Jan Kronqvist

Martin Ryner, Jan Kronqvist, Johan Karlsson

This paper presents a framework for computing the Gromov-Wasserstein problem between two sets of points in low dimensional spaces, where the discrepancy is the squared Euclidean norm. The Gromov-Wasserstein problem is a generalization of the optimal transport problem that finds the assignment between two sets preserving pairwise distances as much as possible. This can be used to quantify the similarity between two formations or shapes, a common problem in AI and machine learning. The problem can be formulated as a Quadratic Assignment Problem (QAP), which is in general computationally intractable even for small problems. Our framework addresses this challenge by reformulating the QAP as an optimization problem with a low-dimensional domain, leveraging the fact that the problem can be expressed as a concave quadratic optimization problem with low rank. The method scales well with the number of points, and it can be used to find the global solution for large-scale problems with thousands of points. We compare the computational complexity of our approach with state-of-the-art methods on synthetic problems and apply it to a near-symmetrical problem which is of particular interest in computational biology.

Shudian Zhao, Calvin Tsay, Jan Kronqvist

In this work, we develop a novel input feature selection framework for ReLU-based deep neural networks (DNNs), which builds upon a mixed-integer optimization approach. While the method is generally applicable to various classification tasks, we focus on finding input features for image classification for clarity of presentation. The idea is to use a trained DNN, or an ensemble of trained DNNs, to identify the salient input features. The input feature selection is formulated as a sequence of mixed-integer linear programming (MILP) problems that find sets of sparse inputs that maximize the classification confidence of each category. These ''inverse'' problems are regularized by the number of inputs selected for each category and by distribution constraints. Numerical results on the well-known MNIST and FashionMNIST datasets show that the proposed input feature selection allows us to drastically reduce the size of the input to $\sim$15\% while maintaining a good classification accuracy. This allows us to design DNNs with significantly fewer connections, reducing computational effort and producing DNNs that are more robust towards adversarial attacks.

Shudian Zhao, Jan Kronqvist

In this paper, we present a novel nonlinear programming-based approach to fine-tune pre-trained neural networks to improve robustness against adversarial attacks while maintaining high accuracy on clean data. Our method introduces adversary-correction constraints to ensure correct classification of adversarial data and minimizes changes to the model parameters. We propose an efficient cutting-plane-based algorithm to iteratively solve the large-scale nonconvex optimization problem by approximating the feasible region through polyhedral cuts and balancing between robustness and accuracy. Computational experiments on standard datasets such as MNIST and CIFAR10 demonstrate that the proposed approach significantly improves robustness, even with a very small set of adversarial data, while maintaining minimal impact on accuracy.

Michel Gokan Khan, Renan Guarese, Fabian Johnson et al.

We introduce PerfCam, an open source Proof-of-Concept (PoC) digital twinning framework that combines camera and sensory data with 3D Gaussian Splatting and computer vision models for digital twinning, object tracking, and Key Performance Indicators (KPIs) extraction in industrial production lines. By utilizing 3D reconstruction and Convolutional Neural Networks (CNNs), PerfCam offers a semi-automated approach to object tracking and spatial mapping, enabling digital twins that capture real-time KPIs such as availability, performance, Overall Equipment Effectiveness (OEE), and rate of conveyor belts in the production line. We validate the effectiveness of PerfCam through a practical deployment within realistic test production lines in the pharmaceutical industry and contribute an openly published dataset to support further research and development in the field. The results demonstrate PerfCam's ability to deliver actionable insights through its precise digital twin capabilities, underscoring its value as an effective tool for developing usable digital twins in smart manufacturing environments and extracting operational analytics.

Shudian Zhao, Mohammad Reza Karimi Gharigh, Jan Kronqvist et al.

The day-ahead electricity market clearing with nonconvex order types can be formulated as a mixed-integer linear program (MILP), but its LP relaxation may provide weak bounds, and exact solutions can become computationally intractable in large-scale or extended market settings. We study a welfare-maximizing clearing model with elementary hourly orders, block orders with logical acceptance constraints, and flexible hourly orders. Starting from a compact MILP formulation, we derive an equivalent completely positive programming (CPP) reformulation via matrix lifting and propose relaxed CPP variants that further reduce the modeling burden while maintaining strong bounds. We then develop tractable doubly nonnegative (DNN) relaxations, including decomposed formulations that exploit the problem structure by using smaller positive semidefinite matrices. To further strengthen these bounds, we introduce reformulation-linearization technique (RLT) inequalities tailored to the decomposed structure. To tackle the challenge of large-scale DNNs, we design an alternating direction method of multipliers (ADMM) with adaptive penalty updates and rigorous dual lower bounds, enabling certified early termination. Computational experiments on synthetic instances show that the proposed DNN+RLT relaxations substantially tighten LP bounds, while decomposition and first-order methods significantly reduce computational effort.

