32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

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Yoel Zimmermann, Adib Bazgir, Alexander Al-Feghali, Mehrad Ansari, Joshua Bocarsly, L Catherine Brinson, Yuan Chiang, Defne Circi, Min-Hsueh Chiu, Nathan Daelman, Matthew L Evans, Abhijeet S Gangan, Janine George, Hassan Harb, Ghazal Khalighinejad, Sartaaj Takrim Khan, Sascha Klawohn, Magdalena Lederbauer, Soroush Mahjoubi, Bernadette Mohr et al. (15 additional authors not shown)

Published: 30 Sept 2025, Last Modified: 27 Apr 2026Machine Learning: Science and TechnologyEveryoneRevisionsCC BY-SA 4.0
Abstract: 32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery, Zimmermann, Yoel, Bazgir, Adib, Al-Feghali, Alexander, Ansari, Mehrad, Bocarsly, Joshua, Brinson, L Catherine, Chiang, Yuan, Circi, Defne, Chiu, Min-Hsueh, Daelman, Nathan, Evans, Matthew L, Gangan, Abhijeet S, George, Janine, Harb, Hassan, Khalighinejad, Ghazal, Takrim Khan, Sartaaj, Klawohn, Sascha, Lederbauer, Magdalena, Mahjoubi, Soroush, Mohr, Bernadette, Mohamad Moosavi, Seyed, Naik, Aakash, Beste Ozhan, Aleyna, Plessers, Dieter, Roy, Aritra, Schöppach, Fabian, Schwaller, Philippe, Terboven, Carla, Ueltzen, Katharina, Wu, Yue, Zhu, Shang, Janssen, Jan, Li, Calvin, Foster, Ian, Blaiszik, Ben