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Chemistry

Working Paper

Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

Deborah Lafuente, Brenda Cohen, Guillermo Fiorini, Agustín García, Mauro Bringas, Ezequiel Morzan, Diego Onna

Version 1 posted 10 February 2021

2,811

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Chemistry

Working Paper

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

na'il mitchell

Version 3 posted 20 November 2020

474

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Chemistry

Working Paper

Machine learning prediction of open metal sites in metal-organic framework catalysts

Huixuan Guo, Jiahao Ma, Yueshan Zhong, Yuhui Yin, Mingcan Chen

Version 1 posted 10 October 2022

410

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1

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Chemistry

Working Paper

Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

Jihyeun Lee, Surendra Kumar, Sang-Yoon Lee, Sung Jean Park, Mi-hyun Kim

Version 1 posted 05 August 2019

395

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Mathematics

Working Paper

ZIP Code Versus Georeference

Jorge L. Bazan, Thaicia S. de Almeida, Mauricio M. Ferreira, Daniel C. F. Guzman, Francisco Louzada, Milton Miranda, Alex L. Mota, Socorro Rangel, Cibele M. Russo, Lucas A. Santos, Franklina Toledo, Maristela O. Santos, José Alberto Cuminato

Version 3 posted 28 October 2021

372

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Chemistry

Working Paper

Convolutional Network Analysis of Optical Micrographs

Alexander Smith, Nicholas L. Abbott, Victor M. Zavala

Version 2 posted 03 March 2020

763

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Chemistry

Working Paper

Using ATR-FTIR Spectra and Convolutional Neural Networks for Characterizing Mixed Plastic Waste

Shengli Jiang, Zhuo Xu, Medhavi Kamran, Stas Zinchik, Sidike Paheding, Armando McDonald, Ezra Bar-Ziv, Victor Zavala

Version 2 posted 03 May 2021

1,269

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1

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Chemistry

Working Paper

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

4,903

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Chemistry

Working Paper

Transformer-CNN: Fast and Reliable Tool for QSAR

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 21 October 2019

867

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1

Citations

Chemistry

Working Paper

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Amanda J. Parker, George Opletal, Amanda Barnard

Version 1 posted 21 May 2020

606

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Refine Search

18 results in classification in Keywords: classification

Introduction to Machine Learning for Chemists: An Undergraduate Course Using Python Notebooks for Visualization, Data Processing, Data Analysis, and Data Modeling

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

Machine learning prediction of open metal sites in metal-organic framework catalysts

Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

ZIP Code Versus Georeference

Convolutional Network Analysis of Optical Micrographs

Using ATR-FTIR Spectra and Convolutional Neural Networks for Characterizing Mixed Plastic Waste

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Transformer-CNN: Fast and Reliable Tool for QSAR

Classification of Platinum Nanoparticle Catalysts using Machine Learning

18 results in Keywords: classification