| Autor: |
Venkateswaran Shekar, Vincent Yu, Benjamin J. Garcia, David Benjamin Gordon, Gemma E. Moran, David M. Blei, Loïc M. Roch, Alberto García-Durán, Mansoor Ani Najeeb, Margaret Zeile, Philip W. Nega, Zhi Li, Mina A. Kim, Emory M. Chan, Alexander J. Norquist, Sorelle Friedler, Joshua Schrier |
| Rok vydání: |
2022 |
| DOI: |
10.26434/chemrxiv-2022-l1wpf-v2 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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