Robert J. Webber

Noah Amsel, Yves Baumann, Paul Beckman et al. · berkeley

This document presents a series of open questions arising in matrix computations, i.e., the numerical solution of linear algebra problems. It is a result of working groups at the workshop Linear Systems and Eigenvalue Problems, which was organized at the Simons Institute for the Theory of Computing program on Complexity and Linear Algebra in Fall 2025. The complexity and numerical solution of linear algebra problems is a crosscutting area between theoretical computer science and numerical analysis. The value of the particular problem formulations here is that they were produced via discussions between researchers from both groups. The open questions are organized in five categories: iterative solvers for linear systems, eigenvalue computation, low-rank approximation, randomized sketching, and other areas including tensors, quantum systems, and matrix functions.

Huan Zhang, Robert J. Webber, Michael Lindsey et al.

The use of neural network parametrizations to represent the ground state in variational Monte Carlo (VMC) calculations has generated intense interest in recent years. However, as we demonstrate in the context of the periodic Heisenberg spin chain, this approach can produce unreliable wave function approximations. One of the most obvious signs of failure is the occurrence of random, persistent spikes in the energy estimate during training. These energy spikes are caused by regions of configuration space that are over-represented by the wave function density, which are called ``spurious modes'' in the machine learning literature. After exploring these spurious modes in detail, we demonstrate that a collective-variable-based penalization yields a substantially more robust training procedure, preventing the formation of spurious modes and improving the accuracy of energy estimates. Because the penalization scheme is cheap to implement and is not specific to the particular model studied here, it can be extended to other applications of VMC where a reasonable choice of collective variable is available.

Robert J. Webber

Sequential Monte Carlo (SMC) is a class of algorithms that approximate high-dimensional expectations of a Markov chain. SMC algorithms typically include a resampling step. There are many possible ways to resample, but the relative advantages of different resampling schemes remains poorly understood. Here, a theoretical framework for comparing resampling schemes is presented. The framework uses resampling matrices to provide a simple description for the SMC resampling step. The framework identifies the matrix resampling scheme that gives the lowest possible error. The framework leads to new asymptotic error formulas that can be used to compare different resampling schemes.

Ethan N. Epperly, Robert J. Webber

Two widely used randomized algorithms are the sketch-and-solve method for least-squares regression and the randomized SVD for low-rank approximation. These algorithms apply a random embedding to compress a target matrix, and they perform computations on the compressed matrix to save computational cost. This paper asks, what is the optimal random embedding in these algorithms? Also, what is the sharpest possible error bound for the optimal embedding? The paper proves that a random orthonormal matrix is minimax optimal for the sketch-and-solve algorithm while any rotation-invariant embedding is minimax optimal for the randomized SVD. Following these results, the paper obtains the best possible error bounds for sketched least-squares and the randomized SVD. Last, empirical experiments provide evidence of universality phenomena, in which several random embeddings lead to similar accuracy to the optimal embeddings in practice.

Robert J. Webber, Michael Lindsey

Variational Monte Carlo (VMC) is an approach for computing ground-state wavefunctions that has recently become more powerful due to the introduction of neural network-based wavefunction parametrizations. However, efficiently training neural wavefunctions to converge to an energy minimum remains a difficult problem. In this work, we analyze optimization and sampling methods used in VMC and introduce alterations to improve their performance. First, based on theoretical convergence analysis in a noiseless setting, we motivate a new optimizer that we call the Rayleigh-Gauss-Newton method, which can improve upon gradient descent and natural gradient descent to achieve superlinear convergence at no more than twice the computational cost. Second, in order to realize this favorable comparison in the presence of stochastic noise, we analyze the effect of sampling error on VMC parameter updates and experimentally demonstrate that it can be reduced by the parallel tempering method. In particular, we demonstrate that RGN can be made robust to energy spikes that occur when the sampler moves between metastable regions of configuration space. Finally, putting theory into practice, we apply our enhanced optimization and sampling methods to the transverse-field Ising and XXZ models on large lattices, yielding ground-state energy estimates with remarkably high accuracy after just 200 parameter updates.

Robert J. Webber, David A. Plotkin, Morgan E O'Neill et al.

Extreme mesoscale weather, including tropical cyclones, squall lines, and floods, can be enormously damaging and yet challenging to simulate; hence, there is a pressing need for more efficient simulation strategies. Here we present a new rare event sampling algorithm called Quantile Diffusion Monte Carlo (Quantile DMC). Quantile DMC is a simple-to-use algorithm that can sample extreme tail behavior for a wide class of processes. We demonstrate the advantages of Quantile DMC compared to other sampling methods and discuss practical aspects of implementing Quantile DMC. To test the feasibility of Quantile DMC for extreme mesoscale weather, we sample extremely intense realizations of two historical tropical cyclones, 2010 Hurricane Earl and 2015 Hurricane Joaquin. Our results demonstrate Quantile DMC's potential to provide low-variance extreme weather statistics while highlighting the work that is necessary for Quantile DMC to attain greater efficiency in future applications.