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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

900

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1

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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

413

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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

656

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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

505

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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

5,249

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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

795

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Materials Science

Working Paper

Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles

Daniele Rapetti, Massimo Delle Piane, Matteo Cioni, Daniela Polino, Riccardo Ferrando, Giovanni M. Pavan

Version 2 posted 04 November 2022

374

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Biological and Medicinal Chemistry

Working Paper

SIRT2i_Predictor: A machine learning-based tool to facilitate the discovery of novel SIRT2 inhibitors

Nemanja Djokovic, Minna Rahnasto-Rilla, Nikolaos Lougiakis, Maija Lahtela-Kakkonen, Katarina Nikolic

Version 1 posted 19 September 2022

176

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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

1,384

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1

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Catalysis

Working Paper

Machine Learning Identification of Active Sites in Graphite-Conjugated Catalysts

Kunal Lodaya, Nathan Ricke, Kelly Chen, Troy Van Voorhis

Version 1 posted 18 October 2022

277

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17 results in Classification in Keywords: Classification

Transformer-CNN: Fast and Reliable Tool for QSAR

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

Classification of Platinum Nanoparticle Catalysts using Machine Learning

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

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

Convolutional Network Analysis of Optical Micrographs

Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles

SIRT2i_Predictor: A machine learning-based tool to facilitate the discovery of novel SIRT2 inhibitors

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

Machine Learning Identification of Active Sites in Graphite-Conjugated Catalysts

17 results in Keywords: Classification