conformer generation 1fine-tuning 1large language models 1molecular geometry prediction 1z-matrix representation 1
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physics.chem-ph2026
How Well Can Frontier Large Language Models Generate Structures? High Quality Prediction of Molecular Geometries with Help from Fine-Tuning
Joseph M. Cavanagh, Jonathan B. Arnold, Giovanni Battista Alteri +2
The paper explores fine‑tuning large language models to predict equilibrium geometries and conformers of small organic and drug‑like molecules, showing that Z‑matrix representation…
physics.chem-ph2026
SmileyLlama: Modifying Large Language Models for Directed Chemical Space Exploration
Joseph M. Cavanagh, Kunyang Sun, Andrew Gritsevskiy +4
We show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecul…