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Biological and Medicinal Chemistry

Working Paper

ChemBERTa-2: Fine-Tuning for Molecule’s HIV Replication Inhibition Prediction

Sylwia Nowakowska

Version 1 posted 15 September 2023

628

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Theoretical and Computational Chemistry

Working Paper

Developing Large Language Models for Quantum Chemistry Simulation Input Generation

Pieter Floris Jacobs, Robert Pollice

Version 1 posted 02 September 2024

244

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Materials Chemistry

Working Paper

A multi-agent-driven robotic AI chemist enabling autonomous chemical research on demand

Tao Song, Man Luo, Linjiang Chen, Yan Huang, Qing Zhu, Daobin Liu, Baicheng Zhang, Gang Zou, Fei Zhang, Weiwei Shang, Jun Jiang, Yi Luo

Version 2 posted 30 July 2024

885

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Materials Chemistry

Working Paper

Multi-agent-network-based idea generator for zinc-ion battery electrolyte discovery

Matthew J. Robson, Shengjun Xu, Zilong Wang, Qing Chen, Francesco Ciucci

Version 1 posted 12 November 2024

89

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Chemical Education

Working Paper

Diagram-based Input for Large Language Models to Support Accessible STEM Learning

Sarah E. Wegwerth, Alexa Urrea, Julia Winter

Version 1 posted 28 November 2023

90

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Organic Chemistry

Working Paper

Accelerated end-to-end chemical synthesis development with large language models

Yixiang Ruan, Chenyin Lu, Ning Xu, Jian Zhang, Jun Xuan, Jianzhang Pan, Qun Fang, Hanyu Gao, Xiaodong Shen, Ning Ye, Qiang Zhang, Yiming Mo

Version 1 posted 08 May 2024

704

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1

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Chemical Education

Working Paper

Large Language Models are Catalyzing Chemistry Education

Yuanqi Du, Chenru Duan, Andres Bran, Anna Sotnikova, Yi Qu, Heather Kulik, Antoine Bosselut, Jinjia Xu, Philippe Schwaller

Version 1 posted 25 June 2024

597

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1

Citations

Materials Chemistry

Working Paper

Explainable Synthesizability Prediction of Inorganic Crystal Structures using Large Language Models

Seongmin Kim, Joshua Schrier, Yousung Jung

Version 1 posted 27 September 2024

306

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Biological and Medicinal Chemistry

Working Paper

Can Large Language Models Predict Antimicrobial Peptide Activity and Toxicity?

Markus Orsi, Jean-Louis Reymond

Version 2 posted 12 March 2024

893

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Theoretical and Computational Chemistry

Working Paper

Assessment of chemistry knowledge in large language models that generate code

Andrew D. White, Glen M. Hocky, Heta A. Gandhi, Mehrad Ansari, Sam Cox, Geemi P. Wellawatte, Subarna Sasmal, Ziyue Yang, Kangxin Liu, Yuvraj Singh, Willmor J. Peña Ccoa

Version 2 posted 12 December 2022

3,712

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1

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Refine Search

22 results in large language models in Keywords: large language models

ChemBERTa-2: Fine-Tuning for Molecule’s HIV Replication Inhibition Prediction

Developing Large Language Models for Quantum Chemistry Simulation Input Generation

A multi-agent-driven robotic AI chemist enabling autonomous chemical research on demand

Multi-agent-network-based idea generator for zinc-ion battery electrolyte discovery

Diagram-based Input for Large Language Models to Support Accessible STEM Learning

Accelerated end-to-end chemical synthesis development with large language models

Large Language Models are Catalyzing Chemistry Education

Explainable Synthesizability Prediction of Inorganic Crystal Structures using Large Language Models

Can Large Language Models Predict Antimicrobial Peptide Activity and Toxicity?

Assessment of chemistry knowledge in large language models that generate code

22 results in Keywords: large language models