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Register a new userA General Framework for Multi-fidelity Bayesian Optimization with Gaussian Processes
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How can we efficiently gather information to optimize an unknown function, when presented with multiple, mutually dependent information sources with different costs? For example, when optimizing a robotic system, intelligently trading off computer simulations and real robot testings can lead to significant savings. Existing methods, such as multi-fidelity GP-UCB or Entropy Search-based approaches, either make simplistic assumptions on the interaction among different fidelities or use simple heuristics that lack theoretical guarantees. In this paper, we study multi-fidelity Bayesian optimization with complex structural dependencies among multiple outputs, and propose MF-MI-Greedy, a principled algorithmic framework for addressing this problem. In particular, we model different fidelities using additive Gaussian processes based on shared latent structures with the target function. Then we use cost-sensitive mutual information gain for efficient Bayesian global optimization. We propose a simple notion of regret which incorporates the cost of different fidelities, and prove that MF-MI-Greedy achieves low regret. We demonstrate the strong empirical performance of our algorithm on both synthetic and real-world datasets.
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We apply numerical methods in combination with finite-difference-time-domain (FDTD) simulations to optimize transmission properties of plasmonic mirror color filters using a multi-objective figure of merit over a five-dimensional parameter space by utilizing novel multi-fidelity Gaussian processes approach. We compare these results with conventional derivative-free global search algorithms, such as (single-fidelity) Gaussian Processes optimization scheme, and Particle Swarm Optimization---a commonly used method in nanophotonics community, which is implemented in Lumerical commercial photonics software. We demonstrate the performance of various numerical optimization approaches on several pre-collected real-world datasets and show that by properly trading off expensive information sources with cheap simulations, one can more effectively optimize the transmission properties with a fixed budget.
Bayesian optimization (BO) is a powerful approach for optimizing black-box, expensive-to-evaluate functions. To enable a flexible trade-off between the cost and accuracy, many applications allow the function to be evaluated at different fidelities. In order to reduce the optimization cost while maximizing the benefit-cost ratio, in this paper, we propose Batch Multi-fidelity Bayesian Optimization with Deep Auto-Regressive Networks (BMBO-DARN). We use a set of Bayesian neural networks to construct a fully auto-regressive model, which is expressive enough to capture strong yet complex relationships across all the fidelities, so as to improve the surrogate learning and optimization performance. Furthermore, to enhance the quality and diversity of queries, we develop a simple yet efficient batch querying method, without any combinatorial search over the fidelities. We propose a batch acquisition function based on Max-value Entropy Search (MES) principle, which penalizes highly correlated queries and encourages diversity. We use posterior samples and moment matching to fulfill efficient computation of the acquisition function and conduct alternating optimization over every fidelity-input pair, which guarantees an improvement at each step. We demonstrate the advantage of our approach on four real-world hyperparameter optimization applications.
In computer science, there exist a large number of optimization problems defined on graphs, that is to find a best node state configuration or a network structure such that the designed objective function is optimized under some constraints. However, these problems are notorious for their hardness to solve because most of them are NP-hard or NP-complete. Although traditional general methods such as simulated annealing (SA), genetic algorithms (GA) and so forth have been devised to these hard problems, their accuracy and time consumption are not satisfying in practice. In this work, we proposed a simple, fast, and general algorithm framework based on advanced automatic differentiation technique empowered by deep learning frameworks. By introducing Gumbel-softmax technique, we can optimize the objective function directly by gradient descent algorithm regardless of the discrete nature of variables. We also introduce evolution strategy to parallel version of our algorithm. We test our algorithm on three representative optimization problems on graph including modularity optimization from network science, Sherrington-Kirkpatrick (SK) model from statistical physics, maximum independent set (MIS) and minimum vertex cover (MVC) problem from combinatorial optimization on graph. High-quality solutions can be obtained with much less time consuming compared to traditional approaches.
One major impediment to the wider use of deep learning for clinical decision making is the difficulty of assigning a level of confidence to model predictions. Currently, deep Bayesian neural networks and sparse Gaussian processes are the main two scalable uncertainty estimation methods. However, deep Bayesian neural network suffers from lack of expressiveness, and more expressive models such as deep kernel learning, which is an extension of sparse Gaussian process, captures only the uncertainty from the higher level latent space. Therefore, the deep learning model under it lacks interpretability and ignores uncertainty from the raw data. In this paper, we merge features of the deep Bayesian learning framework with deep kernel learning to leverage the strengths of both methods for more comprehensive uncertainty estimation. Through a series of experiments on predicting the first incidence of heart failure, diabetes and depression applied to large-scale electronic medical records, we demonstrate that our method is better at capturing uncertainty than both Gaussian processes and deep Bayesian neural networks in terms of indicating data insufficiency and distinguishing true positive and false positive predictions, with a comparable generalisation performance. Furthermore, by assessing the accuracy and area under the receiver operating characteristic curve over the predictive probability, we show that our method is less susceptible to making overconfident predictions, especially for the minority class in imbalanced datasets. Finally, we demonstrate how uncertainty information derived by the model can inform risk factor analysis towards model interpretability.
We consider multi-objective optimization (MOO) of an unknown vector-valued function in the non-parametric Bayesian optimization (BO) setting, with the aim being to learn points on the Pareto front of the objectives. Most existing BO algorithms do not model the fact that the multiple objectives, or equivalently, tasks can share similarities, and even the few that do lack rigorous, finite-time regret guarantees that capture explicitly inter-task structure. In this work, we address this problem by modelling inter-task dependencies using a multi-task kernel and develop two novel BO algorithms based on random scalarizations of the objectives. Our algorithms employ vector-valued kernel regression as a stepping stone and belong to the upper confidence bound class of algorithms. Under a smoothness assumption that the unknown vector-valued function is an element of the reproducing kernel Hilbert space associated with the multi-task kernel, we derive worst-case regret bounds for our algorithms that explicitly capture the similarities between tasks. We numerically benchmark our algorithms on both synthetic and real-life MOO problems, and show the advantages offered by learning with multi-task kernels.
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