@inproceedings{
nguyen2023expt,
title={Ex{PT}: Synthetic Pretraining for Few-Shot Experimental Design},
author={Tung Nguyen and Sudhanshu Agrawal and Aditya Grover},
booktitle={AI for Accelerated Materials Design - NeurIPS 2023 Workshop},
year={2023},
url={https://openreview.net/forum?id=4zUU50Ddhc}
}
Experimental design for optimizing black-box functions is a fundamental problem in many science and engineering fields. In this problem, sample efficiency is crucial due to the time, money, and safety costs of real-world design evaluations. Existing approaches either rely on active data collection or access to large, labeled datasets of past experiments, making them impractical in many real-world scenarios. In this work, we address the more challenging yet realistic setting of few-shot experimental design, where only a few labeled data points of input designs and their corresponding values are available. We introduce Experiment Pretrained Transformers (ExPT), a foundation model for few-shot experimental design that combines unsupervised learning and in-context pretraining. In ExPT, we only assume knowledge of a finite collection of unlabelled data points from the input domain and pretrain a transformer neural network to optimize diverse synthetic functions defined over this domain. Unsupervised pretraining allows ExPT to adapt to any design task at test time in an in-context fashion by conditioning on a few labeled data points from the target task and generating the candidate optima. We evaluate ExPT on few-shot experimental design in challenging domains and demonstrate its superior generality and performance compared to existing methods. The source code is available at https://github.com/tung-nd/ExPT.git.
ExPT: Synthetic Pretraining for Few-Shot Experimental Design
Tung Nguyen Sudhanshu Agrawal Aditya Grover