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Pre-trained Gaussian processes for Bayesian optimization

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tasks, such as , , and even that are expensive to evaluate. A black-box function’s underlying mapping from inputs (configurations of the thing we want to optimize) to outputs (a measure of performance) is unknown. However, we can attempt to understand its internal workings by evaluating the function for different combinations of inputs. Because each evaluation can be computationally expensive, we need to find the best inputs in as few evaluations as possible. BayesOpt works by repeatedly constructing a surrogate model of the black-box function and strategically evaluating the function at the most promising or informative input location, given the information observed so far.


are popular surrogate models for BayesOpt because they are easy to use, can be updated with new data, and provide a confidence level about each of their predictions. The Gaussian process model constructs a ”, we consider the challenge of hyperparameter optimization for deep neural networks using BayesOpt. We propose Hyper BayesOpt (HyperBO), a highly customizable interface with an algorithm that removes the need for quantifying model parameters for Gaussian processes in BayesOpt. For new optimization problems, experts can simply select previous tasks that are relevant to the current task they are trying to solve. HyperBO pre-trains a Gaussian process model on data from those selected tasks, and automatically defines the model parameters before running BayesOpt. HyperBO enjoys theoretical guarantees on the alignment between the pre-trained model and the ground truth, as well as the quality of its solutions for black-box optimization. We share strong results of HyperBO both on ). We also demonstrate that HyperBO is robust to the selection of relevant tasks and has low requirements on the amount of data and tasks for pre-training.




(a commonly used divergence) between the ground truth model and the pre-trained model. Since the ground truth model is unknown, we cannot directly compute this loss function. To solve for this, we introduce two data-driven approximations: (1) Empirical –based methods like , described by the mean (m) and variance (s). Hence the loss function only has those two parameters, m and s, and we can visualize EKL and NLL as follows:




We visualize the Gaussian process (areas shaded in purple are 95% and 99% on inputs encoded to a higher dimensional space with neural networks.




To evaluate HyperBO on challenging and realistic black-box optimization problems, we created on popular image and text datasets, as well as a protein sequence dataset. PD1 contains approximately 50,000 hyperparameter evaluations from 24 different tasks (e.g., tuning ) with roughly 12,000 machine days of computation.




We demonstrate that when pre-training for only a few hours on a single CPU, HyperBO can significantly outperform BayesOpt with carefully hand-tuned models on unseen challenging tasks, including tuning . Even with only ~100 data points per training function, HyperBO can perform competitively against baselines.




(SVHN) dataset and CIFAR100. By pre-training on only ~20 tasks and ~100 data points per task, HyperBO can significantly outperform traditional BayesOpt (with a carefully hand-tuned Gaussian process) on previously unseen tasks.




Conclusion and future work





HyperBO is a framework that pre-trains a Gaussian process and subsequently performs Bayesian optimization with a pre-trained model. With HyperBO, we no longer have to hand-specify the exact quantitative parameters in a Gaussian process. Instead, we only need to identify related tasks and their corresponding data for pre-training. This makes BayesOpt both more accessible and more effective. An important future direction is to enable HyperBO to generalize over heterogeneous search spaces, for which we are developing new algorithms by pre-training a hierarchical probabilistic model.






Acknowledgements





The following members of the Google Research Brain Team conducted this research: Zi Wang, George E. Dahl, Kevin Swersky, Chansoo Lee, Zachary Nado, Justin Gilmer, Jasper Snoek, and Zoubin Ghahramani. We'd like to thank Zelda Mariet and Matthias Feurer for help and consultation on transfer learning baselines. We'd also like to thank Rif A. Saurous for constructive feedback, and Rodolphe Jenatton and David Belanger for feedback on previous versions of the manuscript. In addition, we thank Sharat Chikkerur, Ben Adlam, Balaji Lakshminarayanan, Fei Sha and Eytan Bakshy for comments, and Setareh Ariafar and Alexander Terenin for conversations on animation. Finally, we thank Tom Small for designing the animation for this post.

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