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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

331

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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

154

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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

602

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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

145

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Catalysis

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

403

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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

4,865

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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

471

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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

862

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1

Citations

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

348

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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

394

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16 results in classification in Keywords: classification

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

Classification of Platinum Nanoparticle Catalysts using Machine Learning

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

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

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

Modeling Variance: A Variance-Motivated Approach to Molecular Prediction

Transformer-CNN: Fast and Reliable Tool for QSAR

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

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

16 results in Keywords: classification