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Feasibility of Activation Energy Prediction of Gas‐Phase Reactions by Machine Learning

Chemistry : a European journal, 2018-08, Vol.24 (47), p.12354-12358

2018

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Graph theory-based reaction pathway searches and DFT calculations for the mechanism studies of free radical-initiated peptide sequencing mass spectrometry (FRIPS MS): a model gas-phase reaction of GGR tri-peptide

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (9), p.5057-5069

2020

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A Bayesian graph convolutional network for reliable prediction of molecular properties with uncertainty quantification

Chemical science (Cambridge), 2019-09, Vol.1 (36), p.8438-8446

2019

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Efficient structural elucidation of microhydrated biomolecules through the interrogation of hydrogen bond networks

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (12), p.8185-8191

2018

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Predicting Drug–Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3981-3988

2019

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Single-crystalline Co2Si nanowires directly synthesized on silicon substrate for high-performance micro-supercapacitor

Chemical engineering journal (Lausanne, Switzerland : 1996), 2019-08, Vol.370, p.973-979

2019

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Molecular generative model based on conditional variational autoencoder for de novo molecular design

Journal of cheminformatics, 2018-07, Vol.10 (1), p.31-9, Article 31

2018

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Neural network-based pseudopotential: development of a transferable local pseudopotential

Physical chemistry chemical physics : PCCP, 2022-08, Vol.24 (34), p.294-213

2022

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Efficient Construction of a Chemical Reaction Network Guided By a Monte Carlo Tree Search

ChemSystemsChem, 2020-09, Vol.2 (5), p.n/a

2020

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Underutilization of gastrointestinal prophylaxis in high-risk chronic nonsteroidal anti-inflammatory drug users in Korea

International journal of clinical pharmacy, 2021-06, Vol.43 (3), p.645-653

2021

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Prediction of very large values of magnetoresistance in a graphene nanoribbon device

Nature nanotechnology, 2008-07, Vol.3 (7), p.408-412

2008

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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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Efficient prediction of reaction paths through molecular graph and reaction network analysis

Chemical science (Cambridge), 2018, Vol.9 (4), p.825-835

2018

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Diffusion-based generative AI for exploring transition states from 2D molecular graphs

Nature communications, 2024-01, Vol.15 (1), p.341-341, Article 341

2024

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Molecular Generative Model Based on an Adversarially Regularized Autoencoder

Journal of chemical information and modeling, 2020-01, Vol.60 (1), p.29-36

2020

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Scaffold-based molecular design with a graph generative model

Chemical science (Cambridge), 2020, Vol.11 (4), p.1153-1164

2020

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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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3D molecular generative framework for interaction-guided drug design

Nature communications, 2024-03, Vol.15 (1), p.2688-2688, Article 2688

2024

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Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies

Wiley interdisciplinary reviews. Computational molecular science, 2024-01, Vol.14 (1), p.e1705-n/a

2024

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Reversible disorder-order transitions in atomic crystal nucleation

Science (American Association for the Advancement of Science), 2021-01, Vol.371 (6528), p.498-503

2021

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Tuning Molecular Orbitals in Molecular Electronics and Spintronics

Accounts of chemical research, 2010-01, Vol.43 (1), p.111-120

2010

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Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations

ACS applied materials & interfaces, 2019-01, Vol.11 (3), p.2677-2683

2019

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Chromium Porphyrin Arrays As Spintronic Devices

Journal of the American Chemical Society, 2011-06, Vol.133 (24), p.9364-9369

2011

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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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Drug-likeness scoring based on unsupervised learning

Chemical science (Cambridge), 2022-01, Vol.13 (2), p.554-565

2022

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Feasibility of Activation Energy Prediction of Gas‐Phase Reactions by Machine Learning

Graph theory-based reaction pathway searches and DFT calculations for the mechanism studies of free radical-initiated peptide sequencing mass spectrometry (FRIPS MS): a model gas-phase reaction of GGR tri-peptide

A Bayesian graph convolutional network for reliable prediction of molecular properties with uncertainty quantification

Efficient structural elucidation of microhydrated biomolecules through the interrogation of hydrogen bond networks

Predicting Drug–Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation

Single-crystalline Co2Si nanowires directly synthesized on silicon substrate for high-performance micro-supercapacitor

Molecular generative model based on conditional variational autoencoder for de novo molecular design

Neural network-based pseudopotential: development of a transferable local pseudopotential

Efficient Construction of a Chemical Reaction Network Guided By a Monte Carlo Tree Search

Underutilization of gastrointestinal prophylaxis in high-risk chronic nonsteroidal anti-inflammatory drug users in Korea

Prediction of very large values of magnetoresistance in a graphene nanoribbon device

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

Efficient prediction of reaction paths through molecular graph and reaction network analysis

Diffusion-based generative AI for exploring transition states from 2D molecular graphs

Molecular Generative Model Based on an Adversarially Regularized Autoencoder

Scaffold-based molecular design with a graph generative model

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

3D molecular generative framework for interaction-guided drug design

Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies

Reversible disorder-order transitions in atomic crystal nucleation

Tuning Molecular Orbitals in Molecular Electronics and Spintronics

Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations

Chromium Porphyrin Arrays As Spintronic Devices

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

Drug-likeness scoring based on unsupervised learning

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