Xiaoye Sherry Li

Xiaoye Sherry Li, Yang Liu

Efficient solutions of large-scale, ill-conditioned and indefinite algebraic equations are ubiquitously needed in numerous computational fields, including multiphysics simulations, machine learning, and data science. Because of their robustness and accuracy, direct solvers are crucial components in building a scalable solver toolchain. In this chapter, we will review recent advances of sparse direct solvers along two axes: 1) reducing communication and latency costs in both task- and data-parallel settings, and 2) reducing computational complexity via low-rank and other compression techniques such as hierarchical matrix algebra. In addition to algorithmic principles, we also illustrate the key parallelization challenges and best practices to deliver high speed and reliability on modern heterogeneous parallel machines.

Navjot Singh, Kipton Barros, Xiaoye Sherry Li

Objectives involving bilinear forms $u^\top f(A(θ))v$ for Hermitian $A$ arise widely in scientific computing and probabilistic machine learning. For large matrices, Lanczos efficiently approximates these quantities, but differentiating them with respect to $θ$ is challenging. Existing approaches either backpropagate through the Lanczos recurrence, requiring reorthogonalization for stability, or apply Arnoldi to an augmented block matrix of twice the original size. Both introduce extra computation and orthogonalization costs that can limit performance on modern hardware. We propose a forward-only gradient approximation that reuses the Lanczos pass and adds very minimal overhead in most cases. We prove that its error is proportional to the Lanczos residual norm, the same quantity controlling the forward approximation. Whereas a traditional adjoint-based calculation would be unstable without reorthogonalization, the new method appears unconditionally stable in our tests. It is also faster than existing state-of-the-art approaches.

Navjot Singh, Edgar Solomonik, Xiaoye Sherry Li et al.

This paper presents low-complexity tensor completion algorithms and their efficient implementation to reconstruct highly oscillatory operators discretized as $n\times n$ matrices. The underlying tensor decomposition is based on the reshaping of the input matrix and its butterfly decomposition into an order $O (\log n)$ tensor. The reshaping of the input matrix into a tensor allows for representation of the butterfly decomposition as a tensor decomposition with dense tensors. This leads to efficient utilization of the existing software infrastructure for dense and sparse tensor computations. We propose two tensor completion algorithms in the butterfly format, using alternating least squares and gradient-based optimization, as well as a novel strategy that uses low-rank matrix completion to efficiently generate an initial guess for the proposed algorithms. To demonstrate the efficiency and applicability of our proposed algorithms, we perform three numerical experiments using simulated oscillatory operators in seismic applications. In these experiments, we use $O (n \log n)$ observed entries in the input matrix and demonstrate an $O(n\log^3 n)$ computational cost of the proposed algorithms, leading to a speedup of orders of magnitudes per iteration for large matrices compared to the low-rank matrix and quantized tensor-train completion. Moreover, the proposed butterfly completion algorithms, equipped with the novel initial guess generation strategy, achieve reconstruction errors that are smaller by an order of magnitude, enabling accurate recovery of the underlying structure compared to the state-of-the-art completion algorithms.

Elizaveta Rebrova, Gustavo Chavez, Yang Liu et al.

We present memory-efficient and scalable algorithms for kernel methods used in machine learning. Using hierarchical matrix approximations for the kernel matrix the memory requirements, the number of floating point operations, and the execution time are drastically reduced compared to standard dense linear algebra routines. We consider both the general $\mathcal{H}$ matrix hierarchical format as well as Hierarchically Semi-Separable (HSS) matrices. Furthermore, we investigate the impact of several preprocessing and clustering techniques on the hierarchical matrix compression. Effective clustering of the input leads to a ten-fold increase in efficiency of the compression. The algorithms are implemented using the STRUMPACK solver library. These results confirm that --- with correct tuning of the hyperparameters --- classification using kernel ridge regression with the compressed matrix does not lose prediction accuracy compared to the exact --- not compressed --- kernel matrix and that our approach can be extended to $\mathcal{O}(1M)$ datasets, for which computation with the full kernel matrix becomes prohibitively expensive. We present numerical experiments in a distributed memory environment up to 1,024 processors of the NERSC's Cori supercomputer using well-known datasets to the machine learning community that range from dimension 8 up to 784.