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Theoretical and Computational Chemistry

Working Paper

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

Clara Kirkvold, Brianna Collins, Jason Goodpaster

Version 1 posted 22 May 2024

122

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Theoretical and Computational Chemistry

Working Paper

Neural Template Extraction - Learning the Language of SMIRKS

Amol Thakkar, Teodoro Laino

Version 1 posted 23 May 2024

206

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Analytical Chemistry

Working Paper

Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models

Marvin Alberts, Federico Zipoli, Alain C. Vaucher

Version 1 posted 14 August 2023

2,237

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes

Ilia Kevlishvili, Roland St. Michel, Aaron Garrison, Jacob Toney, Husain Adamji, Haojun Jia, Heather Kulik

Version 1 posted 06 May 2024

219

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Catalysis

Working Paper

CO2 Reduction Beyond Copper-Based Catalysts: A Natural Language Processing Review From The Scientific Literature

Lucas Bandeira, Henrique Ferreira dos Santos, James Moraes de Almeida, Amauri Jardim de Paula, Gustavo Martini Dalpian

Version 1 posted 21 September 2023

307

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Materials Science

Working Paper

Annotating Materials Science Text: A Semi-Automated Approach for Crafting Outputs with Gemini Pro

Hasan M Sayeed, Trupti Mohanty, Taylor Sparks

Version 1 posted 28 February 2024

498

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Theoretical and Computational Chemistry

Working Paper

"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.

Amer El-Samman, Stijn De Baerdemacker

Version 1 posted 19 July 2024

203

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Materials Science

Working Paper

Conversational Artificial Intelligence/Natural Language Processing Algorithms for Modeling and Research Summarization of Friction Stir Welded Aluminum Joints

Akshansh Mishra

Version 1 posted 16 July 2021

250

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Physical Chemistry

Working Paper

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

Version 3 posted 06 October 2022

859

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1

Citations

Analytical Chemistry

Working Paper

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

Marvin Alberts, Teodoro Laino, Alain C. Vaucher

Version 1 posted 15 May 2023

2,101

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4

Citations

Refine Search

14 results in Natural Language Processing in Keywords: Natural Language Processing

CatEmbed: A Machine-Learned Representation Obtained via Categorical Entity Embedding for Predicting Adsorption and Reaction Energies on Bimetallic Alloy Surfaces

Neural Template Extraction - Learning the Language of SMIRKS

Learning the Language of NMR: Structure Elucidation from NMR spectra using Transformer Models

Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes

CO2 Reduction Beyond Copper-Based Catalysts: A Natural Language Processing Review From The Scientific Literature

Annotating Materials Science Text: A Semi-Automated Approach for Crafting Outputs with Gemini Pro

"Amide - amine + alcohol = carboxylic acid." Chemical reactions as linear algebraic analogies in graph neural networks.

Conversational Artificial Intelligence/Natural Language Processing Algorithms for Modeling and Research Summarization of Friction Stir Welded Aluminum Joints

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Leveraging Infrared Spectroscopy for Automated Structure Elucidation

14 results in Keywords: Natural Language Processing