Pokutta, Sebastian
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We tackle the Optimal Experiment Design Problem, which consists of choosing experiments to run or observations to select from a finite set to estimate the parameters of a system. The objective is to maximize some measure of information gained about the system from the observations, leading to a convex integer optimization problem. We leverage Boscia.jl, a recent algorithmic framework, which is based on a nonlinear branch-and-bound algorithm with node relaxations solved to approximate optimality using Frank-Wolfe algorithms. One particular advantage of the method is its efficient utilization of the polytope formed by the original constraints which is preserved by the method, unlike alternative methods relying on epigraph-based formulations. We assess our method against both generic and specialized convex mixed-integer approaches. Computational results highlight the performance of our proposed method, especially on large and challenging instances.
Accelerated Riemannian optimization: Handling constraints with a prox to bound geometric penalties
(2022)
In multipartite Bell scenarios, we study the nonlocality robustness of the Greenberger-Horne-Zeilinger (GHZ) state. When each party performs planar measurements forming a regular polygon, we exploit the symmetry of the resulting correlation tensor to drastically accelerate the computation of (i) a Bell inequality via Frank-Wolfe algorithms and (ii) the corresponding local bound. The Bell inequalities obtained are facets of the symmetrized local polytope and they give the best-known upper bounds on the nonlocality robustness of the GHZ state for three to ten parties. Moreover, for four measurements per party, we generalize our facets and hence show, for any number of parties, an improvement on Mermin's inequality in terms of noise robustness. We also compute the detection efficiency of our inequalities and show that some give rise to the activation of nonlocality in star networks, a property that was only shown with an infinite number of measurements.
The Machine Learning for Combinatorial Optimization Competition (ML4CO): results and insights
(2022)
Sparse Model Soups
(2024)
We propose an interactive multi-agent classifier that provides provable interpretability guarantees even for complex agents such as neural networks. These guarantees consist of lower bounds on the mutual information between selected features and the classification decision. Our results are inspired by the Merlin-Arthur protocol from Interactive Proof Systems and express these bounds in terms of measurable metrics such as soundness and completeness. Compared to existing interactive setups, we rely neither on optimal agents nor on the assumption that features are distributed independently. Instead, we use the relative strength of the agents as well as the new concept of Asymmetric Feature Correlation which captures the precise kind of correlations that make interpretability guarantees difficult. We evaluate our results on two small-scale datasets where high mutual information can be verified explicitly.
In Bell scenarios with two outcomes per party, we algorithmically consider the two sides of the membership problem for the local polytope: Constructing local models and deriving separating hyperplanes, that is, Bell inequalities. We take advantage of the recent developments in so-called Frank-Wolfe algorithms to significantly increase the convergence rate of existing methods. First, we study the threshold value for the nonlocality of two-qubit Werner states under projective measurements. Here, we improve on both the upper and lower bounds present in the literature. Importantly, our bounds are entirely analytical; moreover, they yield refined bounds on the value of the Grothendieck constant of order three: 1.4367⩽KG(3)⩽1.4546. Second, we demonstrate the efficiency of our approach in multipartite Bell scenarios, and present local models for all projective measurements with visibilities noticeably higher than the entanglement threshold. We make our entire code accessible as a julia library called BellPolytopes.jl.
In Bell scenarios with two outcomes per party, we algorithmically consider the two sides of the membership problem for the local polytope: Constructing local models and deriving separating hyperplanes, that is, Bell inequalities. We take advantage of the recent developments in so-called Frank-Wolfe algorithms to significantly increase the convergence rate of existing methods. First, we study the threshold value for the nonlocality of two-qubit Werner states under projective measurements. Here, we improve on both the upper and lower bounds present in the literature. Importantly, our bounds are entirely analytical; moreover, they yield refined bounds on the value of the Grothendieck constant of order three: 1.4367⩽KG(3)⩽1.4546. Second, we demonstrate the efficiency of our approach in multipartite Bell scenarios, and present local models for all projective measurements with visibilities noticeably higher than the entanglement threshold. We make our entire code accessible as a julia library called BellPolytopes.jl.
Deep learning has received much attention lately due to the impressive empirical performance achieved by training algorithms. Consequently, a need for a better theoretical understanding of these problems has become more evident and multiple works in recent years have focused on this task. In this work, using a unified framework, we show that there exists a polyhedron that simultaneously encodes, in its facial structure, all possible deep neural network training problems that can arise from a given architecture, activation functions, loss function, and sample size. Notably, the size of the polyhedral representation depends only linearly on the sample size, and a better dependency on several other network parameters is unlikely. Using this general result, we compute the size of the polyhedral encoding for commonly used neural network architectures. Our results provide a new perspective on training problems through the lens of polyhedral theory and reveal strong structure arising from these problems.
