Rayleigh-Gauss-Newton optimization with enhanced sampling for variational Monte Carlo

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 with little added 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 new regions of configuration space become available to the sampler over the course of optimization. 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 200-500 parameter updates.Comment: 12 pages, 7 figure

Using Automatic Differentiation as a General Framework for Ptychographic Reconstruction

Coherent diffraction imaging methods enable imaging beyond lens-imposed resolution limits. In these methods, the object can be recovered by minimizing an error metric that quantifies the difference between diffraction patterns as observed, and those calculated from a present guess of the object. Efficient minimization methods require analytical calculation of the derivatives of the error metric, which is not always straightforward. This limits our ability to explore variations of basic imaging approaches. In this paper, we propose to substitute analytical derivative expressions with the automatic differentiation method, whereby we can achieve object reconstruction by specifying only the physics-based experimental forward model. We demonstrate the generality of the proposed method through straightforward object reconstruction for a variety of complex ptychographic experimental models.Comment: 23 pages (including references and supplemental material), 19 externally generated figure file

Hadamard Wirtinger Flow for Sparse Phase Retrieval

We consider the problem of reconstructing an $n$-dimensional $k$-sparse signal from a set of noiseless magnitude-only measurements. Formulating the problem as an unregularized empirical risk minimization task, we study the sample complexity performance of gradient descent with Hadamard parametrization, which we call Hadamard Wirtinger flow (HWF). Provided knowledge of the signal sparsity $k$, we prove that a single step of HWF is able to recover the support from $k(x^*_{max})^{-2}$ (modulo logarithmic term) samples, where $x^*_{max}$ is the largest component of the signal in magnitude. This support recovery procedure can be used to initialize existing reconstruction methods and yields algorithms with total runtime proportional to the cost of reading the data and improved sample complexity, which is linear in $k$ when the signal contains at least one large component. We numerically investigate the performance of HWF at convergence and show that, while not requiring any explicit form of regularization nor knowledge of $k$, HWF adapts to the signal sparsity and reconstructs sparse signals with fewer measurements than existing gradient based methods

Implicit Regularization in Nonconvex Statistical Estimation: Gradient Descent Converges Linearly for Phase Retrieval, Matrix Completion, and Blind Deconvolution

Recent years have seen a flurry of activities in designing provably efficient nonconvex procedures for solving statistical estimation problems. Due to the highly nonconvex nature of the empirical loss, state-of-the-art procedures often require proper regularization (e.g. trimming, regularized cost, projection) in order to guarantee fast convergence. For vanilla procedures such as gradient descent, however, prior theory either recommends highly conservative learning rates to avoid overshooting, or completely lacks performance guarantees. This paper uncovers a striking phenomenon in nonconvex optimization: even in the absence of explicit regularization, gradient descent enforces proper regularization implicitly under various statistical models. In fact, gradient descent follows a trajectory staying within a basin that enjoys nice geometry, consisting of points incoherent with the sampling mechanism. This "implicit regularization" feature allows gradient descent to proceed in a far more aggressive fashion without overshooting, which in turn results in substantial computational savings. Focusing on three fundamental statistical estimation problems, i.e. phase retrieval, low-rank matrix completion, and blind deconvolution, we establish that gradient descent achieves near-optimal statistical and computational guarantees without explicit regularization. In particular, by marrying statistical modeling with generic optimization theory, we develop a general recipe for analyzing the trajectories of iterative algorithms via a leave-one-out perturbation argument. As a byproduct, for noisy matrix completion, we demonstrate that gradient descent achieves near-optimal error control --- measured entrywise and by the spectral norm --- which might be of independent interest.Comment: accepted to Foundations of Computational Mathematics (FOCM