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Large-language models (LLMs) and agentic systems present exciting opportunities to accelerate drug discovery.
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
D. Weininger · 1988
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Sensitivity deviation: instrumental linearity errors that influence concentration analyses and kinetic evaluation of biomolecular interactions
K. Johansen, I. Lundström, and B. Liedberg · 2000
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Detection of IUPAC and IUPAC-like chemical names
R. Klinger, C. Kolářik, J. Fluck, M. Hofmann-Apitius, and C. M. Friedrich · 2008
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Adaptation of high-throughput screening in drug discovery—toxicological screening tests
P. Szymański, M. Markowicz, and E. Mikiciuk-Olasik · 2011
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Rdkit: Cheminformatics and Machine Learning Software RDKIT, 2013
G. Landrum · 2013
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Acquiescence response bias—Yeasaying and higher education
S. Costello and J. Roodenburg · 2015
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Generated Knowledge Prompting for Commonsense Reasoning
J. Liu, A. Liu, X. Lu, S. Welleck, P. West, R. L. Bras, Y. Choi, and H. Hajishirzi · 2021
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QuestEval: Summarization asks for fact-based evaluation
T. Scialom, P.-A. Dray, P. Gallinari, S. Lamprier, B. Piwowarski, J. Staiano, and A. Wang · 2021
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Autonomous chemical research with large language models
D. A. Boiko, R. MacKnight, B. Kline, and G. Gomes · 2023
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What can large language models do in chemistry? a comprehensive benchmark on eight tasks
T. Guo, B. Nan, Z. Liang, Z. Guo, N. Chawla, O. Wiest, X. Zhang, et al · 2023
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Verbosity bias in preference labeling by large language models
K. Saito, A. Wachi, K. Wataoka, and Y. Akimoto · 2023
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React: Synergizing reasoning and acting in language models
S. Yao, J. Zhao, D. Yu, N. Du, I. Shafran, K. Narasimhan, and Y. Cao · 2023
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J. Gu, X. Jiang, Z. Shi, H. Tan, X. Zhai, C. Xu, W. Li, Y. Shen, S. Ma, H. Liu, et al · 2024
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DrugAgent: Explainable Drug Repurposing Agent with Large Language Model-based Reasoning
Y. Inoue, T. Song, and T. Fu · 2024
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Augmenting large language models with chemistry tools
A. M. Bran, S. Cox, O. Schilter, C. Baldassari, A. D. White, and P. Schwaller · 2024
Cited alongside, same era.
Artificial intelligence (AI) applications in drug discovery and drug delivery: Revolutionizing personalized medicine
D. R. Serrano, F. C. Luciano, B. J. Anaya, B. Ongoren, A. Kara, G. Molina, B. I. Ramirez, S. A. Sánchez-Guirales, J. A. Simon, G. Tomietto, et al · 2024
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Executable code actions elicit better LLM agents
X. Wang, Y. Chen, L. Yuan, Y. Zhang, Y. Li, H. Peng, and H. Ji · 2024
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Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations
J. Hu, H. Nawaz, Y. Rui, L. Chi, A. Ullah, and P. O. Dral · 2025
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Biomni: A General-Purpose Biomedical AI Agent
K. Huang, S. Zhang, H. Wang, Y. Qu, Y. Lu, Y. Roohani, R. Li, L. Qiu, J. Zhang, Y. Di, et al · 2025
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Improving Chemical Understanding of LLMs via SMILES Parsing
Y. Jang, J. Kim, and S. Ahn · 2025
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MT-Mol: Multi Agent System with Tool-based Reasoning for Molecular Optimization
H. Kim, Y. Jang, and S. Ahn · 2025
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PubChem 2025 update
S. Kim, J. Chen, T. Cheng, A. Gindulyte, J. He, S. He, Q. Li, B. A. Shoemaker, P. A. Thiessen, B. Yu, et al · 2025
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F. Cai, J. Bai, T. Tang, J. Luo, T. Zhu, L. Liu, and F. Luo · 2025
Cited alongside, same era.
Can reasoning power significantly improve the knowledge of large language models for chemistry?–Based on conversations with Deepseek and ChatGPT
D. Cui, S. Long, and Q. Li · 2025
Cited alongside, same era.
Pharmagents: Building a virtual pharma with large language model agents
B. Gao, Y. Huang, Y. Liu, W. Xie, W.-Y. Ma, Y.-Q. Zhang, and Y. Lan · 2025
Cited alongside, same era.
Robin: A multi-agent system for automating scientific discovery
A. E. Ghareeb, B. Chang, L. Mitchener, A. Yiu, C. J. Szostkiewicz, J. M. Laurent, M. T. Razzak, A. D. White, M. M. Hinks, and S. G. Rodriques · 2025
Cited alongside, same era.
Librarian of Alexandria: An Extensible LLM-based Chemical Data Extraction Pipeline
M. Grougan, M. A. Hix, and A. R. Walker · 2025
Cited alongside, same era.
The role of agentic AI in shaping a smart future: A systematic review
S. Hosseini and H. Seilani · 2025
Cited alongside, same era.
K. Li, Z. Wu, S. Wang, and W. Hu · 2025
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A framework for evaluating the chemical knowledge and reasoning abilities of large language models against the expertise of chemists
A. Mirza, N. Alampara, S. Kunchapu, M. Ríos-García, B. Emoekabu, A. Krishnan, T. Gupta, M. Schilling-Wilhelmi, M. Okereke, A. Aneesh, et al · 2025
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Assessing the Chemical Intelligence of Large Language Models
N. T. Runcie, C. M. Deane, and F. Imrie · 2025
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Txgemma: Efficient and agentic LLMs for therapeutics
E. Wang, S. Schmidgall, P. F. Jaeger, F. Zhang, R. Pilgrim, Y. Matias, J. Barral, D. Fleet, and S. Azizi · 2025
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DrugAssist: A large language model for molecule optimization
G. Ye, X. Cai, H. Lai, X. Wang, J. Huang, L. Wang, W. Liu, and X. Zeng · 2025
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Exploring the role of large language models in the scientific method: from hypothesis to discovery
Y. Zhang, S. A. Khan, A. Mahmud, H. Yang, A. Lavin, M. Levin, J. Frey, J. Dunnmon, J. Evans, A. Bundy, S. Dzeroski, J. Tegner, and H. Zenil · 2025
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