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The 3d $A$-model is a two-dimensional approach to the computation of supersymmetric observables of three-dimensional $\mathcal{N}=2$ supersymmetric gauge theories. In principle, it allows us to compute half-BPS partition functions on any compact Seifert three-manifold (as well as of expectation values of half-BPS lines thereon), but previous results focussed on the case where the gauge group $\widetilde G$ is a product of simply-connected and/or unitary gauge groups. We are interested in the more general case of a compact gauge group $G=\widetilde G/\Gamma$, which is obtained from the $\widetilde G$ theory by gauging a discrete one-form symmetry. In this paper, we discuss in detail the case of pure $\mathcal{N}=2$ Chern-Simons theories (without matter) for simple groups $G$. When $G=\widetilde G$ is simply-connected, we demonstrate the exact matching between the supersymmetric approach in terms of Seifert fibering operators and the 3d TQFT approach based on topological surgery in the infrared Chern-Simons theory $\widetilde G_k$, including through the identification of subtle counterterms that relate the two approaches. We then extend this discussion to the case where the Chern-Simons theory $G_k$ can be obtained from $\widetilde G_k$ by the condensation of abelian anyons which are bosonic. Along the way, we revisit the 3d $A$-model formalism by emphasising its 2d TQFT underpinning., Comment: 56 pages + appendices

This paper introduces sTiles, a GPU-accelerated framework for factorizing sparse structured symmetric matrices. By leveraging tile algorithms for fine-grained computations, sTiles uses a structure-aware task execution flow to handle challenging arrowhead sparse matrices with variable bandwidths, common in scientific and engineering fields. It minimizes fill-in during Cholesky factorization using permutation techniques and employs a static scheduler to manage tasks on shared-memory systems with GPU accelerators. sTiles balances tile size and parallelism, where larger tiles enhance algorithmic intensity but increase floating-point operations and memory usage, while parallelism is constrained by the arrowhead structure. To expose more parallelism, a left-looking Cholesky variant breaks sequential dependencies in trailing submatrix updates via tree reductions. Evaluations show sTiles achieves speedups of up to 8.41X, 9.34X, 5.07X, and 11.08X compared to CHOLMOD, SymPACK, MUMPS, and PARDISO, respectively, and a 5X speedup compared to a 32-core AMD EPYC CPU on an NVIDIA A100 GPU. Our generic software framework imports well-established concepts from dense matrix computations but they all require customizations in their deployments on hybrid architectures to best handle factorizations of sparse matrices with arrowhead structures., Comment: 13 pages, 14 figures

Low-rank regularization is an effective technique for addressing ill-posed inverse problems when the unknown variable exhibits low-rank characteristics. However, global low-rank assumptions do not always hold for seismic wavefields; in many practical situations, local low-rank features are instead more commonly observed. To leverage this insight, we propose partitioning the unknown variable into tiles, each represented via low-rank factorization. We apply this framework to regularize multidimensional deconvolution in the frequency domain, considering two key factors. First, the unknown variable, referred to as the Green's function, must maintain symmetry according to the reciprocity principle of wave propagation. To ensure symmetry within the tile-based low-rank framework, diagonal tiles are formulated as the product of a low-rank factor and its transpose if numerically rank-deficient. Otherwise, they are represented by preconditioned dense forms. Symmetry in off-diagonal elements is achieved by parameterizing sub-diagonal tiles as the product of two distinct low-rank factors, with the corresponding super-diagonal tiles set as their transposes. Second, the rank of the Green's function varies with frequency; in other words, the Green's function has different ranks at different frequencies. To determine the numerical rank and optimal tile size for each frequency, we first solve the multidimensional deconvolution problem using a benchmark solver. Based on these results, we estimate the optimal tile size and numerical rank for our proposed solver.

