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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

509

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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

103

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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

389

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1

Citations

Theoretical and Computational Chemistry

Review

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

Nihal Dadheech

Version 1 posted 29 September 2023

139

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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

583

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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

4,371

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2

Citations

Theoretical and Computational Chemistry

Working Paper

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

1,064

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1

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

302

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Refine Search

8 results in Feature Engineering in Keywords: Feature Engineering

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

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

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

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

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

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

8 results in Keywords: Feature Engineering