Guided synthesis of EMT zeolites by machine learning

Abstract

Zeolites are microporous crystalline materials with diverse frameworks, widely used in industrial applications such as petroleum refining and molecular separation. Unlike most zeolites, EMT can be synthesized under mild conditions (at low temperatures and without the use of organic structure-directing agents), making it attractive for cost-effective and environmentally sustainable production. However, the specific synthesis conditions that selectively produce EMT rather than similar frameworks like FAU are not yet well established. In this work, we develop machine learning (ML) models to guide the discovery of synthesis conditions for EMT zeolites. Our dataset comprises 174 experimental synthesis attempts, recording reaction time, temperature, silica and alumina sources, Si/Al stoichiometric ratio, and other synthesis parameters. We apply both classical ML methods and pretrained foundation models to predict zeolite framework outcomes from these synthesis parameters. Feature importance analysis identifies critical parameters for EMT formation, validating known synthesis principles. Leveraging the ML models, we explore the synthesis space and identify six promising new conditions for EMT formation. Experimental validation confirms EMT crystallization in five cases, including two with Si/Al stoichiometric ratios outside the training dataset's range. Evaluation on independent literature-reported synthesis conditions further demonstrates the generalizability of the model. This work demonstrates a data-driven approach to accelerating zeolite synthesis, closing the loop between ML prediction and experimental validation.