arXiv subjects

Calvin Tsay

Publications and source records attributed to Calvin Tsay.

At least 37 records · Page 2Linked to original sources

arXiv2025

Certification for Differentially Private Prediction in Gradient-Based Training

We study private prediction where differential privacy is achieved by adding noise to the outputs of a non-private model. Existing methods rely on noise proportional to the global sensitivity of the model, often resulting in sub-optimal privacy-utility trade-offs compared to private training. We introduce a novel approach for computing dataset-specific upper bounds on prediction sensitivity by leveraging convex relaxation and bound propagation techniques. By combining these bounds with the smooth sensitivity mechanism, we significantly improve the privacy analysis of private prediction compared to global sensitivity-based approaches. Experimental results across real-world datasets in medical image classification and natural language processing demonstrate that our sensitivity bounds are can be orders of magnitude tighter than global sensitivity. Our approach provides a strong basis for the development of novel privacy preserving technologies.

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arXiv2025

Global optimization of graph acquisition functions for neural architecture search

Graph Bayesian optimization (BO) has shown potential as a powerful and data-efficient tool for neural architecture search (NAS). Most existing graph BO works focus on developing graph surrogates models, i.e., metrics of networks and/or different kernels to quantify the similarity between networks. However, the acquisition optimization, as a discrete optimization task over graph structures, is not well studied due to the complexity of formulating the graph search space and acquisition functions. This paper presents explicit optimization formulations for graph input space including properties such as reachability and shortest paths, which are used later to formulate graph kernels and the acquisition function. We theoretically prove that the proposed encoding is an equivalent representation of the graph space and provide restrictions for the NAS domain with either node or edge labels. Numerical results over several NAS benchmarks show that our method efficiently finds the optimal architecture for most cases, highlighting its efficacy.

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arXiv2025

P-split formulations: A class of intermediate formulations between big-M and convex hull for disjunctive constraints

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.

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arXiv2025

Training Neural ODEs Using Fully Discretized Simultaneous Optimization

Neural Ordinary Differential Equations (Neural ODEs) represent continuous-time dynamics with neural networks, offering advancements for modeling and control tasks. However, training Neural ODEs requires solving differential equations at each epoch, leading to high computational costs. This work investigates simultaneous optimization methods as a faster training alternative. In particular, we employ a collocation-based, fully discretized formulation and use IPOPT--a solver for large-scale nonlinear optimization--to simultaneously optimize collocation coefficients and neural network parameters. Using the Van der Pol Oscillator as a case study, we demonstrate faster convergence compared to traditional training methods. Furthermore, we introduce a decomposition framework utilizing Alternating Direction Method of Multipliers (ADMM) to effectively coordinate sub-models among data batches. Our results show significant potential for (collocation-based) simultaneous Neural ODE training pipelines.

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arXiv2025

Hierarchical RL-MPC for Demand Response Scheduling

This paper presents a hierarchical framework for demand response optimization in air separation units (ASUs) that combines reinforcement learning (RL) with linear model predictive control (LMPC). We investigate two control architectures: a direct RL approach and a control-informed methodology where an RL agent provides setpoints to a lower-level LMPC. The proposed RL-LMPC framework demonstrates improved sample efficiency during training and better constraint satisfaction compared to direct RL control. Using an industrial ASU case study, we show that our approach successfully manages operational constraints while optimizing electricity costs under time-varying pricing. Results indicate that the RL-LMPC architecture achieves comparable economic performance to direct RL while providing better robustness and requiring fewer training samples to converge. The framework offers a practical solution for implementing flexible operation strategies in process industries, bridging the gap between data-driven methods and traditional control approaches.

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arXiv2025

Scaling Mixed-Integer Programming for Certification of Neural Network Controllers Using Bounds Tightening

Neural networks offer a computationally efficient approximation of model predictive control, but they lack guarantees on the resulting controlled system's properties. Formal certification of neural networks is crucial for ensuring safety, particularly in safety-critical domains such as autonomous vehicles. One approach to formally certify properties of neural networks is to solve a mixed-integer program based on the network. This approach suffers from scalability issues due to the complexity of solving the resulting mixed-integer programs. Nevertheless, these issues can be (partially) mitigated via bound-tightening techniques prior to forming the mixed-integer program, which results in tighter formulations and faster optimisation. This paper presents bound-tightening techniques in the context of neural network explicit control policies. Bound tightening is particularly important when considering problems spanning multiple time steps of a controlled system, as the bounds must be propagated through the problem depth. Several strategies for bound tightening are evaluated in terms of both computational complexity and tightness of the bounds.