Previous Hubble Space Telescope (HST) observations of the star-forming cluster NGC 346 in the Small Magellanic Cloud (SMC) had revealed a large population of pre-main sequence (PMS) candidates, characterised by Halpha excess emission in their photometry. However, without access to spectroscopy, the nature of these objects remained unclear. Using the NIRSpec instrument on board JWST, we studied a sample of these stars, with masses in the range ~0.9-1.8 Msun, effective temperatures in the range 4,500-8,000 K, and PMS ages between ~0.1 and 30 Myr. Here we present the first spectra of solar-mass PMS stars in the metal-poor SMC (Z=1/8 Zsun) and discuss the physical properties of ten representative sources with good signal-to-noise ratio. The observations indicate that even the oldest of these PMS candidates are still accreting gas with typical rates of ~10^{-8} Msun/yr for stars older than ~10 Myr, confirming their PMS nature. The spectra also reveal near-infrared excess and molecular hydrogen excitation lines consistent with the presence of discs around these stars. These findings suggest that in a low-metallicity environment circumstellar discs can live longer than previously thought., Comment: 17 pages, 7 figures, to be published in The Astrophysical Journal, Vol 977, Article 214

We present a novel approach for accelerating AI performance by leveraging Anderson extrapolation, a vector-to-vector mapping technique based on a window of historical iterations. By identifying the crossover point (Fig. 1) where a mixing penalty is incurred, the method focuses on reducing iterations to convergence, with fewer more compute-intensive but generally cacheable iterations, balancing speed and memory usage with accuracy and algorithmic stability, respectively. We demonstrate significant improvements, in both training and inference, motivated by scalability and efficiency extensions to the realm of high-performance computing (HPC)., Comment: 6 pages, 6 figures, 1 table, Accepted by NeurIPS 2024 Workshop MLNCP https://openreview.net/forum?id=wkP2ZFRn9e

This paper explores the performance optimization of out-of-core (OOC) Cholesky factorization on shared-memory systems equipped with multiple GPUs. We employ fine-grained computational tasks to expose concurrency while creating opportunities to overlap data movement asynchronously with computations, especially when dealing with matrices that cannot fit on the GPU memory. We leverage the directed acyclic graph of the task-based Cholesky factorization and map it onto a static scheduler that promotes data reuse while supporting strategies for reducing data movement with the CPU host when the GPU memory is exhausted. The CPU-GPU interconnect may become the main performance bottleneck as the gap between the GPU execution rate and the traditional PCIe bandwidth continues to widen. While the surface-to-volume effect of compute-bound kernels partially mitigates the overhead of data motion, deploying mixed-precision (MxP) computations exacerbates the throughput discrepancy. Using static task scheduling, we evaluate the performance capabilities of the new ultra-fast NVIDIA chip interconnect technology, codenamed NVLink-C2C, that constitutes the backbone of the NVIDIA Grace Hopper Superchip (GH200), against a new four-precision (FP64/FP32/FP16/FP8) left-looking Cholesky factorization. We report the performance results of a benchmarking campaign on various NVIDIA GPU generations and interconnects. We highlight 20% performance superiority against cuSOLVER on a single GH200 with FP64 while hiding the cost of OOC task-based Cholesky factorization, and we scale almost linearly on four GH200 superships. With MxP enabled, our statically scheduled four-precision tile-based Cholesky factorization scores a 3X performance speedup against its FP64-only counterpart, delivering application-worthy FP64 accuracy when modeling a large-scale geospatial statistical application.

