Nuclear Security Administration (NNSA) has always been to provide new technical capabilities for monitoring lower thresholds. The general model and error propagation code to be developed in this project is based on significant advances in error modeling and propagation needed to analyze data at lower detection thresholds. The second tranche of funding for this project began on May 1, 2022, and planned work for the second tranche includes: i) completing the integration of physical model code into the general error model framework; this code accommodates a wide range of linear/nonlinear source models, fixed/ random effects, and frequentist/Bayesian analyses (the purpose of which is not to dictate to users how to analyze data, but instead to allow users the maximum flexibility in their work); ii) illustrative application of code to identified data, and; iii) initial planning with AFTAC researchers on delivery of code to the Common Development Environment at AFTAC, and continued writing of the planned final journal article submission (year two of this progress report), with particular emphasis on descriptions of data identified for this effort.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Destructive Error Interference in Product-Formula Lattice Simulation

Quantum computers can efficiently simulate the dynamics of quantum systems. Here, we study the cost of digitally simulating the dynamics of several physically relevant systems using the first-order product-formula algorithm. We show that the errors from different Trotterization steps in the algorithm can interfere destructively, yielding a much smaller error than previously estimated. In particular, we prove that the total error in simulating a nearest-neighbor interacting system of n sites for time t using the first-order product formula with r time slices is O ( n t / r + n t 3 / r 2 ) when n t 2 / r is less than a small constant. Given an error tolerance ϵ , the error bound yields an estimate of max { O ( n 2 t / ϵ ) , O ( n 2 t 3 / 2 / ϵ 1 / 2 ) } for the total gate count of the simulation. The estimate is tighter than previous bounds and matches the empirical performance observed in Childs et al. [ Proc. Natl. Acad. Sci. U.S.A. 115 , 9456 (2018) ]. We also provide numerical evidence for potential improvements and conjecture an even tighter estimate for the gate count.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis

Elementary quantum mechanics proposes that a closed physical system consistently evolves in a reversible manner. However, control and readout necessitate the coupling of the quantum system to the external environment, subjecting it to relaxation and decoherence. Consequently, system-environment interactions are indispensable for simulating physically significant theories. A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into optimized fermion algorithms for near-future quantum simulations. In particular, when a quantum system is surrounded by an external environment, its basic physics can usually be simplified to a spin or fermionic system interacting with bosonic modes. Nevertheless, troublesome factors such as the magnitude of the bosonic degrees of freedom typically complicate the direct quantum simulation of these interacting models, necessitating the consideration of a comprehensive plan. This strategy should specifically include a suitable fermion/boson-to-qubit mapping scheme to encode sufficiently large yet manageable bosonic modes, and a method for truncating and/or downfolding the Hamiltonian to the defined subspace for performing an approximate but highly accurate simulation, guided by rigorous error analysis. In this pedagogical tutorial review, we aim to provide such an exhaustive strategy, focusing on encoding and simulating certain bosonic-related model Hamiltonians, inclusive of their static properties and time evolutions. Specifically, we emphasize two aspects: (1) the discussion of recently developed quantum algorithms for these interacting models and the construction of effective Hamiltonians, and (2) a detailed analysis regarding a tightened error bound for truncating the bosonic modes for a class of fermion-boson interacting Hamiltonians.

bosonic Hamiltonian↗

Coefficient-to-Basis Network: a fine-tunable operator learning framework for inverse problems with adaptive discretizations and theoretical guarantees

We propose a Coefficient-to-Basis Network (C2BNet), a novel framework for solving inverse problems within the operator learning paradigm. C2BNet efficiently adapts to different discretizations through fine-tuning, using a pre-trained model to significantly reduce computational cost while maintaining high accuracy. Unlike traditional approaches that require retraining from scratch for new discretizations, our method enables seamless adaptation without sacrificing predictive performance. Furthermore, we establish theoretical approximation and generalization error bounds for C2BNet by exploiting low-dimensional structures in the underlying datasets. Our analysis demonstrates that C2BNet adapts to low-dimensional structures without relying on explicit encoding mechanisms, highlighting its robustness and efficiency. To validate our theoretical findings, we conducted extensive numerical experiments that showcase the superior performance of C2BNet on several inverse problems. The results confirm that C2BNet effectively balances computational efficiency and accuracy, making it a promising tool to solve inverse problems in scientific computing and engineering applications.

97 MATHEMATICS AND COMPUTING↗

Fast and Accurate Intersections on a Sphere

We introduce a fast, high-precision algorithm for calculating intersections between great circle arcs and lines of constant latitude on the unit sphere. We first propose a simplified intersection point formula with improved speed and numerical robustness over the ones traditionally implemented in geoscience software. We then show how algorithms based on the concept of error-free transformations (EFT) can be applied to evaluate this formula within a relative error bound that is on the order of machine precision. Here, we demonstrate that, with a vectorized and parallelized implementation, this enhanced accuracy is achieved with no compute time overhead compared to a direct calculation in hardware floating point, making our algorithm suitable for performance-sensitive applications like regridding of high-resolution climate data. In contrast, evaluating our formula using high-precision data types like quadruple precision and arbitrary precision, or using the robust intersection computation routines from the Computational Geometry Algorithms Library, leads to significant computational overhead, especially since these alternatives inhibit vectorization. More generally, our work demonstrates how EFT techniques can be combined and extended to implement nontrivial geometric calculations with high accuracy and speed.

Environmental sciences↗

A stiff order condition theory for Runge–Kutta methods applied to semilinear ODEs

Classical convergence theory of Runge–Kutta methods assumes that the time step is small relative to the Lipschitz constant of the ordinary differential equation (ODE). For stiff problems, that assumption is often violated, and a problematic degradation in accuracy, known as order reduction, can arise. Methods with high stage order, e.g., Gauss–Legendre and Radau, are known to avoid order reduction, but they must be fully implicit. For the broad class of semilinear ODEs, which consist of a stiff linear term and non-stiff nonlinear term, we show that weaker conditions suffice. Here, our new semilinear order conditions are formulated in terms of orthogonality relations and can be enumerated by rooted trees. Finally, we prove global error bounds that hold uniformly with respect to stiffness of the linear term.

Mathematics and Computing↗