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Prediction of transition state structures of gas-phase chemical reactions via machine learning

Nature communications, 2023-03, Vol.14 (1), p.1168-11, Article 1168

Choi, Sunghwan

2023

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Non-Covalent Self-Assembly and Covalent Polymerization Co-Contribute to Polydopamine Formation

Advanced functional materials, 2012-11, Vol.22 (22), p.4711-4717

2012

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Fast Global Image Smoothing Based on Weighted Least Squares

IEEE transactions on image processing, 2014-12, Vol.23 (12), p.5638-5653

2014

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Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2419-2426

2014

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Depth Analogy: Data-Driven Approach for Single Image Depth Estimation Using Gradient Samples

IEEE transactions on image processing, 2015-12, Vol.24 (12), p.5953-5966

2015

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ACE-Molecule: An open-source real-space quantum chemistry package

The Journal of chemical physics, 2020-03, Vol.152 (12), p.124110-124110

2020

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Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094116-094116

2015

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Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

The Journal of chemical physics, 2016-12, Vol.145 (22), p.224309-224309

2016

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Space-Time Hole Filling With Random Walks in View Extrapolation for 3D Video

IEEE transactions on image processing, 2013-06, Vol.22 (6), p.2429-2441

2013

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Effect of Vergence-Accommodation Conflict and Parallax Difference on Binocular Fusion for Random Dot Stereogram

IEEE transactions on circuits and systems for video technology, 2012-05, Vol.22 (5), p.811-816

2012

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Transfer Learning from Simulation to Experimental Data: NMR Chemical Shift Predictions

The journal of physical chemistry letters, 2021-04, Vol.12 (14), p.3662-3668

2021

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Visual Comfort Enhancement for Stereoscopic Video Based on Binocular Fusion Characteristics

IEEE transactions on circuits and systems for video technology, 2013-03, Vol.23 (3), p.482-487

2013

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Unsupervised Texture Flow Estimation Using Appearance-Space Clustering and Correspondence

IEEE transactions on image processing, 2015-11, Vol.24 (11), p.3652-3665

2015

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Visual Fatigue Relaxation for Stereoscopic Video via Nonlinear Disparity Remapping

IEEE transactions on broadcasting, 2015-06, Vol.61 (2), p.142-153

2015

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A community-powered search of machine learning strategy space to find NMR property prediction models

PloS one, 2021-07, Vol.16 (7), p.e0253612-e0253612

2021

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Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31434-31443

2015

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System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations

Journal of chemical theory and computation, 2022-05, Vol.18 (5), p.2875-2884

2022

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Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations

Journal of chemical theory and computation, 2024-09, Vol.20 (17), p.7443-7452

2024

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Visual fatigue evaluation and enhancement for 2D-plus-depth video

2010 IEEE International Conference on Image Processing, 2010, p.2981-2984

2010

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Machine Learning Applications for Chemical Reactions

Chemistry, an Asian journal, 2022-07, Vol.17 (14), p.e202200203-n/a

2022

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A majorize-minimize approach for high-quality depth upsampling

2015 IEEE International Conference on Image Processing (ICIP), 2015, p.392-396

2015

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Data-driven single image depth estimation using weighted median statistics

2014 IEEE International Conference on Image Processing (ICIP), 2014, p.3808-3812

2014

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Learning depth from a single image using visual-depth words

2015 IEEE International Conference on Image Processing (ICIP), 2015, p.1895-1899

2015

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Randomized texture flow estimation using visual similarity

2014 IEEE International Conference on Image Processing (ICIP), 2014, p.4662-4666

2014

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Fast image retargeting via axis-aligned importance scaling

2013 IEEE International Conference on Image Processing, 2013, p.1061-1065

2013

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Prediction of transition state structures of gas-phase chemical reactions via machine learning

Non-Covalent Self-Assembly and Covalent Polymerization Co-Contribute to Polydopamine Formation

Fast Global Image Smoothing Based on Weighted Least Squares

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

Depth Analogy: Data-Driven Approach for Single Image Depth Estimation Using Gradient Samples

ACE-Molecule: An open-source real-space quantum chemistry package

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method

Space-Time Hole Filling With Random Walks in View Extrapolation for 3D Video

Effect of Vergence-Accommodation Conflict and Parallax Difference on Binocular Fusion for Random Dot Stereogram

Transfer Learning from Simulation to Experimental Data: NMR Chemical Shift Predictions

Visual Comfort Enhancement for Stereoscopic Video Based on Binocular Fusion Characteristics

Unsupervised Texture Flow Estimation Using Appearance-Space Clustering and Correspondence

Visual Fatigue Relaxation for Stereoscopic Video via Nonlinear Disparity Remapping

A community-powered search of machine learning strategy space to find NMR property prediction models

Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations

Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations

Visual fatigue evaluation and enhancement for 2D-plus-depth video

Machine Learning Applications for Chemical Reactions

A majorize-minimize approach for high-quality depth upsampling

Data-driven single image depth estimation using weighted median statistics

Learning depth from a single image using visual-depth words

Randomized texture flow estimation using visual similarity

Fast image retargeting via axis-aligned importance scaling

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