We develop a theory for the electrical and thermal transverse linear response functions such as the Hall, Nernst and thermal Hall effects in magnetic materials that harbor topological spin textures like skyrmions. In addition to the ordinary transverse response that arises from the Lorentz force due to the external magnetic field, there is an anomalous and a topological response. The intrinsic anomalous response derives from the momentum space Berry curvature arising from the spin-orbit coupling (SOC) in a system with a nonzero magnetization, while the topological response arises from real space Berry curvature related to the the topological charge density of the spin texture. To take into account all these effects on an equal footing, we develop a semiclassical theory that incorporates all phase-space Berry curvatures. We show within a controlled, semiclassical approach that all conductivities -- electrical, thermoelectric, and thermal Hall -- can be written as the sum of three contributions: ordinary, anomalous and topological, when the conduction electron SOC is weaker than the exchange coupling to the spin texture. All other contributions, including those arising from mixed real-momentum space Berry curvature, are negligible in the regime where our calculations are controlled. We derive various general relations that remain valid at low temperatures including the Weidemann-Franz relation between the electrical and thermal conductivities and the Mott relation between the thermoelectric and electrical conductivities. We also discuss how an in-plane Hall response arises in three-dimensional materials with sufficiently low symmetry. Finally, the Hall response is qualitatively different when the conduction electron SOC is stronger than the exchange coupling to the spin texture, where we find that the anomalous term dominates and the topological term vanishes.

We exploit the widening margin in tensor-core performance between [FP64/FP32/FP16/INT8,FP64/FP32/FP16/FP8/INT8] on NVIDIA [Ampere,Hopper] GPUs to boost the performance of output accuracy-preserving mixed-precision computation of Genome-Wide Association Studies (GWAS) of 305K patients from the UK BioBank, the largest-ever GWAS cohort studied for genetic epistasis using a multivariate approach. Tile-centric adaptive-precision linear algebraic techniques motivated by reducing data motion gain enhanced significance with low-precision GPU arithmetic. At the core of Kernel Ridge Regression (KRR) techniques for GWAS lie compute-bound cubic-complexity matrix operations that inhibit scaling to aspirational dimensions of the population, genotypes, and phenotypes. We accelerate KRR matrix generation by redesigning the computation for Euclidean distances to engage INT8 tensor cores while exploiting symmetry.We accelerate solution of the regularized KRR systems by deploying a new four-precision Cholesky-based solver, which, at 1.805 mixed-precision ExaOp/s on a nearly full Alps system, outperforms the state-of-the-art CPU-only REGENIE GWAS software by five orders of magnitude.

We present the design and scalable implementation of an exascale climate emulator for addressing the escalating computational and storage requirements of high-resolution Earth System Model simulations. We utilize the spherical harmonic transform to stochastically model spatio-temporal variations in climate data. This provides tunable spatio-temporal resolution and significantly improves the fidelity and granularity of climate emulation, achieving an ultra-high spatial resolution of 0.034 (approximately 3.5 km) in space. Our emulator, trained on 318 billion hourly temperature data points from a 35-year and 31 billion daily data points from an 83-year global simulation ensemble, generates statistically consistent climate emulations. We extend linear solver software to mixed-precision arithmetic GPUs, applying different precisions within a single solver to adapt to different correlation strengths. The PaRSEC runtime system supports efficient parallel matrix operations by optimizing the dynamic balance between computation, communication, and memory requirements. Our BLAS3-rich code is optimized for systems equipped with four different families and generations of GPUs, scaling well to achieve 0.976 EFlop/s on 9,025 nodes (36,100 AMD MI250X multichip module (MCM) GPUs) of Frontier (nearly full system), 0.739 EFlop/s on 1,936 nodes (7,744 Grace-Hopper Superchips (GH200)) of Alps, 0.243 EFlop/s on 1,024 nodes (4,096 A100 GPUs) of Leonardo, and 0.375 EFlop/s on 3,072 nodes (18,432 V100 GPUs) of Summit.

