10 accepted papers
Graph-structured data are central to many scientific and industrial applications where the goal is to optimize expensive black-box objectives defined over graph structures or node configurations---as seen in molecular design, supply chains, and sensor placement. Bayesian optimization offers a princi…
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 int…
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 scalabilit…
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 pr…
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 underst…
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…
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 n…
"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 significa…
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 trainin…
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…