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Organic Chemistry

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Theoretical and Computational Chemistry

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machine learning-based

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5 results in Keywords: machine learning-based

Theoretical and Computational Chemistry

Unassisted Noise-Reduction of Chemical Reactions Data Sets

Alessandra Toniato, Philippe Schwaller, Antonio Cardinale, Joppe Geluykens, Teodoro Laino

Version 2 posted 02 February 2021

1,580

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Theoretical and Computational Chemistry

Thinking Globally, Acting Locally: On the Issue of Training Set Imbalance and the Case for Local Machine Learning Models in Chemistry

Mojtaba Haghighatlari, Ching-Yen Shih, Johannes Hachmann

Version 2 posted 29 October 2019

1,082

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7

Citations

Theoretical and Computational Chemistry

A Hybrid Alchemical Free Energy and Machine Learning Methodology for the Calculation of Absolute Hydration Free Energies of Small Molecules

Jenke Scheen, Wilson Wu, Antonia S. J. S. Mey, Paolo Tosco, Mark Mackey, Julien Michel

Version 1 posted 29 May 2020

814

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1

Citations

Theoretical and Computational Chemistry

DeltaDelta Neural Networks for Lead Optimization of Small Molecule Potency

Jose Jimenez-Luna, Laura Pérez-Benito, Gerard Martinez-Rosell, Simone Sciabola, Rubben Torella, Gary Tresadern, Gianni De Fabritiis

Version 1 posted 05 September 2019

859

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Theoretical and Computational Chemistry

Random Forest Refinement of the KECSA2 Knowledge-based Scoring Function for Protein Decoy Detection

Jun Pei, Zheng Zheng, Kenneth M. Merz Jr.

Version 1 posted 22 October 2018

463

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