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Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version 1 posted 03 September 2020

1,068

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1

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Catalysis

Working Paper

Automatic Feature Engineering for Catalyst Design Using Small Data without Prior Knowledge of the Target Catalysis

Toshiaki Taniike, Aya Fujiwara, Sunao Nakanowatari, Fernando Escobar, Keisuke Takahashi

Version 1 posted 07 July 2023

390

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1

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Materials Science

Working Paper

Machine learning descriptors in materials chemistry: prediction and experimental validation synthesis of novel intermetallic UCd3

Sangjoon Lee, Clio Chen, Griheydi Garcia, Anton Oliynyk

Version 1 posted 03 January 2023

511

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2

Citations

Theoretical and Computational Chemistry

Working Paper

AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and Materials

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

Version 1 posted 05 September 2023

308

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Theoretical and Computational Chemistry

Review

Predicting SARS-CoV-2 Protein Interactions: Insights from Machine Learning

Nihal Dadheech

Version 1 posted 29 September 2023

142

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Energy

Review

Battery lifetime predictions: information leakage from unblinded training

Alexis Geslin, Bruis van Vlijmen, Xiao Cui, Arjun Bhargava, Patrick Asinger, Richard Braatz, William Chueh

Version 1 posted 27 March 2023

588

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Theoretical and Computational Chemistry

Working Paper

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

Sabrina Jaeger, Simone Fulle, Samo Turk

Version 1 posted 23 October 2017

4,390

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2

Citations

Theoretical and Computational Chemistry

Working Paper

REINDEER: A Protein-Ligand Feature Generator Software for Machine Learning Algorithms

Milad Rayka

Version 1 posted 09 April 2024

108

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8 results in feature engineering in Keywords: feature engineering

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Automatic Feature Engineering for Catalyst Design Using Small Data without Prior Knowledge of the Target Catalysis

Machine learning descriptors in materials chemistry: prediction and experimental validation synthesis of novel intermetallic UCd3

AABBA: Atom–Atom Bond–Bond Bond–Atom Graph Kernel for Machine Learning on Molecules and Materials

Predicting SARS-CoV-2 Protein Interactions: Insights from Machine Learning

Battery lifetime predictions: information leakage from unblinded training

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition

REINDEER: A Protein-Ligand Feature Generator Software for Machine Learning Algorithms

8 results in Keywords: feature engineering