Incorporating Expert Prior Knowledge into Experimental Design via Posterior Sampling
This work addresses the challenge of reducing experimental costs in scientific domains where expert knowledge is available but underutilized, representing an incremental improvement over existing Bayesian optimization methods.
The paper tackles the problem of accelerating experimental design by incorporating expert prior knowledge about the global optimum into Bayesian optimization, resulting in demonstrated advantages in optimizing synthetic functions, tuning classifier hyperparameters, and a real-world polymer fiber synthesis experiment.
Scientific experiments are usually expensive due to complex experimental preparation and processing. Experimental design is therefore involved with the task of finding the optimal experimental input that results in the desirable output by using as few experiments as possible. Experimenters can often acquire the knowledge about the location of the global optimum. However, they do not know how to exploit this knowledge to accelerate experimental design. In this paper, we adopt the technique of Bayesian optimization for experimental design since Bayesian optimization has established itself as an efficient tool for optimizing expensive black-box functions. Again, it is unknown how to incorporate the expert prior knowledge about the global optimum into Bayesian optimization process. To address it, we represent the expert knowledge about the global optimum via placing a prior distribution on it and we then derive its posterior distribution. An efficient Bayesian optimization approach has been proposed via posterior sampling on the posterior distribution of the global optimum. We theoretically analyze the convergence of the proposed algorithm and discuss the robustness of incorporating expert prior. We evaluate the efficiency of our algorithm by optimizing synthetic functions and tuning hyperparameters of classifiers along with a real-world experiment on the synthesis of short polymer fiber. The results clearly demonstrate the advantages of our proposed method.