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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

724

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Biological and Medicinal Chemistry

Working Paper

A Novel Spectral Barcoding and Classification Approach for Complex Biological Samples using Multi-excitation Raman Spectroscopy (MX-Raman)

George Devitt, Niall Hanrahan, Miguel Ramirez Moreno, Amrit Mudher, Sumeet Mahajan

Version 1 posted 20 December 2024

144

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Materials Science

Review

Defects in 3D Printing and Strategies to Enhance Quality of FFF Additive Manufacturing. A Review

Kirill Erokhin, Sergei Naumov, Valentine Ananikov

Version 1 posted 03 October 2023

1,011

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7

Citations

Biological and Medicinal Chemistry

Working Paper

Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights

Qisong Xu, Alan Tan, Liangfeng Guo, Yee Hwee Lim, Dillon Tay, Shi Jun Ang

Version 1 posted 13 June 2024

225

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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

830

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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

438

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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

1,483

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1

Citations

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

5,610

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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

3,049

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1

Citations

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

926

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1

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22 results in classification in Keywords: classification

Classification of Platinum Nanoparticle Catalysts using Machine Learning

A Novel Spectral Barcoding and Classification Approach for Complex Biological Samples using Multi-excitation Raman Spectroscopy (MX-Raman)

Defects in 3D Printing and Strategies to Enhance Quality of FFF Additive Manufacturing. A Review

Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights

Convolutional Network Analysis of Optical Micrographs

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

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

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

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

Transformer-CNN: Fast and Reliable Tool for QSAR

22 results in Keywords: classification