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arXiv2024

PC-Gym: Benchmark Environments For Process Control Problems

PC-Gym is an open-source tool for developing and evaluating reinforcement learning (RL) algorithms in chemical process control. It features environments that simulate various chemical processes, incorporating nonlinear dynamics, disturbances, and constraints. The tool includes customizable constraint handling, disturbance generation, reward function design, and enables comparison of RL algorithms against Nonlinear Model Predictive Control (NMPC) across different scenarios. Case studies demonstrate the framework's effectiveness in evaluating RL approaches for systems like continuously stirred tank reactors, multistage extraction processes, and crystallization reactors. The results reveal performance gaps between RL algorithms and NMPC oracles, highlighting areas for improvement and enabling benchmarking. By providing a standardized platform, PC-Gym aims to accelerate research at the intersection of machine learning, control, and process systems engineering. By connecting theoretical RL advances with practical industrial process control applications, offering researchers a tool for exploring data-driven control solutions.

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arXiv2024

System-Aware Neural ODE Processes for Few-Shot Bayesian Optimization

We consider the problem of optimizing initial conditions and termination time in dynamical systems governed by unknown ordinary differential equations (ODEs), where evaluating different initial conditions is costly and the state's value can not be measured in real-time but only with a delay while the measuring device processes the sample. To identify the optimal conditions in limited trials, we introduce a few-shot Bayesian Optimization (BO) framework based on the system's prior information. At the core of our approach is the System-Aware Neural ODE Processes (SANODEP), an extension of Neural ODE Processes (NODEP) designed to meta-learn ODE systems from multiple trajectories using a novel context embedding block. We further develop a two-stage BO framework to effectively incorporate search space constraints, enabling efficient optimization of both initial conditions and observation timings. We conduct extensive experiments showcasing SANODEP's potential for few-shot BO within dynamical systems. We also explore SANODEP's adaptability to varying levels of prior information, highlighting the trade-off between prior flexibility and model fitting accuracy.

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arXiv2024

Transition Constrained Bayesian Optimization via Markov Decision Processes

Bayesian optimization is a methodology to optimize black-box functions. Traditionally, it focuses on the setting where you can arbitrarily query the search space. However, many real-life problems do not offer this flexibility; in particular, the search space of the next query may depend on previous ones. Example challenges arise in the physical sciences in the form of local movement constraints, required monotonicity in certain variables, and transitions influencing the accuracy of measurements. Altogether, such transition constraints necessitate a form of planning. This work extends classical Bayesian optimization via the framework of Markov Decision Processes. We iteratively solve a tractable linearization of our utility function using reinforcement learning to obtain a policy that plans ahead for the entire horizon. This is a parallel to the optimization of an acquisition function in policy space. The resulting policy is potentially history-dependent and non-Markovian. We showcase applications in chemical reactor optimization, informative path planning, machine calibration, and other synthetic examples.

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arXiv2024

Control-Informed Reinforcement Learning for Chemical Processes

This work proposes a control-informed reinforcement learning (CIRL) framework that integrates proportional-integral-derivative (PID) control components into the architecture of deep reinforcement learning (RL) policies. The proposed approach augments deep RL agents with a PID controller layer, incorporating prior knowledge from control theory into the learning process. CIRL improves performance and robustness by combining the best of both worlds: the disturbance-rejection and setpoint-tracking capabilities of PID control and the nonlinear modeling capacity of deep RL. Simulation studies conducted on a continuously stirred tank reactor system demonstrate the improved performance of CIRL compared to both conventional model-free deep RL and static PID controllers. CIRL exhibits better setpoint-tracking ability, particularly when generalizing to trajectories outside the training distribution, suggesting enhanced generalization capabilities. Furthermore, the embedded prior control knowledge within the CIRL policy improves its robustness to unobserved system disturbances. The control-informed RL framework combines the strengths of classical control and reinforcement learning to develop sample-efficient and robust deep reinforcement learning algorithms, with potential applications in complex industrial systems.

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arXiv2024

A Quantile Neural Network Framework for Two-stage Stochastic Optimization

Two-stage stochastic programming is a popular framework for optimization under uncertainty, where decision variables are split between first-stage decisions, and second-stage (or recourse) decisions, with the latter being adjusted after uncertainty is realized. These problems are often formulated using Sample Average Approximation (SAA), where uncertainty is modeled as a finite set of scenarios, resulting in a large "monolithic" problem, i.e., where the model is repeated for each scenario. The resulting models can be challenging to solve, and several problem-specific decomposition approaches have been proposed. An alternative approach is to approximate the expected second-stage objective value using a surrogate model, which can then be embedded in the first-stage problem to produce good heuristic solutions. In this work, we propose to instead model the distribution of the second-stage objective, specifically using a quantile neural network. Embedding this distributional approximation enables capturing uncertainty and is not limited to expected-value optimization, e.g., the proposed approach enables optimization of the Conditional Value at Risk (CVaR). We discuss optimization formulations for embedding the quantile neural network and demonstrate the effectiveness of the proposed framework using several computational case studies including a set of mixed-integer optimization problems.