Deep AndersoNN accelerates AI by exploiting the continuum limit as the number of explicit layers in a neural network approaches infinity and can be taken as a single implicit layer, known as a deep equilibrium model. Solving for deep equilibrium model parameters reduces to a nonlinear fixed point iteration problem, enabling the use of vector-to-vector iterative solvers and windowing techniques, such as Anderson extrapolation, for accelerating convergence to the fixed point deep equilibrium. Here we show that Deep AndersoNN achieves up to an order of magnitude of speed-up in training and inference. The method is demonstrated on density functional theory results for industrial applications by constructing artificial life and materials `scientists' capable of classifying drugs as strongly or weakly polar, metal-organic frameworks by pore size, and crystalline materials as metals, semiconductors, and insulators, using graph images of node-neighbor representations transformed from atom-bond networks. Results exhibit accuracy up to 98\% and showcase synergy between Deep AndersoNN and machine learning capabilities of modern computing architectures, such as GPUs, for accelerated computational life and materials science by quickly identifying structure-property relationships. This paves the way for saving up to 90\% of compute required for AI, reducing its carbon footprint by up to 60 gigatons per year by 2030, and scaling above memory limits of explicit neural networks in life and materials science, and beyond., Comment: 7 pages, 5 figures, 2 tables, Accepted by ICML ML4LMS https://openreview.net/forum?id=qhwyvhqAvI . International Conference on Machine Learning (ICML). Machine Learning for Life and Material Science (ML4LMS) Workshop, May 2024

Single-cell datasets often lack individual cell labels, making it challenging to identify cells associated with disease. To address this, we introduce Mixture Modeling for Multiple Instance Learning (MMIL), an expectation maximization method that enables the training and calibration of cell-level classifiers using patient-level labels. Our approach can be used to train e.g. lasso logistic regression models, gradient boosted trees, and neural networks. When applied to clinically-annotated, primary patient samples in Acute Myeloid Leukemia (AML) and Acute Lymphoblastic Leukemia (ALL), our method accurately identifies cancer cells, generalizes across tissues and treatment timepoints, and selects biologically relevant features. In addition, MMIL is capable of incorporating cell labels into model training when they are known, providing a powerful framework for leveraging both labeled and unlabeled data simultaneously. Mixture Modeling for MIL offers a novel approach for cell classification, with significant potential to advance disease understanding and management, especially in scenarios with unknown gold-standard labels and high dimensionality., Comment: Erin Craig and Timothy Keyes contributed equally to this work

Personal names simultaneously differentiate individuals and categorize them in ways that are important in a given society. While the natural language processing community has thus associated personal names with sociodemographic characteristics in a variety of tasks, researchers have engaged to varying degrees with the established methodological problems in doing so. To guide future work that uses names and sociodemographic characteristics, we provide an overview of relevant research: first, we present an interdisciplinary background on names and naming. We then survey the issues inherent to associating names with sociodemographic attributes, covering problems of validity (e.g., systematic error, construct validity), as well as ethical concerns (e.g., harms, differential impact, cultural insensitivity). Finally, we provide guiding questions along with normative recommendations to avoid validity and ethical pitfalls when dealing with names and sociodemographic characteristics in natural language processing., Comment: Gender Bias in Natural Language Processing Workshop at ACL 2024

Addressing the statistical challenge of computing the multivariate normal (MVN) probability in high dimensions holds significant potential for enhancing various applications. One common way to compute high-dimensional MVN probabilities is the Separation-of-Variables (SOV) algorithm. This algorithm is known for its high computational complexity of O(n^3) and space complexity of O(n^2), mainly due to a Cholesky factorization operation for an n X n covariance matrix, where $n$ represents the dimensionality of the MVN problem. This work proposes a high-performance computing framework that allows scaling the SOV algorithm and, subsequently, the confidence region detection algorithm. The framework leverages parallel linear algebra algorithms with a task-based programming model to achieve performance scalability in computing process probabilities, especially on large-scale systems. In addition, we enhance our implementation by incorporating Tile Low-Rank (TLR) approximation techniques to reduce algorithmic complexity without compromising the necessary accuracy. To evaluate the performance and accuracy of our framework, we conduct assessments using simulated data and a wind speed dataset. Our proposed implementation effectively handles high-dimensional multivariate normal (MVN) probability computations on shared and distributed-memory systems using finite precision arithmetics and TLR approximation computation. Performance results show a significant speedup of up to 20X in solving the MVN problem using TLR approximation compared to the reference dense solution without sacrificing the application's accuracy. The qualitative results on synthetic and real datasets demonstrate how we maintain high accuracy in detecting confidence regions even when relying on TLR approximation to perform the underlying linear algebra operations.

