Materials Chemistry

Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models

Authors

Abstract

Machine learning is a useful tool for accelerating materials discovery, however it is a challenge to develop accurate methods that successfully transfer between domains while also broadening the scope of reaction conditions considered. In this paper, we consider how active- and transfer-learning methods can be used as building blocks for predicting reaction outcomes of metal halide perovskite synthesis. We then introduce a serendipity-based recommendation system that guides these methods to balance novelty and accuracy. The model-agnostic recommendation system is tested across active- and transfer-learning algorithms, using laboratory experiments for training and testing and a time-separated hold out that includes four different chemical systems. The serendipity recommendation system achieves high accuracy while increasing the scope of the synthesis conditions explored.

Content

Thumbnail image of serendipity_manuscript.pdf

Supplementary material

Thumbnail image of serendipity_SI.pdf
SI
Supplementary information

Supplementary weblinks

Github repository containing data and code
This github repository contains training and result data along with all open sourced machine learning models