Author

Igor V. Alabugin

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#small language model Preprint Sep 2026

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. · 0 citations

Jul 2026

Chemical Knowledge as Compression: Why Chemistry Still Needs Chemists in the Age of AI.

It is argued that this approach is best understood as compression: deliberate, lossy, and interpretable reductions of chemical details that generalize surprisingly well across molecules, reactions, and domains.

Oliver Steinbock, Wen Zhu, Wei Yang et al. · Chemistry · 0 citations