Stochastic optimization (SO) is a classical approach for optimization under uncertainty that typically requires knowledge about the probability distribution of uncertain parameters. Because the latter is often unknown, distributionally robust optimization (DRO) provides a strong alternative that determines the best guaranteed solution over a set of distributions (ambiguity set). In this work, we present an approach for DRO over time that uses online learning and scenario observations arriving as a data stream to learn more about the uncertainty. Our robust solutions adapt over time and reduce the cost of protection with shrinking ambiguity. For various kinds of ambiguity sets, the robust solutions converge to the SO solution. Our algorithm achieves the optimization and learning goals without solving the DRO problem exactly at any step. We also provide a regret bound for the quality of the online strategy that converges at a rate of O(log T/T−−√), where T is the number of iterations. Furthermore, we illustrate the effectiveness of our procedure by numerical experiments on mixed-integer optimization instances from popular benchmark libraries and give practical examples stemming from telecommunications and routing. Our algorithm is able to solve the DRO over time problem significantly faster than standard reformulations.
It has recently been shown that ISTA, an unaccelerated optimization method, presents sparse updates for the ℓ1-regularized undirected personalized PageRank problem (Fountoulakis et al., 2019), leading to cheap iteration complexity and providing the same guarantees as the approximate personalized PageRank algorithm (APPR) (Andersen et al., 2006). In this work, we design an accelerated optimization algorithm for this problem that also performs sparse updates, providing an affirmative answer to the COLT 2022 open question of Fountoulakis and Yang (2022). Acceleration provides a reduced dependence on the condition number, while the dependence on the sparsity in our updates differs from the ISTA approach. Further, we design another algorithm by using conjugate directions to achieve an exact solution while exploiting sparsity. Both algorithms lead to faster
convergence for certain parameter regimes. Our findings apply beyond PageRank and work for any quadratic objective whose Hessian is a positive-definite 푀-matrix.
Mixed Integer Programming (MIP) is NP-hard, and yet modern solvers often solve large real-world problems within minutes. This success can partially be attributed to heuristics. Since their behavior is highly instance-dependent, relying on hard-coded rules derived from empirical testing on a large heterogeneous corpora of benchmark instances might lead to sub-optimal performance. In this work, we propose an online learning approach that adapts the application of heuristics towards the single instance at hand. We replace the commonly used static heuristic handling with an adaptive framework exploiting past observations about the heuristic’s behavior to make future decisions. In particular, we model the problem of controlling Large Neighborhood Search and Diving – two broad and complex classes of heuristics – as a multi-armed bandit problem. Going beyond existing work in the literature, we control two different classes of heuristics simultaneously by a single learning agent. We verify our approach numerically and show consistent node reductions over the MIPLIB 2017 Benchmark set. For harder instances that take at least 1000 seconds to solve, we observe a speedup of 4%.
Quantum computing is arguably one of the most revolutionary and disruptive technologies of this century. Due to the ever-increasing number of potential applications as well as the continuing rise in complexity, the development, simulation, optimization, and physical realization of quantum circuits is of utmost importance for designing novel algorithms. We show
how matrix product states (MPSs) and matrix product operators (MPOs) can be used to express certain quantum states, quantum gates, and entire quantum circuits as low-rank tensors. This enables the analysis and simulation of complex quantum circuits on classical computers and to gain insight into the underlying structure of the system. We present different examples to demonstrate the advantages of MPO formulations and show that they are more efficient than conventional techniques if the bond dimensions of the wave function representation can be kept small throughout the simulation.
Accelerated Riemannian Optimization: Handling Constraints with a Prox to Bound Geometric Penalties
(2023)
We propose a globally-accelerated, first-order method for the optimization of smooth and (strongly or not) geodesically-convex functions in a wide class of Hadamard manifolds. We achieve the same convergence rates as Nesterov’s accelerated gradient descent, up to a multiplicative geometric penalty and log factors. Crucially, we can enforce our method to stay within a compact set we define. Prior fully accelerated works \emph{resort to assuming} that the iterates of their algorithms stay in some pre-specified compact set, except for two previous methods of limited applicability. For our manifolds, this solves the open question in (Kim and Yang, 2022) about obtaining global general acceleration without iterates assumptively staying in the feasible set.In our solution, we design an accelerated Riemannian inexact proximal point algorithm, which is a result that was unknown even with exact access to the proximal operator, and is of independent interest. For smooth functions, we show we can implement the prox step inexactly with first-order methods in Riemannian balls of certain diameter that is enough for global accelerated optimization.
