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Theoretical and Computational Chemistry

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Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen

Version 3 posted 05 February 2021

1,970

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Chemical Education

Working Paper

Machine learning for functional group identification in vibrational spectroscopy: A pedagogical lab for undergraduate chemistry students

Elizabeth Thrall, Seung Eun Lee, Joshua Schrier, Yijun Zhao

Version 1 posted 22 June 2021

446

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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

226

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Analytical Chemistry

Working Paper

Functional Group Identification for FTIR Spectra Using Image-Based Machine Learning Models

Abigail Enders, Nicole North, Chase Fensore, Juan Velez-Alvarez, Heather Allen

Version 1 posted 11 March 2021

3,256

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Analytical Chemistry

Working Paper

Multiformity of Photoelectron Storages in Functionalized Carbon Nitrides Enabling Reversible and Adaptable Colorimetric Sensing

Dan Han, Hong Yang, Zhixin Zhou, Kaiqing Wu, Jin Ma, Yanfeng Fang, Qing Hong, Guangcheng Xi, Songqin Liu, Yanfei Shen, Yuanjian Zhang

Version 1 posted 23 December 2021

364

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Organic Chemistry

Working Paper

Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity

Martina Rimmele, Wojciech Nogala, Maryam Seif-Eddine, Maxie M. Roessler, Martin Heeney, Felix Plasser, Florian Glöcklhofer

Version 1 posted 28 April 2021

310

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Organic Chemistry

Working Paper

3,3-Difluorooxetane – a Versatile Functional Group for Bioisosteric Replacements in Drug Discovery

Oleksandr Liashuk, Anastasiya Fedinchyk, Kostiantyn Melnykov, Maksym Herasymchuk, Diana Alieksieieva, Dmytro Lesyk, Yulia Bas, Tatiana Keda, Andriy Yatsymyrskiy, Yuliia Holota, Petro Borysko, Volodymyr Yarmolchuk, Oleksandr Grygorenko

Version 1 posted 14 August 2024

1,264

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7 results in functional groups in Keywords: functional groups

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Machine learning for functional group identification in vibrational spectroscopy: A pedagogical lab for undergraduate chemistry students

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

Functional Group Identification for FTIR Spectra Using Image-Based Machine Learning Models

Multiformity of Photoelectron Storages in Functionalized Carbon Nitrides Enabling Reversible and Adaptable Colorimetric Sensing

Functional Group Introduction and Aromatic Unit Variation in a Set of π-Conjugated Macrocycles: Revealing the Central Role of Local and Global Aromaticity

3,3-Difluorooxetane – a Versatile Functional Group for Bioisosteric Replacements in Drug Discovery

7 results in Keywords: functional groups