SearcharxivSearch

arXiv subjects

Stephen Thomas

Publications and source records attributed to Stephen Thomas.

At least 19 recordsLinked to original sources

Muon in Vision Transformers: Optimizer-Recipe Interactions and Gradient Spectra

Muon is a recently developed matrix-aware optimizer that has shown strong results in transformer training, but its behavior in vision transformers (ViTs) is not yet well understood. We study Muon for ViT training, largely on ImageNet-100 and Pl@ntNet-300K, comparing against AdamW under standard vision recipes involving mixup, cutmix, smoothing, and random augmentation and erasing. Muon consistently outperforms AdamW, with especially large gains on long-tailed Pl@ntNet macro top-1. These gains are also recipe-dependent, where Muon benefits much more than AdamW from advanced and significant data augmentation techniques. To understand this interaction, we analyze the singular-value structure of matrix gradients throughout the ViT. Within Muon training runs, removing heavy data augmentation induces a late-training spectral concentration and mode collapse in gradient matrices, primarily in deep MLP-down blocks. Under a fixed "full" augmentation recipe, the clearest Muon-AdamW contrast appears instead in QKV gradients, where AdamW gradient energy remains concentrated in a much narrower basis while Muon spreads energy across substantially more singular modes. Muon in ViTs is therefore best understood as an optimizer-recipe interaction. Under a fixed recipe, Muon differs from AdamW most clearly in attention projections, where its gradients consist of a broader spectral basis. Within Muon, a full training recipe is important for preventing late spectral concentration and mode collapse in deep feedforward blocks. We further demonstrate efficacy in training ViTs on image segmentation and masked autoencoder models, where Muon outperforms AdamW in all settings considered.

cs.LG

Beyond Muon: MUD (MomentUm Decorrelation) for Faster Transformer Training

Orthogonalized-momentum optimizers such as Muon improve transformer training by approximately whitening/orthogonalizing matrix-valued momentum updates via a short polar-decomposition iteration. However, polar-factor approximations typically require multiple large matrix multiplications, and the resulting overhead can be substantial and hardware-dependent. We introduce MUD (MomentUm Decorrelation), a complementary whitening approach that replaces Muon's polar update with a triangular (Cholesky-like) whitening surrogate inspired by classical Gram--Schmidt and Gauss-Seidel ideas. We show that row-orthonormal matrices are fixed points of the MUD map, relate the inner step to symmetric Gauss-Seidel preconditioning of the Gram matrix, and prove quadratic local convergence near the fixed point. In terms of time-to-perplexity, MUD yields consistent 10-50\% wall-clock improvements over tuned AdamW and Muon in time-to-perplexity, typically converging slightly slower per step than Muon but with substantially lower optimizer overhead -- relative to Muon, MUD improves peak tokens/s by roughly $1.3-2.6\times$ across most settings and up to nearly $3\times$ on GPT-2 large on an A100. We also demonstrate training a ESM-2 150M protein language model, where MUD matches Muon-level validation perplexity in significantly less wall-clock time.

cs.LG

Scalable s-step Preconditioned Conjugate Gradient with Chebyshev Basis and Gauss-Seidel Gram Solve

We present a variant of the s--step Preconditioned Conjugate Gradient (PCG) method that combines a Chebyshev--stabilized Krylov basis with a Forward Gauss--Seidel (FGS) iteration for the solution of the reduced Gram systems. In s--step PCG, multiple search directions are generated per outer iteration, reducing global synchronization costs but requiring the solution of small dense Gram systems whose conditioning is critical for stability. For a raw Chebyshev Krylov block, we derive an exact moment--based representation of the associated Gram matrix in the unpreconditioned setting and discuss its extension to left preconditioning. This representation provides a structural interpretation of the favorable Gram--matrix behavior observed for moderate step sizes. Building on inexact Krylov theory and on the algebraic connection between FGS and Modified Gram--Schmidt (MGS), we derive residual bounds for the reduced solves and provide a rationale for using a fixed, moderate number of FGS sweeps. Numerical experiments assess the resulting accuracy of the Gram solves and the convergence behavior of the outer iteration. Large--scale experiments on modern NVIDIA GPU architectures, including weak-scaling tests with aggregation-based Algebraic MultiGrid (AMG) preconditioning, show that, within the tested configurations, the proposed Chebyshev--stabilized $s$--step PCG method with FGS Gram solves achieves convergence comparable to classical PCG while reducing global synchronization overhead. The results demonstrate its potential as a scalable communication--reducing solver for current and next--generation accelerator systems.

