Stochastic algorithms for large-scale composite optimization: the case of likelihood maximization for X-FEL imaging

Abstract We apply a recently developed framework for analyzing the convergence of stochastic algorithms to the general problem of large-scale nonconvex composite optimization more generally, and nonconvex likelihood maximization in particular. Our theory is demonstrated on a stochastic gradient descent algorithm for determining the electron density of a molecule from random samples of its scattering amplitude. Numerical results on an idealized synthetic example provide a proof of concept. The algorithm we use is just one of a wide range of possibilities, all of which can be formulated abstractly as random function iterations. Our framework provides a basis for evaluating and comparing different numerical strategies. While this case study is very specific, it shares a structure that transfers easily to many problems of current interest, particularly in machine learning.

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Publication Details

Journal
Mathematical Programming
Published
2026-01-12
DOI
https://doi.org/10.1007/s10107-025-02319-9
Primary Topic
Stochastic Gradient Optimization Techniques
Type
article
Field-Weighted Citation Impact
0.00

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article

Stochastic algorithms for large-scale composite optimization: the case of likelihood maximization for X-FEL imaging

Helmut Grubmüller, Steffen Schultze, D. Russell Luke
Mathematical Programming
Stochastic Gradient Optimization Techniques
article

Stochastic algorithms for large-scale composite optimization: the case of likelihood maximization for X-FEL imaging

Helmut Grubmüller, Steffen Schultze, D. Russell Luke
article en

Abstract

Abstract We apply a recently developed framework for analyzing the convergence of stochastic algorithms to the general problem of large-scale nonconvex composite optimization more generally, and nonconvex likelihood maximization in particular. Our theory is demonstrated on a stochastic gradient descent algorithm for determining the electron density of a molecule from random samples of its scattering amplitude. Numerical results on an idealized synthetic example provide a proof of concept. The algorithm we use is just one of a wide range of possibilities, all of which can be formulated abstractly as random function iterations. Our framework provides a basis for evaluating and comparing different numerical strategies. While this case study is very specific, it shares a structure that transfers easily to many problems of current interest, particularly in machine learning.

Mathematical Programming
Max Planck Institute for Biophysical Chemistry (DE)
Deutsche Forschungsgemeinschaft
Openalex Percentile: Top 91%
Stochastic Gradient Optimization Techniques
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