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Materials Science

Working Paper

Convolutional Network Analysis of Optical Micrographs

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

Version 2 posted 03 March 2020

792

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Theoretical and Computational Chemistry

Working Paper

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

na'il mitchell

Version 3 posted 20 November 2020

503

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Theoretical and Computational 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

1,368

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1

Citations

Theoretical and Computational 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

412

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Theoretical and Computational 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

2,925

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Theoretical and Computational 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

5,192

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Theoretical and Computational Chemistry

Working Paper

Classification of Coffee and Wine with a Microwave Resonator and Deep Learning Machine Technique

Hyo Bong Hong, Jae-Chan Jeong, Hans Joachim Krause

Version 1 posted 12 June 2020

371

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Theoretical and Computational Chemistry

Working Paper

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Amanda J. Parker, George Opletal, Amanda Barnard

Version 1 posted 21 May 2020

649

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Theoretical and Computational Chemistry

Working Paper

Transformer-CNN: Fast and Reliable Tool for QSAR

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 21 October 2019

895

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes, Bernd Beck

Version 1 posted 22 October 2021

168

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17 results in Classification in Keywords: Classification

Convolutional Network Analysis of Optical Micrographs

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

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

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

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

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

Classification of Coffee and Wine with a Microwave Resonator and Deep Learning Machine Technique

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Transformer-CNN: Fast and Reliable Tool for QSAR

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

17 results in Keywords: Classification