A cubic hypersurface in $\mathbb{P}^n$ defined over $\mathbb{Q}$ is given by the vanishing locus of a cubic form $f$ in $n+1$ variables. It is conjectured that when $n \geq 4$, such cubic hypersurfaces satisfy the Hasse principle. This is now known to hold on average due to recent work of Browning, Le Boudec, and Sawin. Using this result, we determine the proportion of cubic hypersurfaces in $\mathbb{P}^n$, ordered by the height of $f$, with a rational point for $n \geq 4$ explicitly as a product over primes $p$ of rational functions in $p$. In particular, this proportion is equal to 1 for cubic hypersurfaces in $\mathbb{P}^n$ for $n \geq 9$; for $100\%$ of cubic hypersurfaces, this recovers a celebrated result of Heath-Brown that non-singular cubic forms in at least 10 variables have rational zeros. In the $n=3$ case, we give a precise conjecture for the proportion of cubic surfaces in $\mathbb{P}^3$ with a rational point., Comment: 23 pages

We address the estimation of seismic wavefields by means of Multidimensional Deconvolution (MDD) for various redatuming applications. While offering more accuracy than conventional correlation-based redatuming methods, MDD faces challenges due to the ill-posed nature of the underlying inverse problem and the requirement to handle large, dense, complex-valued matrices. These obstacles have long limited the adoption of MDD in the geophysical community. Recent interest in this technology has spurred the development of new strategies to enhance the robustness of the inversion process and reduce its computational overhead. We present a novel approach that extends the concept of block low-rank approximations, usually applied to linear operators, to simultaneously compress the operator, right-hand side, and unknowns. This technique greatly alleviates the data-heavy nature of MDD. Moreover, since in 3d applications the matrices do not lend themselves to global low rank approximations, we introduce a novel H2-like approximation. We aim to streamline MDD implementations, fostering efficiency and controlling accuracy in wavefield reconstruction. This innovation holds potential for broader applications in the geophysical domain, possibly revolutionizing the analysis of multi-dimensional seismic datasets.

In recent years, we have witnessed the emergence of scientific machine learning as a data-driven tool for the analysis, by means of deep-learning techniques, of data produced by computational science and engineering applications. At the core of these methods is the supervised training algorithm to learn the neural network realization, a highly non-convex optimization problem that is usually solved using stochastic gradient methods. However, distinct from deep-learning practice, scientific machine-learning training problems feature a much larger volume of smooth data and better characterizations of the empirical risk functions, which make them suited for conventional solvers for unconstrained optimization. We introduce a lightweight software framework built on top of the Portable and Extensible Toolkit for Scientific computation to bridge the gap between deep-learning software and conventional solvers for unconstrained minimization. We empirically demonstrate the superior efficacy of a trust region method based on the Gauss-Newton approximation of the Hessian in improving the generalization errors arising from regression tasks when learning surrogate models for a wide range of scientific machine-learning techniques and test cases. All the conventional second-order solvers tested, including L-BFGS and inexact Newton with line-search, compare favorably, either in terms of cost or accuracy, with the adaptive first-order methods used to validate the surrogate models.

