Digital Exploration of Metal-Organic Polyhedra in The World Avatar

Aleksandar Kondinski, Simon D. Rihm, Pei Chong, Yong Ren Tan, Srishti Ganguly, Sebastian Mosbach, Jethro Akroyd, Ari Fischer, Xu Rong, Markus Kraft

Keywords: Metal Organic Polyhedra (MOPs), knowledge engineering, synthesis, DFT, LLM, ontology, TWA, knowedge graph

TL;DR: A knowledge-driven pipeline combining rational design, automation, and LLM methods to accelerate MOP discovery, screening, and synthesis in The World Avatar.

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Submission Number: 32