Interpretable Neural Networks with Frank-Wolfe: Sparse Relevance Maps and Relevance Orderings
(2022)
Sharing labeled data is crucial to acquire large datasets for various Deep Learning applications. In medical imaging, this is often not feasible due to privacy regulations. Whereas anonymization would be a solution, standard techniques have been shown to be partially reversible. Here, synthetic data using a Generative Adversarial Network (GAN) with differential privacy guarantees could be a solution to ensure the patient's privacy while maintaining the predictive properties of the data. In this study, we implemented a Wasserstein GAN (WGAN) with and without differential privacy guarantees to generate privacy-preserving labeled Time-of-Flight Magnetic Resonance Angiography (TOF-MRA) image patches for brain vessel segmentation. The synthesized image-label pairs were used to train a U-net which was evaluated in terms of the segmentation performance on real patient images from two different datasets. Additionally, the Fréchet Inception Distance (FID) was calculated between the generated images and the real images to assess their similarity. During the evaluation using the U-Net and the FID, we explored the effect of different levels of privacy which was represented by the parameter ϵ. With stricter privacy guarantees, the segmentation performance and the similarity to the real patient images in terms of FID decreased. Our best segmentation model, trained on synthetic and private data, achieved a Dice Similarity Coefficient (DSC) of 0.75 for ϵ = 7.4 compared to 0.84 for ϵ = ∞ in a brain vessel segmentation paradigm (DSC of 0.69 and 0.88 on the second test set, respectively). We identified a threshold of ϵ <5 for which the performance (DSC <0.61) became unstable and not usable. Our synthesized labeled TOF-MRA images with strict privacy guarantees retained predictive properties necessary for segmenting the brain vessels. Although further research is warranted regarding generalizability to other imaging modalities and performance improvement, our results mark an encouraging first step for privacy-preserving data sharing in medical imaging.
The vanishing ideal of a set of points X is the set of polynomials that evaluate to 0 over all points x in X and admits an efficient representation by a finite set of polynomials called generators. To accommodate the noise in the data set, we introduce the Conditional Gradients Approximately Vanishing Ideal algorithm (CGAVI) for the construction of the set of generators of the approximately vanishing ideal. The constructed set of generators captures polynomial structures in data and gives rise to a feature map that can, for example, be used in combination with a linear classifier for supervised learning. In CGAVI, we construct the set of generators by solving specific instances of (constrained) convex optimization problems with the Pairwise Frank-Wolfe algorithm (PFW). Among other things, the constructed generators inherit the LASSO generalization bound and not only vanish on the training but also on out-sample data. Moreover, CGAVI admits a compact representation of the approximately vanishing ideal by constructing few generators with sparse coefficient vectors.
We present a fully computer-assisted proof system for solving a particular family of problems in Extremal Combinatorics. Existing techniques using Flag Algebras have proven powerful in the past, but have so far lacked a computational counterpart to derive matching constructive bounds. We demonstrate that common search heuristics are capable of finding constructions far beyond the reach of human intuition. Additionally, the most obvious downside of such heuristics, namely a missing guarantee of global optimality, can often be fully eliminated in this case through lower bounds and stability results coming from the Flag Algebra approach.
To illustrate the potential of this approach, we study two related and well-known problems in Extremal Graph Theory that go back to questions of Erdős from the 60s.
Most notably, we present the first major improvement in the upper bound of the Ramsey multiplicity of the complete graph on 4 vertices in 25 years, precisely determine the first off-diagonal Ramsey multiplicity number, and settle the minimum number of independent sets of size four in graphs with clique number strictly less than five.
We study two related problems concerning the number of monochromatic cliques in two-colorings of the complete graph that go back to questions of Erdős. Most notably, we improve the 25-year-old upper bounds of Thomason on the Ramsey multiplicity of K4 and K5 and we settle the minimum number of independent sets of size 4 in graphs with clique number at most 4. Motivated by the elusiveness of the symmetric Ramsey multiplicity problem, we also introduce an off-diagonal variant and obtain tight results when counting monochromatic K4 or K5 in only one of the colors and triangles in the other. The extremal constructions for each problem turn out to be blow-ups of a finite graph and were found through search heuristics. They are complemented by lower bounds and stability results established using Flag Algebras, resulting in a fully computer-assisted approach. More broadly, these problems lead us to the study of the region of possible pairs of clique and independent set densities that can be realized as the limit of some sequence of graphs.