Martin Ryner, Jan Kronqvist, Johan Karlsson

Clustering is one of the most fundamental tools in data science and machine learning, and k-means clustering is one of the most common such methods. There is a variety of approximate algorithms for the k-means problem, but computing the globally optimal solution is in general NP-hard. In this paper we consider the k-means problem for instances with low dimensional data and formulate it as a structured concave assignment problem. This allows us to exploit the low dimensional structure and solve the problem to global optimality within reasonable time for large data sets with several clusters. The method builds on iteratively solving a small concave problem and a large linear programming problem. This gives a sequence of feasible solutions along with bounds which we show converges to zero optimality gap. The paper combines methods from global optimization theory to accelerate the procedure, and we provide numerical results on their performance.

Jan Kronqvist, Ruth Misener, Calvin Tsay

We develop a class of mixed-integer formulations for disjunctive constraints intermediate to the big-M and convex hull formulations in terms of relaxation strength. The main idea is to capture the best of both the big-M and convex hull formulations: a computationally light formulation with a tight relaxation. The "P-split" formulations are based on a lifted transformation that splits convex additively separable constraints into P partitions and forms the convex hull of the linearized and partitioned disjunction. The "P-split" formulations are derived for disjunctive constraints with convex constraints within each disjunct, and we generalize the results for the case with nonconvex constraints within the disjuncts. We analyze the continuous relaxation of the P-split formulations and show that, under certain assumptions, the formulations form a hierarchy starting from a big-M equivalent and converging to the convex hull. We computationally compare the P-split formulations against big-M and convex hull formulations on 344 test instances. The test problems include K-means clustering, semi-supervised clustering, P_ball problems, and optimization over trained ReLU neural networks. The computational results show promising potential of the P-split formulations. For many of the test problems, P-split formulations are solved with a similar number of explored nodes as the convex hull formulation, while reducing the solution time by an order of magnitude and outperforming big-M both in time and number of explored nodes.

Alexander Thebelt, Johannes Wiebe, Jan Kronqvist et al.

It is well-documented how artificial intelligence can have (and already is having) a big impact on chemical engineering. But classical machine learning approaches may be weak for many chemical engineering applications. This review discusses how challenging data characteristics arise in chemical engineering applications. We identify four characteristics of data arising in chemical engineering applications that make applying classical artificial intelligence approaches difficult: (1) high variance, low volume data, (2) low variance, high volume data, (3) noisy/corrupt/missing data, and (4) restricted data with physics-based limitations. For each of these four data characteristics, we discuss applications where these data characteristics arise and show how current chemical engineering research is extending the fields of data science and machine learning to incorporate these challenges. Finally, we identify several challenges for future research.

Calvin Tsay, Jan Kronqvist, Alexander Thebelt et al.

This paper introduces a class of mixed-integer formulations for trained ReLU neural networks. The approach balances model size and tightness by partitioning node inputs into a number of groups and forming the convex hull over the partitions via disjunctive programming. At one extreme, one partition per input recovers the convex hull of a node, i.e., the tightest possible formulation for each node. For fewer partitions, we develop smaller relaxations that approximate the convex hull, and show that they outperform existing formulations. Specifically, we propose strategies for partitioning variables based on theoretical motivations and validate these strategies using extensive computational experiments. Furthermore, the proposed scheme complements known algorithmic approaches, e.g., optimization-based bound tightening captures dependencies within a partition.

Jan Kronqvist, Ruth Misener, Calvin Tsay

This work develops a class of relaxations in between the big-M and convex hull formulations of disjunctions, drawing advantages from both. The proposed "P-split" formulations split convex additively separable constraints into P partitions and form the convex hull of the partitioned disjuncts. Parameter P represents the trade-off of model size vs. relaxation strength. We examine the novel formulations and prove that, under certain assumptions, the relaxations form a hierarchy starting from a big-M equivalent and converging to the convex hull. We computationally compare the proposed formulations to big-M and convex hull formulations on a test set including: K-means clustering, P_ball problems, and ReLU neural networks. The computational results show that the intermediate P-split formulations can form strong outer approximations of the convex hull with fewer variables and constraints than the extended convex hull formulations, giving significant computational advantages over both the big-M and convex hull.

Alexander Thebelt, Jan Kronqvist, Miten Mistry et al.

Gradient boosted trees and other regression tree models perform well in a wide range of real-world, industrial applications. These tree models (i) offer insight into important prediction features, (ii) effectively manage sparse data, and (iii) have excellent prediction capabilities. Despite their advantages, they are generally unpopular for decision-making tasks and black-box optimization, which is due to their difficult-to optimize structure and the lack of a reliable uncertainty measure. ENTMOOT is our new framework for integrating (already trained) tree models into larger optimization problems. The contributions of ENTMOOT include: (i) explicitly introducing a reliable uncertainty measure that is compatible with tree models, (ii) solving the larger optimization problems that incorporate these uncertainty aware tree models, (iii) proving that the solutions are globally optimal, i.e. no better solution exists. In particular, we show how the ENTMOOT approach allows a simple integration of tree models into decision-making and black-box optimization, where it proves as a strong competitor to commonly-used frameworks.