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RESEARCH PAPER · Chemical Reviews · 2026

General-Purpose Models for the Chemical Sciences: LLMs and Beyond

Nawaf Alampara, Anagha Aneesh, Martiño Ríos-García, Adrian Mirza, Mara Schilling-Wilhelmi, Ali Asghar Aghajani, Meiling Sun, Gordan Prastalo, Kevin Maik Jablonka

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Open in your workspace →Saved 2026-10-14 · complete coverage
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General-Purpose Models for the Chemical Sciences: LLMs and BeyondOriginalMolecular machine learning in chemical process design5Can You Help ChatGPT Get an “A” in Organic Chemistry? Teaching Effective Prompting of Large Language Models for Reaction Prediction33DTMC-LLM: A 3D Geometry-Aware Large Language Model for Transition Metal Complexes0LLM-driven materials knowledge extraction: multimodal parsing, ontology, and agentic systems0From chemometrics to foundation models in pharmaceutical analysis: Current evidence, limitations, and future directions0LLMs predict material properties based on atom types and not atom positions0

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  1. Molecular machine learning in chemical process design

    Current Opinion in Chemical Engineering · 2026-03-18

    Jan G. Rittig, Manuel Dahmen, Martin Grohe, Philippe Schwaller, Alexander Mitsos

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  2. Can You Help ChatGPT Get an “A” in Organic Chemistry? Teaching Effective Prompting of Large Language Models for Reaction Prediction

    Journal of Chemical Education · 2026-03-27

    Elizabeth S. Thrall, Olivia M. Vanden Assem, Julia A. Schneider, Joshua Schrier, Sebastian Tassoti

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  3. 3DTMC-LLM: A 3D Geometry-Aware Large Language Model for Transition Metal Complexes

    Journal of Chemical Information and Modeling · 2026-06-25

    J ZHU, Farshad Shiri, Liren Xiao, Yizhou Wang, Haibin Su, Zhenyang Lin

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  4. LLM-driven materials knowledge extraction: multimodal parsing, ontology, and agentic systems

    Journal of Materials Informatics · 2026-07-31

    Shuai Yang, Yimeng Wang, Qiong Tu, Nian Ran, Ying Lu

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  5. From chemometrics to foundation models in pharmaceutical analysis: Current evidence, limitations, and future directions

    Current Pharmaceutical Analysis · 2026-08-12

    Annasaheb S. Gaikwad

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  6. LLMs predict material properties based on atom types and not atom positions

    Nature Computational Science · 2026-10-13

    Read original paper ↗ ·
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