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In Honor of Nobel Laureate Dr. Avram Hershko
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SIPS 2024 takes place from October 20 - 24, 2024 at the Out of the Blue Resort in Crete, Greece

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More than 500 abstracts submitted from over 50 countries


Featuring many Nobel Laureates and other Distinguished Guests

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Oral Presentations


SESSION:
SolidStateChemistryWedPM2-R7
Kanatzidis International Symposium (4th Intl. Symp. on Materials/Solid State Chemistry and Nanoscience for Sustainable Development)
Wed. 23 Oct. 2024 / Room: Ariadni A
Session Chairs: Myung-Gil Kim; Yihui He; Student Monitors: TBA

15:25: [SolidStateChemistryWedPM208] OS Keynote
INORGANIC SYNTHESIS PREDICTIONS USING AI
Yousung Jung1
1Seoul National University, Seoul, South Korea
Paper ID: 397 [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)


15:45 COFFEE BREAK/POSTERS/EXHIBITION - Ballroom Foyer