math.NA

Inexact Gauss Seidel and Coarse Solvers for AMG and s-step CG

Communication-avoiding Krylov methods require solving small dense Gram systems at each outer iteration. We present a low-synchronization approach based on Forward Gauss--Seidel (FGS), which exploits the structure of Gram matrices arising from Chebyshev polynomial bases. We show that a single FGS sweep is mathematically equivalent to Modified Gram--Schmidt (MGS) orthogonalization in the $A$-norm and provide corresponding backward error bounds. For weak scaling on AMD MI-series GPUs, we demonstrate that 20--30 FGS iterations preserve scalability up to 64 GPUs with problem sizes exceeding 700 million unknowns. We further extend this approach to Algebraic MultiGrid (AMG) coarse-grid solves, removing the need to assemble or factor dense coarse operators

math.NA

The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)

This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 with the goal of understanding how the MPS domains (Astronomy, Chemistry, Materials Research, Mathematical Sciences, and Physics) can best capitalize on, and contribute to, the future of AI. We present here a summary and snapshot of the MPS community's perspective, as of Spring/Summer 2025, in a rapidly developing field. The link between AI and MPS is becoming increasingly inextricable; now is a crucial moment to strengthen the link between AI and Science by pursuing a strategy that proactively and thoughtfully leverages the potential of AI for scientific discovery and optimizes opportunities to impact the development of AI by applying concepts from fundamental science. To achieve this, we propose activities and strategic priorities that: (1) enable AI+MPS research in both directions; (2) build up an interdisciplinary community of AI+MPS researchers; and (3) foster education and workforce development in AI for MPS researchers and students. We conclude with a summary of suggested priorities for funding agencies, educational institutions, and individual researchers to help position the MPS community to be a leader in, and take full advantage of, the transformative potential of AI+MPS.

cs.AI

Streaming Krylov-Accelerated Stochastic Gradient Descent

We present SKA-SGD (Streaming Krylov-Accelerated Stochastic Gradient Descent), a novel optimization approach that accelerates convergence for ill-conditioned problems by projecting stochastic gradients onto a low-dimensional Krylov subspace. Directly inspired by recent advances in s-step Conjugate Gradient methods with streaming Gauss-Seidel Gram solvers \cite{dambra2025sstep}, our method extends these techniques to the stochastic optimization domain. Our approach combines three key innovations: (1) projection coefficients computed via a single streaming Gauss-Seidel iteration, which is mathematically equivalent to Modified Gram-Schmidt orthogonalization; (2) a Chebyshev polynomial basis for constructing the Krylov subspace, providing superior numerical stability; and (3) efficient implementation for AMD GPUs using HIP. We prove that our streaming approach achieves a backward error near machine precision with $O(s^2)$ complexity rather than $O(s^3)$, where $s$ is the Krylov subspace dimension. Experimental results demonstrate that SKA-SGD significantly outperforms standard SGD and Adam in convergence rate and final error, particularly for problems with condition numbers exceeding $10^3$. GPU performance analysis reveals a crossover point where communication-avoiding benefits outweigh computational overhead, typically occurring at moderate scale ($p \approx 64$ processors) for problem sizes $n \geq 10^6$.

math.NA

Double-target BEC atomtronic rotation sensor

We present a proof-of-concept design for an atomtronic rotation sensor consisting of an array of ``double-target'' Bose-Einstein condensates (BECs). A ``target'' BEC is a disk-shaped condensate surrounded by a concentric ring-shaped condensate. A ``double-target'' BEC is two adjacent target BECs whose ring condensates partially overlap. The sensor consists of an $n\times m$ array of these double-target BECs. The measurement of the frame rotation speed, $\Omega_{R}$, is carried out by creating the array of double-target BECs (setup step), inducing one unit of quantized flow in the top ring of each member of the array (initialization step), applying potential barriers in the overlap region of each member (measurement step), and observing whether the induced flow is transferred from the top to the bottom ring in each member (readout step). We describe a set of simulations showing that a single instance of a double-target BEC behaves in a way that enables the efficient operation of an $n\times m$ array for measuring $\Omega_{R}$. As an example of sensor operation we present a simulation showing that a 2$\times$2 array can be designed to measure $\Omega_{R}$ in a user-specified range.