• Currently, domain propagation in state-of-the-art MIP solvers is single thread only.
• The paper presents a novel, efficient GPU algorithm to perform domain propagation.
• Challenges are dynamic algorithmic behavior, dependency structures, sparsity patterns.
• The algorithm is capable of running entirely on the GPU with no CPU involvement.
• We achieve speed-ups of around 10x to 20x, up to 180x on favorably-large instances.
Primal heuristics play a crucial role in exact solvers for Mixed Integer Programming (MIP). While solvers are guaranteed to find optimal solutions given sufficient time, real-world applications typically require finding good solutions early on in the search to enable fast decision-making. While much of MIP research focuses on designing effective heuristics, the question of how to manage multiple MIP heuristics in a solver has not received equal attention. Generally, solvers follow hard-coded rules derived from empirical testing on broad sets of instances. Since the performance of heuristics is instance-dependent, using these general rules for a particular problem might not yield the best performance. In this work, we propose the first data-driven framework for scheduling heuristics in an exact MIP solver. By learning from data describing the performance of primal heuristics, we obtain a problem-specific schedule of heuristics that collectively find many solutions at minimal cost. We provide a formal description of the problem and propose an efficient algorithm for computing such a schedule. Compared to the default settings of a state-of-the-art academic MIP solver, we are able to reduce the average primal integral by up to 49% on a class of challenging instances.
Propagation of linear constraints has become a crucial sub-routine in modern Mixed-Integer Programming (MIP) solvers. In practice, iterative algorithms with tolerance-based stopping criteria are used to avoid problems with slow or infinite convergence. However, these heuristic stopping criteria can pose difficulties for fairly comparing the efficiency of different implementations of iterative propagation algorithms in a real-world setting. Most significantly, the presence of unbounded variable domains in the problem formulation makes it difficult to quantify the relative size of reductions performed on them. In this work, we develop a method to measure -- independently of the algorithmic design -- the progress that a given iterative propagation procedure has made at a given point in time during its execution. Our measure makes it possible to study and better compare the behavior of bounds propagation algorithms for linear constraints. We apply the new measure to answer two questions of practical relevance: (i) We investigate to what extent heuristic stopping criteria can lead to premature termination on real-world MIP instances. (ii) We compare a GPU-parallel propagation algorithm against a sequential state-of-the-art implementation and show that the parallel version is even more competitive in a real-world setting than originally reported.
Generalized self-concordance is a key property present in the objective function of many important learning problems. We establish the convergence rate of a simple Frank-Wolfe variant that uses the open-loop step size strategy 𝛾𝑡 = 2/(𝑡 + 2), obtaining a O (1/𝑡) convergence rate for this class of functions in terms of primal gap and Frank-Wolfe gap, where 𝑡 is the iteration count. This avoids the use of second-order information or the need to estimate local smoothness parameters of previous work. We also show improved convergence rates for various common cases, e.g., when the feasible region under consideration is uniformly convex or polyhedral.
We review various characterizations of uniform convexity and smoothness on norm balls in finite-dimensional spaces and connect results stemming from the geometry of Banach spaces with scaling inequalities used in analysing the convergence of optimization methods. In particular, we establish local versions of these conditions to provide sharper insights on a recent body of complexity results in learning theory, online learning, or offline optimization, which rely on the strong convexity of the feasible set. While they have a significant impact on complexity, these strong convexity or uniform convexity properties of feasible sets are not exploited as thoroughly as their functional counterparts, and this work is an effort to correct this imbalance. We conclude with some practical examples in optimization and machine learning where leveraging these conditions and localized assumptions lead to new complexity results.
Projection-free conditional gradient (CG) methods are the algorithms of choice for constrained optimization setups in which projections are often computationally prohibitive but linear optimization over the constraint set remains computationally feasible. Unlike in projection-based methods, globally accelerated convergence rates are in general unattainable for CG. However, a very recent work on Locally accelerated CG (LaCG) has demonstrated that local acceleration for CG is possible for many settings of interest. The main downside of LaCG is that it requires knowledge of the smoothness and strong convexity parameters of the objective function. We remove this limitation by introducing a novel, Parameter-Free Locally accelerated CG (PF-LaCG) algorithm, for which we provide rigorous convergence guarantees. Our theoretical results are complemented by numerical experiments, which demonstrate local acceleration and showcase the practical improvements of PF-LaCG over non-accelerated algorithms, both in terms of iteration count and wall-clock time.