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Theoretical and Computational Chemistry

Working Paper

Leveraging Large Language Models for Predictive Chemistry

Kevin Maik Jablonka, Philippe Schwaller, Andres Ortega-Guerrero, Berend Smit

Version 3 posted 17 October 2023

11,353

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3

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Materials Science

Working Paper

NLP meets Materials Science: Quantifying the presentation of materials data in scientific literature

Hasan M. Sayeed, Wade Smallwood, Sterling G. Baird, Taylor D. Sparks

Version 3 posted 29 December 2023

558

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Materials Science

Working Paper

Retrieval augmented generation for building datasets from scientific literature

Piyush Ranjan Maharana, Kavita Joshi

Version 1 posted 20 November 2024

10

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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

895

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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

1,158

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Theoretical and Computational Chemistry

Working Paper

Extracting Structured Data from Organic Synthesis Procedures Using a Fine-Tuned Large Language Model

Qianxiang Ai, Fanwang Meng, Jiale Shi, Brenden Pelkie, Connor W. Coley

Version 1 posted 08 April 2024

1,135

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1

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Theoretical and Computational Chemistry

Working Paper

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Arihanth Srikar Tadanki, H. Surya Prakash Rao, U. Deva Priyakumar

Version 1 posted 01 July 2024

159

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7 results in llm in Keywords: llm

Leveraging Large Language Models for Predictive Chemistry

NLP meets Materials Science: Quantifying the presentation of materials data in scientific literature

Retrieval augmented generation for building datasets from scientific literature

Can Large Language Models Predict Antimicrobial Peptide Activity and Toxicity?

Large Language Models for Inorganic Synthesis Predictions

Extracting Structured Data from Organic Synthesis Procedures Using a Fine-Tuned Large Language Model

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

7 results in Keywords: llm