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Large Language Models are versatile, general-purpose tools with a wide range of applications.
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
Weininger, D · 1988
Earlier work this paper cites.
www.nmrdb.org: Resurrecting and Processing NMR Spectra On-line
Banfi, D. & Patiny, L · 2008
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Chemical Name to Structure: OPSIN, an Open Source Solution
Lowe, D. M., Corbett, P. T., Murray-Rust, P. & Glen, R. C · 2011
Earlier work this paper cites.
ZINC 15 – ligand discovery for everyone
Sterling, T. & Irwin, J. J · 2015
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Randomized SMILES strings improve the quality of molecular generative models
Arús-Pous, J. et al · 2019
Earlier work this paper cites.
Measuring massive multitask language understanding
Hendrycks, D. et al · 2021
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A framework for automated structure elucidation from routine NMR spectra
Huang, Z., Chen, M. S., Woroch, C. P., Markland, T. E. & Kanan, M. W · 2021
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Chain-of-thought prompting elicits reasoning in Large Language Models
Wei, J. et al · 2022
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Large Language Models are zero-shot reasoners
Kojima, T., Gu, S. S., Reid, M., Matsuo, Y. & Iwasawa, Y · 2022
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PatWalters/practical_cheminformatics_tutorials (2025)
Walters, P · 2022
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GPT-4 technical report
OpenAI et al · 2023
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Autonomous chemical research with large language models
Boiko, D. A., MacKnight, R., Kline, B. & Gomes, G · 2023
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The future of chemistry is language
White, A. D · 2023
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What can large language models do in chemistry? a comprehensive benchmark on eight tasks
Guo, T. et al · 2023
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Assessment of chemistry knowledge in large language models that generate code
White, A. D. et al · 2023
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Do Large Language Models Understand Chemistry? A Conversation with ChatGPT
Castro Nascimento, C. M. & Pimentel, A. S · 2023
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Are large language models superhuman chemists?
Mirza, A. et al · 2024
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GPQA: A graduate-level google-proof q&a benchmark
Rein, D. et al · 2024
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Chain-of-thoughts for molecular understanding
Jang, Y., Kim, J. & Ahn, S · 2024
Cited alongside, same era.
Augmenting large language models with chemistry tools
M. Bran, A. et al · 2024
Cited alongside, same era.
Why Do Large Language Models (LLMs) Struggle to Count Letters?
Fu, T., Ferrando, R., Conde, J., Arriaga, C. & Reviriego, P · 2024
Cited alongside, same era.
URL https://storage.googleapis.com/model-cards/documents/gemini-2.5-flash.pdf
Gemini 2.5 Flash Model card (2025) · 2025
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URL https://storage.googleapis.com/model-cards/documents/gemini-2.5-pro.pdf
Gemini 2.5 Pro Model card (2025) · 2025
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Towards an AI co-scientist
Gottweis, J. et al · 2025
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A review of large language models and autonomous agents in chemistry
Caldas Ramos, M., J. Collison, C. & D. White, A · 2025
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Humanity’s Last Exam
Phan, L. et al · 2025
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MDCrow: Automating Molecular Dynamics Workflows with Large Language Models
Campbell, Q., Cox, S., Medina, J., Watterson, B. & White, A. D · 2025
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LlaSMol: Advancing large language models for chemistry with a large-scale, comprehensive, high-quality instruction tuning dataset
Yu, B., Baker, F. N., Chen, Z., Ning, X. & Sun, H · 2024
Cited alongside, same era.
Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning
Hu, F., Chen, M. S., Rotskoff, G. M., Kanan, M. W. & Markland, T. E · 2024
Cited alongside, same era.
Counting ability of Large Language Models and impact of tokenization
Zhang, X., Cao, J. & You, C · 2024
Cited alongside, same era.
Practically significant method comparison protocols for machine learning in small molecule drug discovery
Ash, J. R. et al · 2024
Cited alongside, same era.
A call for an industry-led initiative to critically assess machine learning for real-world drug discovery
Wognum, C. et al · 2024
Cited alongside, same era.
NMRium: Teaching nuclear magnetic resonance spectra interpretation in an online platform
Patiny, L. et al · 2024
Cited alongside, same era.
Medical Large Language Model Benchmarks Should Prioritize Construct Validity
Alaa, A. et al · 2025
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PubChem 2025 update
Kim, S. et al · 2025
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Reasoning Models Don’t Always Say What They Think
Chen, Y. et al · 2025
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Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation
Bran, A. M., Neukomm, T. A., Armstrong, D. P., Jončev, Z. & Schwaller, P · 2025
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Our updated Preparedness Framework (2025)
OpenAI · 2025
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o3 and o4-mini System Card (2025)
OpenAI · 2025
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Claude 3.7 Sonnet System Card (2025)
Anthropic · 2025
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TxGemma: Efficient and agentic LLMs for therapeutics
Wang, E. et al · 2025
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