Gaussian processes (GPs) are commonly used for geospatial analysis, but they suffer from high computational complexity when dealing with massive data. For instance, the log-likelihood function required in estimating the statistical model parameters for geospatial data is a computationally intensive procedure that involves computing the inverse of a covariance matrix with size n X n, where n represents the number of geographical locations. As a result, in the literature, studies have shifted towards approximation methods to handle larger values of n effectively while maintaining high accuracy. These methods encompass a range of techniques, including low-rank and sparse approximations. Vecchia approximation is one of the most promising methods to speed up evaluating the log-likelihood function. This study presents a parallel implementation of the Vecchia approximation, utilizing batched matrix computations on contemporary GPUs. The proposed implementation relies on batched linear algebra routines to efficiently execute individual conditional distributions in the Vecchia algorithm. We rely on the KBLAS linear algebra library to perform batched linear algebra operations, reducing the time to solution compared to the state-of-the-art parallel implementation of the likelihood estimation operation in the ExaGeoStat software by up to 700X, 833X, 1380X on 32GB GV100, 80GB A100, and 80GB H100 GPUs, respectively. We also successfully manage larger problem sizes on a single NVIDIA GPU, accommodating up to 1M locations with 80GB A100 and H100 GPUs while maintaining the necessary application accuracy. We further assess the accuracy performance of the implemented algorithm, identifying the optimal settings for the Vecchia approximation algorithm to preserve accuracy on two real geospatial datasets: soil moisture data in the Mississippi Basin area and wind speed data in the Middle East.

This paper presents a novel factorization-based, low-rank regularization method for solving multidimensional deconvolution problems in the frequency domain. In this approach, each frequency component of the unknown wavefield is represented as a complex-valued square matrix and approximated using the product of one rectangular matrix and its transpose. The benefit of such a parametrization is two-fold: first, the size of the unknown matrix is greatly reduced compared to that of the original wavefield of interest (and halved compared to conventional factorization-based, low-rank approximations); second, the retrieved wavefield is implicitly guaranteed to comply with the reciprocity principle, as expected from theory. We further show that the proposed objective function can be successfully optimized using the accelerated proximal gradient algorithm and discuss a robust strategy to define the initial guess of the solution. Numerical examples on synthetic and field data demonstrate the effectiveness of the proposed method in compressing the retrieved Green's function while preserving its accuracy.

HPC-based applications often have complex workflows with many software dependencies that hinder their portability on contemporary HPC architectures. In addition, these applications often require extraordinary efforts to deploy and execute at performance potential on new HPC systems, while the users expert in these applications generally have less expertise in HPC and related technologies. This paper provides a dynamic solution that facilitates containerization for transferring HPC software onto diverse parallel systems. The study relies on the HPC Workflow as a Service (HPCWaaS) paradigm proposed by the EuroHPC eFlows4HPC project. It offers to deploy workflows through containers tailored for any of a number of specific HPC systems. Traditional container image creation tools rely on OS system packages compiled for generic architecture families (x86\_64, amd64, ppc64, ...) and specific MPI or GPU runtime library versions. The containerization solution proposed in this paper leverages HPC Builders such as Spack or Easybuild and multi-platform builders such as buildx to create a service for automating the creation of container images for the software specific to each hardware architecture, aiming to sustain the overall performance of the software. We assess the efficiency of our proposed solution for porting the geostatistics ExaGeoStat software on various parallel systems while preserving the computational performance. The results show that the performance of the generated images is comparable with the native execution of the software on the same architectures. On the distributed-memory system, the containerized version can scale up to 256 nodes without impacting performance.

The single particle Green's function provides valuable information on the momentum and energy-resolved spectral properties for a strongly correlated system. In large-scale numerical calculations using quantum Monte Carlo (QMC), dynamical mean field theory (DMFT), including cluster-DMFT, one usually obtains the Green's function in imaginary-time $G(\tau)$. The process of inverting a Laplace transform to obtain the spectral function $A(\omega)$ in real-frequency is an ill-posed problem and forms the core of the analytic continuation problem. In this Letter, we propose to use a completely unsupervised autoencoder-type neural network to solve the analytic continuation problem. We introduce an encoder-decoder approach that, together with only minor physical assumptions, can extract a high-quality frequency response from the imaginary time domain. With a deeply tunable architecture, this method can, in principle, locate sharp features of spectral functions that might normally be lost using already well-established methods, such as maximum entropy (MaxEnt) methods. We demonstrate the strength of the autoencoder approach by applying it to QMC results of $G(\tau)$ for a single-band Hubbard model. The proposed method is general and can also be applied to other ill-posed inverse problems., Comment: 7 pages, 5 figures, supplement