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Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

Accounts of chemical research, 2020-10, Vol.53 (10), p.2119-2129

2020

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LASP: Fast global potential energy surface exploration

Wiley interdisciplinary reviews. Computational molecular science, 2019-11, Vol.9 (6), p.e1415-n/a

2019

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Glucose to 5‑Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

Journal of the American Chemical Society, 2019-12, Vol.141 (51), p.20525-20536

2019

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Atomic structure of boron resolved using machine learning and global sampling

Chemical science (Cambridge), 2018-12, Vol.9 (46), p.8644-8655

2018

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Machine Learning for Chemistry: Basics and Applications

Engineering (Beijing, China), 2023-08, Vol.27, p.70-83

2023

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Global Neural Network Potential with Explicit Many-Body Functions for Improved Descriptions of Complex Potential Energy Surface

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7972-7981

2023

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Artificial intelligence pathway search to resolve catalytic glycerol hydrogenolysis selectivity

Chemical science (Cambridge), 2022-07, Vol.13 (27), p.8148-816

2022

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The Role of Undercoordinated Sites on Zinc Electrodes for CO2 Reduction to CO

Advanced functional materials, 2022-06, Vol.32 (23), p.n/a

2022

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Methanol Synthesis from CO2/CO Mixture on Cu–Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search

Journal of the American Chemical Society, 2022-07, Vol.144 (29), p.13401-13414

2022

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Active Site of Catalytic Ethene Epoxidation: Machine-Learning Global Pathway Sampling Rules Out the Metal Sites

ACS catalysis, 2021-07, Vol.11 (13), p.8317-8326

2021

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Methanol Synthesis from CO 2 /CO Mixture on Cu–Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search

Journal of the American Chemical Society, 2022-07, Vol.144 (29), p.13401-13414

2022

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Atomic structure of boron resolved using machine learning and global samplingElectronic supplementary information (ESI) available: SSW-NN methodology, including the HDNN architecture, the iterative dataset generation, statistical assessment of different structural descriptors, general guidelines for setting up the structural descriptors and network size; DFT calculation details; pair distribution function of α-B; parameters for the structural descriptors used in set-1 and final NN potential; pho

2018-11

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Atomic structure of boron resolved using machine learning and global sampling† †Electronic supplementary information (ESI) available: SSW-NN methodology, including the HDNN architecture, the iterative dataset generation, statistical assessment of different structural descriptors, general guidelines for setting up the structural descriptors and network size; DFT calculation details; pair distribution function of α-B; parameters for the structural descriptors used in set-1 and final NN potential;

Chemical science (Cambridge), 2018-09, Vol.9 (46), p.8644-8655

2018

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Surfactant-Enhanced Formation of Ethylene from Carbon Monoxide Electroreduction on Copper Catalysts

ACS catalysis, 2024-01, Vol.14 (1), p.116-123

2024

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The Role of Undercoordinated Sites on Zinc Electrodes for CO 2 Reduction to CO

Advanced functional materials, 2022-06, Vol.32 (23)

2022

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The Arabidopsis bZIP1 Transcription Factor Is Involved in Sugar Signaling, Protein Networking, and DNA Binding

Molecular plant, 2010-03, Vol.3 (2), p.361-373

2010

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Apolipoprotein E4 allele is genetically associated with risk of the short- and medium-term postoperative cognitive dysfunction: A meta-analysis and trial sequential analysis

PloS one, 2023-02, Vol.18 (2), p.e0282214-e0282214

2023

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Associations between adenotonsillar hypertrophy, age, and obesity in children with obstructive sleep apnea

PloS one, 2013-10, Vol.8 (10), p.e78666-e78666

2013

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24‐Hour Ambulatory Blood Pressure Variability in Children with Obstructive Sleep Apnea

The Laryngoscope, 2021-09, Vol.131 (9), p.2126-2132

2021

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Ambulatory Blood Pressure Variability after Adenotonsillectomy in Childhood Sleep Apnea

The Laryngoscope, 2022-12, Vol.132 (12), p.2491-2497

2022

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Comparison of effectiveness and safety for low versus full dose of apixaban during extended phase oral anticoagulation in patients with venous thromboembolism

Journal of internal medicine, 2022-06, Vol.291 (6), p.877-885

2022

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A microscale multi-functional metal-organic framework as a fluorescence chemosensor for Fe(III), Al(III) and 2-hydroxy-1-naphthaldehyde

Journal of colloid and interface science, 2016-06, Vol.471, p.1-6

2016

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ESIPT-AIE active Schiff base based on 2-(2′-hydroxyphenyl)benzo-thiazole applied as multi-functional fluorescent chemosensors

Dalton transactions : an international journal of inorganic chemistry, 2021-03, Vol.5 (11), p.3916-3922

2021

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Comparative effectiveness and safety of direct oral anticoagulants versus warfarin among patients with recurrent venous thromboembolism

Clinical and translational science, 2023-06, Vol.16 (6), p.946-954

2023

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Computational fluid dynamics study in children with obstructive sleep apnea

Clinical otolaryngology, 2024-01, Vol.49 (1), p.109-116

2024

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Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration

LASP: Fast global potential energy surface exploration

Glucose to 5‑Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

Atomic structure of boron resolved using machine learning and global sampling

Machine Learning for Chemistry: Basics and Applications

Global Neural Network Potential with Explicit Many-Body Functions for Improved Descriptions of Complex Potential Energy Surface

Artificial intelligence pathway search to resolve catalytic glycerol hydrogenolysis selectivity

The Role of Undercoordinated Sites on Zinc Electrodes for CO2 Reduction to CO

Methanol Synthesis from CO2/CO Mixture on Cu–Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search

Active Site of Catalytic Ethene Epoxidation: Machine-Learning Global Pathway Sampling Rules Out the Metal Sites

Methanol Synthesis from CO 2 /CO Mixture on Cu–Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search

Surfactant-Enhanced Formation of Ethylene from Carbon Monoxide Electroreduction on Copper Catalysts

The Role of Undercoordinated Sites on Zinc Electrodes for CO 2 Reduction to CO

The Arabidopsis bZIP1 Transcription Factor Is Involved in Sugar Signaling, Protein Networking, and DNA Binding

Apolipoprotein E4 allele is genetically associated with risk of the short- and medium-term postoperative cognitive dysfunction: A meta-analysis and trial sequential analysis

Associations between adenotonsillar hypertrophy, age, and obesity in children with obstructive sleep apnea

24‐Hour Ambulatory Blood Pressure Variability in Children with Obstructive Sleep Apnea

Ambulatory Blood Pressure Variability after Adenotonsillectomy in Childhood Sleep Apnea

Comparison of effectiveness and safety for low versus full dose of apixaban during extended phase oral anticoagulation in patients with venous thromboembolism

A microscale multi-functional metal-organic framework as a fluorescence chemosensor for Fe(III), Al(III) and 2-hydroxy-1-naphthaldehyde

ESIPT-AIE active Schiff base based on 2-(2′-hydroxyphenyl)benzo-thiazole applied as multi-functional fluorescent chemosensors

Comparative effectiveness and safety of direct oral anticoagulants versus warfarin among patients with recurrent venous thromboembolism

Computational fluid dynamics study in children with obstructive sleep apnea

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