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OptiTree: Hierarchical Thoughts Generation with Tree Search for LLMOptimization Modeling

Neural Information Processing Systems

Optimization modeling is one of the most crucial but technical parts of operations research (OR). To automate the modeling process, existing works have leveraged large language models (LLMs), prompting them to break down tasks into steps for generating variables, constraints, and objectives. However, due to the highly complex mathematical structures inherent in OR problems, standard fixed-step decomposition often fails to achieve high performance. To address this challenge, we introduce OptiTree, a novel tree search approach designed to enhance modeling capabilities for complex problems through adaptive problem decomposition into simpler subproblems. Specifically, we develop a modeling tree that organizes a wide range of OR problems based on their hierarchical problem taxonomy and complexity, with each node representing a problem category and containing relevant high-level modeling thoughts. Given a problem to model, we recurrently search the tree to identify a series of simpler subproblems and synthesize the global modeling thoughts by adaptively integrating the hierarchical thoughts. Experiments show that OptiTree significantly improves the modeling accuracy compared to the state-of-theart, achieving over 10% improvements on the challenging benchmarks.


Supplementary Materials

Neural Information Processing Systems

We provide the supplements of "Contextual Gaussian Process Bandits with Neural Networks" here. Specifically, we discuss alternative acquisition functions that can be incorporated with the neural network-accompanied Gaussian process (NN-AGP) model in Section 6. In Section 7, we discuss the bandit algorithm with NN-AGP, where the neural network approximation error is considered. In Section 8, we provide the detailed proof of theorems. We provide the experimental details and include additional numerical experiments in Section 9. Last we discuss the limitations of NN-AGP and propose the potential approaches to addressing the limitations for future work, including sparse NN-AGP for alleviating computational burdens and transfer learning with NN-AGP to address cold-start issue; see Section 10. In the main text, we employ the upper confidence bound function as the acquisition function in the contextual Bayesian optimization approach. Here, we provide two alternative choices: Thompson sampling (TS) and knowledge gradient (KG). We describe the two procedures of the contextual GP bandit problems with NN-AGP, where the acquisition function is replaced by TS or KG. It chooses the action that maximizes the expected reward with respect to a random belief that is drawn for a posterior distribution. Besides the multi-armed bandit problems, TS has also achieved both theoretical and practical success in BO and Gaussian process regression. For more detailed discussions on TS, we refer to [87, 88]. Specifically, we propose a neural network-accompanied Gaussian process Thompson sampling (NNAGP-TS) approach to address contextual GP bandits. The approach works as follows. In each iteration, NN-AGP-TS first fits an NN-AGP model with the historic data. Then, given the current contextual variable, a realization of the Gaussian process with respect to x X is sampled from the posterior distribution conditional on the historic data1.




A Appendix: Proofs and Algorithms A.1 Proofs of results in Section 4 Proof of Proposition 4.1. Plug B

Neural Information Processing Systems

(Bertsekas, 1999). Algorithm 1. Furthermore, we call ห† f (), X We can show that | f () ห† f () |, 8 2 [, ] . Besides, computing the upper bound claimed in Proposition 4.2 requires finding The second equality is from the fact that the objective function is affine w.r.t. Finally, we verify the rest two components. Finally, we verify the rest two components. This finishes the proof of our claim.