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INORGANIC SYNTHESIS PREDICTIONS USING AI
Yousung Jung1
1Seoul National University, Seoul, South Korea

PAPER: 397/SolidStateChemistry/Keynote (Oral) OS
SCHEDULED: 15:25/Wed. 23 Oct. 2024/Ariadni A

ABSTRACT:

Materials informatics utilizes data to establish relationships between the structures and properties of materials, enabling the exploration of the vastness of the materials space through the use of models. Trained on diverse datasets, the generative models can unlock the potential for predicting novel materials with tailored properties. However, while the key advantage of generative models is a potential to produce novel materials, often times they may be “too novel” and cannot be synthesized. In order to minimize the time and resources for experimental synthesis attempts, models that can predict the synthesizability (and, if synthesizable, synthesis recipes as well) would be immensely helpful. Thus, in this talk, I will delve into two important aspects of materials design: generation and synthesis prediction based on data and machine learning. I will also present the results of using large language models (LLMs) as strong baseline for synthesizability predictions and precursor selection problems. LLMs can also offer explanations for why certain materials are predicted as synthesizable while othere as unsynthesizable.

REFERENCES:
[1] "Large Language Models for Inorganic Synthesis Predictions", J. Am. Chem. Soc.146, 29, 19654–19659 (2024)
[2] "Synthesizability of Materials Stoichiometry using Semi-Supervised Learning", Matter 7, 2294-2312 (2024)
[3] "Predicting Synthesis Recipes of Inorganic Crystal Materials using Elementwise Template Formulation", Chem. Sci. 15, 1039-1045 (2024)
[4] "Perovskite Synthesizability using Graph Neural Networks", npj Comput. Mater. 8, 71 (2022)
[5] "Structure-based Synthesizability Prediction of Crystals using Partially Supervised Learning", J. Am. Chem. Soc. 142 44 18836-18843 (2020)