Predicting synthesis recipes of inorganic crystal materials using elementwise template formulation

Abstract

While advances in computational techniques have accelerated virtual materials design, the actual synthesis of predicted candidate materials is still an expensive and slow process. While a few initial studies attempted to predict the synthesis routes for inorganic crystals, the existing models do not yield the priority of predictions and could produce thermodynamically unrealistic precursor chemicals. Here, we propose an element-wise graph neural network to predict inorganic synthesis recipes. The trained model outperforms the popularity-based statistical baseline model for the top-k exact match accuracy test, showing the validity of our approach for inorganic solid-state synthesis. We further validate our model by the publication-year-split test, where the model trained based on the materials data until the year 2016 is shown to successfully predict synthetic precursors for the materials synthesized after 2016. The high correlation between the probability score and prediction accuracy suggests that the probability score can be interpreted as a measure of confidence levels, which can offer the priority of the predictions. An inorganic retrosynthesis model is proposed based on the concept of source element formulation and precursor templates.