cond-mat.quant-gas

Optimal Polynomial Smoothers for Parallel AMG

In this paper, we explore polynomial accelerators that are well-suited for parallel computations, specifically as smoothers in Algebraic MultiGrid (AMG) preconditioners. These accelerators address a minimax problem, initially formulated in [Lottes, Numer. Lin. Alg. with Appl. 30(6), 2518 (2023)], aiming to achieve an optimal (or near-optimal) bound for a polynomial-dependent constant involved in the AMG V-cycle error bound, without requiring information about the matrices' spectra. Lottes focuses on Chebyshev polynomials of the 4th-kind and defines the relevant recurrence formulas applicable to a general convergent basic smoother. In this paper, we demonstrate the efficacy of these accelerations for large-scale applications on modern GPU-accelerated supercomputers. Furthermore, we formulate a variant of the aforementioned minimax problem, which naturally leads to solutions relying on Chebyshev polynomials of the 1st-kind as accelerators for a basic smoother. For all the polynomial accelerations, we describe efficient GPU kernels for their application and demonstrate their comparable effectiveness on standard benchmarks at very large scales.

math.NA

Improving Fairness in Credit Lending Models using Subgroup Threshold Optimization

In an effort to improve the accuracy of credit lending decisions, many financial intuitions are now using predictions from machine learning models. While such predictions enjoy many advantages, recent research has shown that the predictions have the potential to be biased and unfair towards certain subgroups of the population. To combat this, several techniques have been introduced to help remove the bias and improve the overall fairness of the predictions. We introduce a new fairness technique, called \textit{Subgroup Threshold Optimizer} (\textit{STO}), that does not require any alternations to the input training data nor does it require any changes to the underlying machine learning algorithm, and thus can be used with any existing machine learning pipeline. STO works by optimizing the classification thresholds for individual subgroups in order to minimize the overall discrimination score between them. Our experiments on a real-world credit lending dataset show that STO can reduce gender discrimination by over 90\%.

cs.LG

Thousands of AI Authors on the Future of AI

In the largest survey of its kind, 2,778 researchers who had published in top-tier artificial intelligence (AI) venues gave predictions on the pace of AI progress and the nature and impacts of advanced AI systems The aggregate forecasts give at least a 50% chance of AI systems achieving several milestones by 2028, including autonomously constructing a payment processing site from scratch, creating a song indistinguishable from a new song by a popular musician, and autonomously downloading and fine-tuning a large language model. If science continues undisrupted, the chance of unaided machines outperforming humans in every possible task was estimated at 10% by 2027, and 50% by 2047. The latter estimate is 13 years earlier than that reached in a similar survey we conducted only one year earlier [Grace et al., 2022]. However, the chance of all human occupations becoming fully automatable was forecast to reach 10% by 2037, and 50% as late as 2116 (compared to 2164 in the 2022 survey). Most respondents expressed substantial uncertainty about the long-term value of AI progress: While 68.3% thought good outcomes from superhuman AI are more likely than bad, of these net optimists 48% gave at least a 5% chance of extremely bad outcomes such as human extinction, and 59% of net pessimists gave 5% or more to extremely good outcomes. Between 38% and 51% of respondents gave at least a 10% chance to advanced AI leading to outcomes as bad as human extinction. More than half suggested that "substantial" or "extreme" concern is warranted about six different AI-related scenarios, including misinformation, authoritarian control, and inequality. There was disagreement about whether faster or slower AI progress would be better for the future of humanity. However, there was broad agreement that research aimed at minimizing potential risks from AI systems ought to be prioritized more.

cs.CY

Augmented Block-Arnoldi Recycling CFD Solvers

One of the limitations of recycled GCRO methods is the large amount of computation required to orthogonalize the basis vectors of the newly generated Krylov subspace for the approximate solution when combined with those of the recycle subspace. Recent advancements in low synchronization Gram-Schmidt and generalized minimal residual algorithms, Swirydowicz et al.~\cite{2020-swirydowicz-nlawa}, Carson et al. \cite{Carson2022}, and Lund \cite{Lund2022}, can be incorporated, thereby mitigating the loss of orthogonality of the basis vectors. An augmented Arnoldi formulation of recycling leads to a matrix decomposition and the associated algorithm can also be viewed as a {\it block} Krylov method. Generalizations of both classical and modified block Gram-Schmidt algorithms have been proposed, Carson et al.~\cite{Carson2022}. Here, an inverse compact $WY$ modified Gram-Schmidt algorithm is applied for the inter-block orthogonalization scheme with a block lower triangular correction matrix $T_k$ at iteration $k$. When combined with a weighted (oblique inner product) projection step, the inverse compact $WY$ scheme leads to significant (over 10$\times$ in certain cases) reductions in the number of solver iterations per linear system. The weight is also interpreted in terms of the angle between restart residuals in LGMRES, as defined by Baker et al.\cite{Baker2005}. In many cases, the recycle subspace eigen-spectrum can substitute for a preconditioner.

