Active search is a setting in adaptive experimental design where we aim to uncover members of rare, valuable class(es) subject to a budget constraint. An important consideration in this problem is diversity among the discovered targets – in many applications, diverse discoveries offer more insight and may be preferable in downstream tasks. However, most existing active search policies either assume that all targets belong to a common positive class or encourage diversity via simple heuristics. We present a novel formulation of active search with multiple target classes, characterized by a utility function chosen from a flexible family whose members encourage diversity among discoveries via a diminishing returns mechanism. We then study this problem under the Bayesian lens and prove a hardness result for approximating the optimal policy for arbitrary positive, increasing, and concave utility functions. Finally, we design an efficient, nonmyopic approximation to the optimal policy for this class of utilities and demonstrate its superior empirical performance in a variety of experimental settings, including drug discovery.
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Nonmyopic Multifidelity Acitve Search
Active search is a learning paradigm where we seek to identify as many members of a rare, valuable class as possible given a labeling budget. Previous work on active search has assumed access to a faithful (and expensive) oracle reporting experimental results. However, some settings offer access to cheaper surrogates such as computational simulation that may aid in the search. We propose a model of multifidelity active search, as well as a novel, computationally efficient policy for this setting that is motivated by state-of-the-art classical policies. Our policy is nonmyopic and budget aware, allowing for a dynamic tradeoff between exploration and exploitation. We evaluate the performance of our solution on real-world datasets and demonstrate significantly better performance than natural benchmarks.
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- PAR ID:
- 10296614
- Date Published:
- Journal Name:
- Proceedings of Machine Learning Research
- Volume:
- 139
- ISSN:
- 2640-3498
- Page Range / eLocation ID:
- 8109-8118
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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