Accelerating Experimental Design by Incorporating Experimenter Hunches

Cheng Li, Rana Santu, Sunil Gupta, Vu Nguyen, Svetha Venkatesh, Alessandra Sutti, David Rubin De Celis Leal, Teo Slezak, Murray Height, Mazher Mohammed, Ian Gibson

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

8 Citations (Scopus)
4 Downloads (Pure)


Experimental design is a process of obtaining a product with target property via experimentation. Bayesian optimization offers a sample-efficient tool for experimental design when experiments are expensive. Often, expert experimenters have 'hunches' about the behavior of the experimental system, offering potentials to further improve the efficiency. In this paper, we consider per-variable monotonic trend in the underlying property that results in a unimodal trend in those variables for a target value optimization. For example, sweetness of a candy is monotonic to the sugar content. However, to obtain a target sweetness, the utility of the sugar content becomes a unimodal function, which peaks at the value giving the target sweetness and falls off both ways. In this paper, we propose a novel method to solve such problems that achieves two main objectives: a) the monotonicity information is used to the fullest extent possible, whilst ensuring that b) the convergence guarantee remains intact. This is achieved by a two-stage Gaussian process modeling, where the first stage uses the monotonicity trend to model the underlying property, and the second stage uses 'virtual' samples, sampled from the first, to model the target value optimization function. The process is made theoretically consistent by adding appropriate adjustment factor in the posterior computation, necessitated because of using the 'virtual' samples. The proposed method is evaluated through both simulations and real world experimental design problems of a) new short polymer fiber with the target length, and b) designing of a new three dimensional porous scaffolding with a target porosity. In all scenarios our method demonstrates faster convergence than the basic Bayesian optimization approach not using such 'hunches'.

Original languageEnglish
Title of host publication2018 IEEE International Conference on Data Mining, ICDM 2018
Number of pages10
ISBN (Electronic)9781538691588
Publication statusPublished - 27 Dec 2018
Externally publishedYes
Event18th IEEE International Conference on Data Mining, ICDM 2018 - Singapore, Singapore
Duration: 17 Nov 201820 Nov 2018
Conference number: 18

Publication series

NameProceedings - IEEE International Conference on Data Mining, ICDM
ISSN (Print)1550-4786


Conference18th IEEE International Conference on Data Mining, ICDM 2018
Abbreviated titleICDM 2018


  • Bayesian optimization
  • Experimental design
  • Hyper-parameter tuning
  • Monotonicity knowledge
  • Prior knowledge


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