math.NA

Iterated Gauss-Seidel GMRES

The GMRES algorithm of Saad and Schultz (1986) is an iterative method for approximately solving linear systems $A{\bf x}={\bf b}$, with initial guess ${\bf x}_0$ and residual ${\bf r}_0 = {\bf b} - A{\bf x}_0$. The algorithm employs the Arnoldi process to generate the Krylov basis vectors (the columns of $V_k$). It is well known that this process can be viewed as a $QR$ factorization of the matrix $B_k = [\: {\bf r}_0, AV_k\:]$ at each iteration. Despite an ${O}(\epsilon)\kappa(B_k)$ loss of orthogonality, for unit roundoff $\epsilon$ and condition number $\kappa$, the modified Gram-Schmidt formulation was shown to be backward stable in the seminal paper by Paige et al. (2006). We present an iterated Gauss-Seidel formulation of the GMRES algorithm (IGS-GMRES) based on the ideas of Ruhe (1983) and \'{S}wirydowicz et al. (2020). IGS-GMRES maintains orthogonality to the level ${O}(\epsilon)\kappa(B_k)$ or ${O}(\epsilon)$, depending on the choice of one or two iterations; for two Gauss-Seidel iterations, the computed Krylov basis vectors remain orthogonal to working precision and the smallest singular value of $V_k$ remains close to one. The resulting GMRES method is thus backward stable. We show that IGS-GMRES can be implemented with only a single synchronization point per iteration, making it relevant to large-scale parallel computing environments. We also demonstrate that, unlike MGS-GMRES, in IGS-GMRES the relative Arnoldi residual corresponding to the computed approximate solution no longer stagnates above machine precision even for highly non-normal systems.

math.NA

Neumann Series in GMRES and Algebraic Multigrid Smoothers

Neumann series underlie both Krylov methods and algebraic multigrid smoothers. A low-synch modified Gram-Schmidt (MGS)-GMRES algorithm is described that employs a Neumann series to accelerate the projection step. A corollary to the backward stability result of Paige et al. (2006) demonstrates that the truncated Neumann series approximation is sufficient for convergence of GMRES. The lower triangular solver associated with the correction matrix $T_m = (\: I + L_m \:)^{-1}$ may then be replaced by a matrix-vector product with $T_m = I - L_m$. Next, Neumann series are applied to accelerate the classical R\"uge-Stuben algebraic multigrid preconditioner using both a polynomial Gauss-Seidel or incomplete ILU smoother. The sparse triangular solver employed in these smoothers is replaced by an inner iteration based upon matrix-vector products. Henrici's departure from normality of the associated iteration matrices leads to a better understanding of these series. Connections are made between the (non)normality of the $L$ and $U$ factors and nonlinear stability analysis, as well as the pseudospectra of the coefficient matrix. Furthermore, re-orderings that preserve structural symmetry also reduce the departure from normality of the upper triangular factor and improve the relative residual of the triangular solves. To demonstrate the effectiveness of this approach on many-core architectures, the proposed solver and preconditioner are applied to the pressure continuity equation for the incompressible Navier-Stokes equations of fluid motion. The pressure solve time is reduced considerably with no change in the convergence rate and the polynomial Gauss-Seidel smoother is compared with a Jacobi smoother. Numerical and timing results are presented for Nalu-Wind and the PeleLM combustion codes, where ILU with iterative triangular solvers is shown to be much more effective than polynomial Gauss-Seidel.

math.NA

ILU Smoothers for Low Mach Navier-Stokes Pressure Solvers

Incomplete LU (ILU) smoothers are effective in the algebraic multigrid (AMG) $V$-cycle for reducing high-frequency components of the error. However, the requisite direct triangular solves are comparatively slow on GPUs. Previous work has demonstrated the advantages of Jacobi iteration as an alternative to direct solution of these systems. Depending on the threshold and fill-level parameters chosen, the factors can be highly non-normal and Jacobi is unlikely to converge in a low number of iterations. We demonstrate that row scaling can reduce the departure from normality, allowing us to replace the inherently sequential solve with a rapidly converging Richardson iteration. There are several advantages beyond the lower compute time. Scaling is performed locally for a diagonal block of the global matrix because it is applied directly to the factor. Further, an ILUT Schur complement smoother maintains a constant GMRES iteration count as the number of MPI ranks increases, and thus parallel strong-scaling is improved. Our algorithms have been incorporated into hypre, and we demonstrate improved time to solution for linear systems arising in the Nalu-Wind and PeleLM pressure solvers. For large problem sizes, GMRES$+$AMG executes at least five times faster when using iterative triangular solves compared with direct solves on massively-parallel GPUs.

