Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language Models
This work tests a model's ability to rank conformers by stability, suggesting that it emerged unintendedly from models training on linked but conceptually different tasks, and suggests that current frontier models offer a realistic starting point for AI-driven molecular design.
Gregorii A. Semakin, T. Losev, Ilya V. Prolomov et al.
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