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Theoretical and Computational Chemistry

Working Paper

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using the Ensemble of 3D-Convolutional Neural Network

Yongbeom Kwon, Woong-Hee Shin, Junsu Ko, Juyong Lee

Version 1 posted 23 March 2020

847

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1

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Theoretical and Computational Chemistry

Working Paper

Prediction of Molecular Electronic Transitions Using Random Forests

Beomchang Kang, Chaok Seok, Juyong Lee

Version 1 posted 18 June 2020

805

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1

Citations

Theoretical and Computational Chemistry

Working Paper

MolFinder: An Efficient Global Molecular Property Optimization and Search Algorithm Using SMILES

Yongbeom Kwon, Juyong Lee

Version 1 posted 19 October 2020

447

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Theoretical and Computational Chemistry

Working Paper

Substructure-based Neural Machine Translation for Retrosynthetic Prediction

Umit Ucak, Taek Kang, Junsu Ko, Juyong Lee

Version 2 posted 31 July 2020

443

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Biological and Medicinal Chemistry

Working Paper

Protein pKa prediction by tree-based machine learning

Ada Y. Chen, Juyong Lee, Ana Damjanovic, Bernard R. Brooks

Version 1 posted 14 December 2021

637

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Physical Chemistry

Working Paper

V-dock: fast generation of novel drug-like molecules using machine-learning-based docking score and molecular optimization

Jieun Choi, Juyong Lee

Version 1 posted 22 July 2021

530

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments

Umit Volkan Ucak, Islambek Ashyrmamatov, Junsu Ko, Juyong Lee

Version 4 posted 16 February 2022

1,077

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Theoretical and Computational Chemistry

Working Paper

Refining EI-MS library search results through atomic-level insights

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 1 posted 17 January 2024

90

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Theoretical and Computational Chemistry

Working Paper

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 2 posted 09 June 2022

1,166

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Atom-in-SMILES tokenization

Umit Volkan Ucak, Islambek Ashyrmamatov, Juyong Lee

Version 1 posted 31 October 2022

751

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10 results in Juyong Lee in Authors: Juyong Lee

AK-Score: Accurate Protein-Ligand Binding Affinity Prediction Using the Ensemble of 3D-Convolutional Neural Network

Prediction of Molecular Electronic Transitions Using Random Forests

MolFinder: An Efficient Global Molecular Property Optimization and Search Algorithm Using SMILES

Substructure-based Neural Machine Translation for Retrosynthetic Prediction

Protein pKa prediction by tree-based machine learning

V-dock: fast generation of novel drug-like molecules using machine-learning-based docking score and molecular optimization

Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments

Refining EI-MS library search results through atomic-level insights

Reconstruction of lossless molecular representations, SMILES and SELFIES, from fingerprints

Atom-in-SMILES tokenization

10 results in Authors: Juyong Lee