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Theoretical and Computational Chemistry

Working Paper

Large Language Models as Molecular Design Engines

Debjyoti Bhattacharya, Harrison Cassady, Michael Hickner, Wesley Reinhart

Version 3 posted 29 August 2024

1,255

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Materials Chemistry

Working Paper

Large Language Models for Inorganic Synthesis Predictions

Seongmin Kim, Yousung Jung, Joshua Schrier

Version 3 posted 17 June 2024

1,287

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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

721

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1

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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

164

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Materials Chemistry

Working Paper

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models

Seongmin Kim, Joshua Schrier, Yousung Jung

Version 2 posted 09 December 2024

539

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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

3,748

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1

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Theoretical and Computational Chemistry

Working Paper

TorRNA - Improved Prediction of Backbone Torsion Angles of RNA by Leveraging Large Language Models

Sriram Devata, Deva Priyakumar U.

Version 1 posted 31 May 2024

160

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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

929

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Theoretical and Computational Chemistry

Working Paper

AI Agents in Chemical Research: An Intelligent Research Assistant System

Kangyong Ma

Version 2 posted 20 December 2024

407

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Theoretical and Computational Chemistry

Working Paper

Spider Matrix: Towards Research Paper Evaluation and Innovation for Everyone

Yanheng XU, Shuqian Ye, Rulin Liu, Ling Shao, Xi Zhu

Version 4 posted 01 April 2024

601

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Refine Search

23 results in large language models in Keywords: large language models

Large Language Models as Molecular Design Engines

Large Language Models for Inorganic Synthesis Predictions

Large Language Models are Catalyzing Chemistry Education

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

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models

Assessment of chemistry knowledge in large language models that generate code

TorRNA - Improved Prediction of Backbone Torsion Angles of RNA by Leveraging Large Language Models

Can Large Language Models Predict Antimicrobial Peptide Activity and Toxicity?

AI Agents in Chemical Research: An Intelligent Research Assistant System

Spider Matrix: Towards Research Paper Evaluation and Innovation for Everyone

23 results in Keywords: large language models