Bayesian optimization relies on iteratively constructing and optimizing an acquisition function. The latter turns out to be a challenging, non-convex optimization problem itself. Despite the relative importance of this step, most algorithms employ sampling- or gradient-based methods, which do not provably converge to global optima. This work investigates mixed-integer programming (MIP) as a paradigm for \emph{global} acquisition function optimization. Specifically, our Piecewise-linear Kernel Mixed Integer Quadratic Programming (PK-MIQP) formulation introduces a piecewise-linear approximation for Gaussian process kernels and admits a corresponding MIQP representation for acquisition functions. The proposed method is applicable to uncertainty-based acquisition functions for any stationary or dot-product kernel. We analyze the theoretical regret bounds of the proposed approximation, and empirically demonstrate the framework on synthetic functions, constrained benchmarks, and a hyperparameter tuning task.

To avoid myopic behavior, multi-step lookahead Bayesian optimization (BO) algorithms consider the sequential nature of BO and have demonstrated promising results in recent years. However, owing to the curse of dimensionality, most of these methods make significant approximations or suffer scalability issues. This paper presents a novel reinforcement learning (RL)-based framework for multi-step lookahead BO in high-dimensional black-box optimization problems. The proposed method enhances the scalability and decision-making quality of multi-step lookahead BO by efficiently solving the sequential dynamic program of the BO process in a near-optimal manner using RL. We first introduce an Attention-DeepSets encoder to represent the state of knowledge to the RL agent and subsequently propose a multi-task, fine-tuning procedure based on end-to-end (encoder-RL) on-policy learning. We evaluate the proposed method, EARL-BO (Encoder Augmented RL for BO), on synthetic benchmark functions and hyperparameter tuning problems, finding significantly improved performance compared to existing multi-step lookahead and high-dimensional BO methods.

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.

Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemical datasets are often inaccessible to the machine learning community as they tend to require cleaning, thorough understanding of the chemistry, or are simply not available. In this paper, we introduce a novel dataset for yield prediction, providing the first-ever transient flow dataset for machine learning benchmarking, covering over 1200 process conditions. While previous datasets focus on discrete parameters, our experimental set-up allow us to sample a large number of continuous process conditions, generating new challenges for machine learning models. We focus on solvent selection, a task that is particularly difficult to model theoretically and therefore ripe for machine learning applications. We showcase benchmarking for regression algorithms, transfer-learning approaches, feature engineering, and active learning, with important applications towards solvent replacement and sustainable manufacturing.

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. • QNNs approximate second-stage cost distributions in two-stage optimization. • Enables CVaR-based risk-aversion without large scenario sets. • Single trained model solves various instances rapidly. • Achieves near-optimal solutions significantly faster than traditional SAA.

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.

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.

"Bayesian Optimization is a very effective tool for optimizing expensive black-box functions. Inspired by applications developing and characterizing reaction chemistry using droplet microfluidic reactors, we consider a novel setting where the expense of evaluating the function can increase significantly when making large input changes between iterations. We further assume we are working asynchronously, meaning we have to decide on new queries before we finish evaluating previous experiments. This paper investigates the problem and introduces 'Sequential Bayesian Optimization via Adaptive Connecting Samples' (SnAKe), which provides a solution by considering large batches of queries and preemptively building optimization paths that minimize input costs. We investigate some convergence properties and empirically show that the algorithm is able to achieve regret similar to classical Bayesian Optimization algorithms in both the synchronous and asynchronous settings, while reducing the input costs significantly. We show the method is robust to the choice of its single hyper-parameter and provide a parameter-free alternative."

Tree ensembles can be well-suited for black-box optimization tasks such as algorithm tuning and neural architecture search, as they achieve good predictive performance with little or no manual tuning, naturally handle discrete feature spaces, and are relatively insensitive to outliers in the training data. Two well-known challenges in using tree ensembles for black-box optimization are (i) effectively quantifying model uncertainty for exploration and (ii) optimizing over the piece-wise constant acquisition function. To address both points simultaneously, we propose using the kernel interpretation of tree ensembles as a Gaussian Process prior to obtain model variance estimates, and we develop a compatible optimization formulation for the acquisition function. The latter further allows us to seamlessly integrate known constraints to improve sampling efficiency by considering domain-knowledge in engineering settings and modeling search space symmetries, e.g., hierarchical relationships in neural architecture search. Our framework performs as well as state-of-the-art methods for unconstrained black-box optimization over continuous/discrete features and outperforms competing methods for problems combining mixed-variable feature spaces and known input constraints.

The optimization and machine learning toolkit (OMLT) is an open-source software package incorporating neural network and gradient-boosted tree surrogate models, which have been trained using machine learning, into larger optimization problems. We discuss the advances in optimization technology that made OMLT possible and show how OMLT seamlessly integrates with the algebraic modeling language Pyomo. We demonstrate how to use OMLT for solving decision-making problems in both computer science and engineering.

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.