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arXiv2024

Bayesian optimization as a flexible and efficient design framework for sustainable process systems

Bayesian optimization (BO) is a powerful technology for optimizing noisy expensive-to-evaluate black-box functions, with a broad range of real-world applications in science, engineering, economics, manufacturing, and beyond. In this paper, we provide an overview of recent developments, challenges, and opportunities in BO for design of next-generation process systems. After describing several motivating applications, we discuss how advanced BO methods have been developed to more efficiently tackle important problems in these applications. We conclude the paper with a summary of challenges and opportunities related to improving the quality of the probabilistic model, the choice of internal optimization procedure used to select the next sample point, and the exploitation of problem structure to improve sample efficiency.

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arXiv2023

Mixed-Integer Optimisation of Graph Neural Networks for Computer-Aided Molecular Design

ReLU neural networks have been modelled as constraints in mixed integer linear programming (MILP), enabling surrogate-based optimisation in various domains and efficient solution of machine learning certification problems. However, previous works are mostly limited to MLPs. Graph neural networks (GNNs) can learn from non-euclidean data structures such as molecular structures efficiently and are thus highly relevant to computer-aided molecular design (CAMD). We propose a bilinear formulation for ReLU Graph Convolutional Neural Networks and a MILP formulation for ReLU GraphSAGE models. These formulations enable solving optimisation problems with trained GNNs embedded to global optimality. We apply our optimization approach to an illustrative CAMD case study where the formulations of the trained GNNs are used to design molecules with optimal boiling points.

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arXiv2023

Practical Path-based Bayesian Optimization

There has been a surge in interest in data-driven experimental design with applications to chemical engineering and drug manufacturing. Bayesian optimization (BO) has proven to be adaptable to such cases, since we can model the reactions of interest as expensive black-box functions. Sometimes, the cost of this black-box functions can be separated into two parts: (a) the cost of the experiment itself, and (b) the cost of changing the input parameters. In this short paper, we extend the SnAKe algorithm to deal with both types of costs simultaneously. We further propose extensions to the case of a maximum allowable input change, as well as to the multi-objective setting.

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arXiv2023

Optimizing over trained GNNs via symmetry breaking

Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves optimization problems constrained by trained graph neural networks (GNNs). To circumvent the symmetry issue caused by graph isomorphism, we propose two types of symmetry-breaking constraints: one indexing a node 0 and one indexing the remaining nodes by lexicographically ordering their neighbor sets. To guarantee that adding these constraints will not remove all symmetric solutions, we construct a graph indexing algorithm and prove that the resulting graph indexing satisfies the proposed symmetry-breaking constraints. For the classical GNN architectures considered in this paper, optimizing over a GNN with a fixed graph is equivalent to optimizing over a dense neural network. Thus, we study the case where the input graph is not fixed, implying that each edge is a decision variable, and develop two mixed-integer optimization formulations. To test our symmetry-breaking strategies and optimization formulations, we consider an application in molecular design.

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arXiv2023

Combining Multi-Fidelity Modelling and Asynchronous Batch Bayesian Optimization

Bayesian Optimization is a useful tool for experiment design. Unfortunately, the classical, sequential setting of Bayesian Optimization does not translate well into laboratory experiments, for instance battery design, where measurements may come from different sources and their evaluations may require significant waiting times. Multi-fidelity Bayesian Optimization addresses the setting with measurements from different sources. Asynchronous batch Bayesian Optimization provides a framework to select new experiments before the results of the prior experiments are revealed. This paper proposes an algorithm combining multi-fidelity and asynchronous batch methods. We empirically study the algorithm behavior, and show it can outperform single-fidelity batch methods and multi-fidelity sequential methods. As an application, we consider designing electrode materials for optimal performance in pouch cells using experiments with coin cells to approximate battery performance.

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arXiv2023

Model-based feature selection for neural networks: A mixed-integer programming approach

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.

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arXiv2023

Distributional constrained reinforcement learning for supply chain optimization

This work studies reinforcement learning (RL) in the context of multi-period supply chains subject to constraints, e.g., on production and inventory. We introduce Distributional Constrained Policy Optimization (DCPO), a novel approach for reliable constraint satisfaction in RL. Our approach is based on Constrained Policy Optimization (CPO), which is subject to approximation errors that in practice lead it to converge to infeasible policies. We address this issue by incorporating aspects of distributional RL into DCPO. Specifically, we represent the return and cost value functions using neural networks that output discrete distributions, and we reshape costs based on the associated confidence. Using a supply chain case study, we show that DCPO improves the rate at which the RL policy converges and ensures reliable constraint satisfaction by the end of training. The proposed method also improves predictability, greatly reducing the variance of returns between runs, respectively; this result is significant in the context of policy gradient methods, which intrinsically introduce significant variance during training.

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