An official website of the United States government
Many real-world analytics problems involve two significant challenges: prediction and optimization. Because of the typically complex nature of each challenge, the standard paradigm is predict-then-optimize. By and large, machine learning tools are intended to minimize prediction error and do not account for how the predictions will be used in the downstream optimization problem. In contrast, we propose a new and very general framework, called Smart “Predict, then Optimize” (SPO), which directly leverages the optimization problem structure—that is, its objective and constraints—for designing better prediction models. A key component of our framework is the SPO loss function, which measures the decision error induced by a prediction. Training a prediction model with respect to the SPO loss is computationally challenging, and, thus, we derive, using duality theory, a convex surrogate loss function, which we call the SPO+ loss. Most importantly, we prove that the SPO+ loss is statistically consistent with respect to the SPO loss under mild conditions. Our SPO+ loss function can tractably handle any polyhedral, convex, or even mixed-integer optimization problem with a linear objective. Numerical experiments on shortest-path and portfolio-optimization problems show that the SPO framework can lead to significant improvement under the predict-then-optimize paradigm, in particular, when the prediction model being trained is misspecified. We find that linear models trained using SPO+ loss tend to dominate random-forest algorithms, even when the ground truth is highly nonlinear. This paper was accepted by Yinyu Ye, optimization. Supplemental Material: Data and the online appendix are available at https://doi.org/10.1287/mnsc.2020.3922
more »
« less
Data‐driven decision‐focused surrogate modeling
Abstract We introduce the concept of decision‐focused surrogate modeling for solving computationally challenging nonlinear optimization problems in real‐time settings. The proposed data‐driven framework seeks to learn a simpler, for example, convex, surrogate optimization model that is trained to minimize thedecision prediction error, which is defined as the difference between the optimal solutions of the original and the surrogate optimization models. The learning problem, formulated as a bilevel program, can be viewed as a data‐driven inverse optimization problem to which we apply a decomposition‐based solution algorithm from previous work. We validate our framework through numerical experiments involving the optimization of common nonlinear chemical processes such as chemical reactors, heat exchanger networks, and material blending systems. We also present a detailed comparison of decision‐focused surrogate modeling with standard data‐driven surrogate modeling methods and demonstrate that our approach is significantly more data‐efficient while producing simple surrogate models with high decision prediction accuracy.
more »
« less
- Award ID(s):
- 2044077
- PAR ID:
- 10485279
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- AIChE Journal
- Volume:
- 70
- Issue:
- 4
- ISSN:
- 0001-1541
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
The widespread integration of deep neural networks in developing data-driven surrogate models for high-fidelity simulations of complex physical systems highlights the critical necessity for robust uncertainty quantification techniques and credibility assessment methodologies, ensuring the reliable deployment of surrogate models in consequential decision-making. This study presents the Occam Plausibility Algorithm for surrogate models (OPAL-surrogate), providing a systematic framework to uncover predictive neural network-based surrogate models within the large space of potential models, including various neural network classes and choices of architecture and hyperparameters. The framework is grounded in hierarchical Bayesian inferences and employs model validation tests to evaluate the credibility and prediction reliability of the surrogate models under uncertainty. Leveraging these principles, OPAL- surrogate introduces a systematic and efficient strategy for balancing the trade-off between model complexity, accuracy, and prediction uncertainty. The effectiveness of OPAL-surrogate is demonstrated through two modeling problems, including the deformation of porous materials for building insulation and turbulent combustion flow for ablation of solid fuels within hybrid rocket motors.more » « less
-
Abstract Having the ability to analyze, simulate, and optimize complex systems is becoming more important in all engineering disciplines. Decision‐making using complex systems usually leads to nonlinear optimization problems, which rely on computationally expensive simulations. Therefore, it is often challenging to detect the actual structure of the optimization problem and formulate these problems with closed‐form analytical expressions. Surrogate‐based optimization of complex systems is a promising approach that is based on the concept of adaptively fitting and optimizing approximations of the input–output data. Standard surrogate‐based optimization assumes the degrees of freedom are known a priori; however, in real applications the sparsity and the actual structure of the black‐box formulation may not be known. In this work, we propose to select the correct variables contributing to each objective function and constraints of the black‐box problem, by formulating the identification of the true sparsity of the formulation as a nonlinear feature selection problem. We compare three variable selection criteria based on Support Vector Regression and develop efficient algorithms to detect the sparsity of black‐box formulations when only a limited amount of deterministic or noisy data is available.more » « less
-
Many sequential decision making tasks can be viewed as combinatorial optimiza- tion problems over a large number of actions. When the cost of evaluating an ac- tion is high, even a greedy algorithm, which iteratively picks the best action given the history, is prohibitive to run. In this paper, we aim to learn a greedy heuris- tic for sequentially selecting actions as a surrogate for invoking the expensive oracle when evaluating an action. In particular, we focus on a class of combinato- rial problems that can be solved via submodular maximization (either directly on the objective function or via submodular surrogates). We introduce a data-driven optimization framework based on the submodular-norm loss, a novel loss func- tion that encourages the resulting objective to exhibit diminishing returns. Our framework outputs a surrogate objective that is efficient to train, approximately submodular, and can be made permutation-invariant. The latter two properties al- low us to prove strong approximation guarantees for the learned greedy heuristic. Furthermore, our model is easily integrated with modern deep imitation learning pipelines for sequential prediction tasks. We demonstrate the performance of our algorithm on a variety of batched and sequential optimization tasks, including set cover, active learning, and data-driven protein engineering.more » « less
-
Offline optimization is an emerging problem in many experimental engineering domains including protein, drug or aircraft design, where online experimentation to collect evaluation data is too expensive or dangerous. To avoid that, one has to optimize an unknown function given only its offline evaluation at a fixed set of inputs. A naive solution to this problem is to learn a surrogate model of the unknown function and optimize this surrogate instead. However, such a naive optimizer is prone to erroneous overestimation of the surrogate (possibly due to over-fitting on a biased sample of function evaluation) on inputs outside the offline dataset. Prior approaches addressing this challenge have primarily focused on learning robust surrogate models. However, their search strategies are derived from the surrogate model rather than the actual offline data. To fill this important gap, we introduce a new learning-to-search perspective for offline optimization by reformulating it as an offline reinforcement learning problem. Our proposed policy-guided gradient search approach explicitly learns the best policy for a given surrogate model created from the offline data. Our empirical results on multiple benchmarks demonstrate that the learned optimization policy can be combined with existing offline surrogates to significantly improve the optimization performance.more » « less