math.NA

Performance of Low Synchronization Orthogonalization Methods in Anderson Accelerated Fixed Point Solvers

Anderson Acceleration (AA) is a method to accelerate the convergence of fixed point iterations for nonlinear, algebraic systems of equations. Due to the requirement of solving a least squares problem at each iteration and a reliance on modified Gram-Schmidt for updating the iteration space, AA requires extra costly synchronization steps for global reductions. Moreover, the number of reductions in each iteration depends on the size of the iteration space. In this work, we introduce three low synchronization orthogonalization algorithms into AA within SUNDIALS that reduce the total number of global reductions per iteration to a constant of 2 or 3, independent of the size of the iteration space. A performance study demonstrates the reduced time required by the new algorithms at large processor counts with CPUs and demonstrates the predicted performance on multi-GPU architectures. Most importantly, we provide convergence and timing data for multiple numerical experiments to demonstrate reliability of the algorithms within AA and improved performance at parallel strong-scaling limits.

math.NA

Two-Stage Gauss--Seidel Preconditioners and Smoothers for Krylov Solvers on a GPU cluster

Gauss-Seidel (GS) relaxation is often employed as a preconditioner for a Krylov solver or as a smoother for Algebraic Multigrid (AMG). However, the requisite sparse triangular solve is difficult to parallelize on many-core architectures such as graphics processing units (GPUs). In the present study, the performance of the traditional GS relaxation based on a triangular solve is compared with two-stage variants, replacing the direct triangular solve with a fixed number of inner Jacobi-Richardson (JR) iterations. When a small number of inner iterations is sufficient to maintain the Krylov convergence rate, the two-stage GS (GS2) often outperforms the traditional algorithm on many-core architectures. We also compare GS2 with JR. When they perform the same number of flops for SpMV (e.g. three JR sweeps compared to two GS sweeps with one inner JR sweep), the GS2 iterations, and the Krylov solver preconditioned with GS2, may converge faster than the JR iterations. Moreover, for some problems (e.g. elasticity), it was found that JR may diverge with a damping factor of one, whereas two-stage GS may improve the convergence with more inner iterations. Finally, to study the performance of the two-stage smoother and preconditioner for a practical problem, %(e.g. using tuned damping factors), these were applied to incompressible fluid flow simulations on GPUs.

math.NA

Low-Synch Gram-Schmidt with Delayed Reorthogonalization for Krylov Solvers

The parallel strong-scaling of Krylov iterative methods is largely determined by the number of global reductions required at each iteration. The GMRES and Krylov-Schur algorithms employ the Arnoldi algorithm for nonsymmetric matrices. The underlying orthogonalization scheme is left-looking and processes one column at a time. Thus, at least one global reduction is required per iteration. The traditional algorithm for generating the orthogonal Krylov basis vectors for the Krylov-Schur algorithm is classical Gram Schmidt applied twice with reorthogonalization (CGS2), requiring three global reductions per step. A new variant of CGS2 that requires only one reduction per iteration is applied to the Arnoldi-QR iteration. Strong-scaling results are presented for finding eigenvalue-pairs of nonsymmetric matrices. A preliminary attempt to derive a similar algorithm (one reduction per Arnoldi iteration with a robust orthogonalization scheme) was presented by Hernandez et al.(2007). Unlike our approach, their method is not forward stable for eigenvalues.

math.NA

An overview of block Gram-Schmidt methods and their stability properties

Block Gram-Schmidt algorithms serve as essential kernels in many scientific computing applications, but for many commonly used variants, a rigorous treatment of their stability properties remains open. This work provides a comprehensive categorization of block Gram-Schmidt algorithms, particularly those used in Krylov subspace methods to build orthonormal bases one block vector at a time. Known stability results are assembled, and new results are summarized or conjectured for important communication-reducing variants. Additionally, new block versions of low-synchronization variants are derived, and their efficacy and stability are demonstrated for a wide range of challenging examples. Numerical examples are computed with a versatile MATLAB package hosted at https://github.com/katlund/BlockStab, and scripts for reproducing all results in the paper are provided. Block Gram-Schmidt implementations in popular software packages are discussed, along with a number of open problems. An appendix containing all algorithms type-set in a uniform fashion is provided.

math.NA