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Joe Cavanagh

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Open access 2026

Exploring Transition Metal Complexes with Large Language Models

Here we use a large language model for the exploration of chemical space of transition metal complexes (TMCs), fine-tuning the open-source Llama-3.2-1B model with a variation of the SMILES string...

Yun-Sheng Liu, Jacob W. Toney, Joe Cavanagh et al. · 4 citations
Open access Aug 2026

LinkLlama: Enabling a Large Language Model for Chemically Reasonable Linker Design.

LinkLlama is presented, a fine-tuned Meta Llama 3 model that bridges the gap between text-based generation and 3D spatial awareness, offering a highly controllable and chemically robust framework to accelerate linker design and drug discovery in general.

Kun-Yang Sun, Ying-Ze Wang, Justin Purnomo et al. · 0 citations
Preprint Jul 2026

How Well Can Frontier Large Language Models Generate Structures? High Quality Prediction of Molecular Geometries with Help from Fine-Tuning

It is shown that enhancing an LLMs capabilities for robust prediction of small molecule geometries still retains nearly all of its pre-trained language abilities by randomly mixing in small quantities of natural language prompt-response pairs into the fine-tuning.

Joe Cavanagh, Jonathan Arnold, G. Alteri et al. · 0 citations

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