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

التفاصيل البيبلوغرافية
العنوان: Serendipity based recommender system for perovskites material discovery: balancing exploration and exploitation across multiple models
المؤلفون: 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
بيانات النشر: American Chemical Society (ACS), 2022.
سنة النشر: 2022
الوصف: 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.
DOI: 10.26434/chemrxiv-2022-l1wpf-v2
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9b7d8eb73803574e204f28241acb281
https://doi.org/10.26434/chemrxiv-2022-l1wpf-v2
Rights: OPEN
رقم الانضمام: edsair.doi.dedup.....f9b7d8eb73803574e204f28241acb281
قاعدة البيانات: OpenAIRE
الوصف
DOI:10.26434/chemrxiv-2022-l1wpf-v2