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DeePCG: Constructing coarse-grained models via deep neural networks

The Journal of chemical physics, 2018-07, Vol.149 (3), p.034101-034101

2018

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Raman spectrum and polarizability of liquid water from deep neural networks

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (19), p.1592-162

2020

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Isotope effects in liquid water via deep potential molecular dynamics

Molecular physics, 2019-11, Vol.117 (22), p.3269-3281

2019

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One-pot synthesized NiFe2O4/CeO2 composite catalyst for efficient degradation of methylene blue via photocatalysis under visible light

Catalysis communications, 2023-12, Vol.185, p.106814, Article 106814

2023

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Reinforced dynamics for enhanced sampling in large atomic and molecular systems

The Journal of chemical physics, 2018-03, Vol.148 (12), p.124113-124113

2018

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Thermal Conductivity of Water at Extreme Conditions

The journal of physical chemistry. B, 2023-07, Vol.127 (31), p.7011-7017

2023

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A deep potential model with long-range electrostatic interactions

The Journal of chemical physics, 2022-03, Vol.156 (12), p.124107-124107

2022

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DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5559-5567

2022

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Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-09, Vol.124 (35), p.7155-7165

2020

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DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.170-181

2021

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Machine learning phase space quantum dynamics approaches

The Journal of chemical physics, 2021-05, Vol.154 (18), p.184104-184104

2021

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Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors

The Journal of chemical physics, 2021-03, Vol.154 (9), p.094703-094703

2021

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Machine learning assisted coarse-grained molecular dynamics modeling of meso-scale interfacial fluids

The Journal of chemical physics, 2023-02, Vol.158 (6), p.064104-064104

2023

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A study of thermal etching of GaN by atmospheric argon inductively coupled plasma

Thermochimica acta, 2023-06, Vol.724, p.179491, Article 179491

2023

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Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Toward a Universal Model

Journal of chemical theory and computation, 2024-07, Vol.20 (13), p.5717-5731

2024

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When do short-range atomistic machine-learning models fall short?

The Journal of chemical physics, 2021-01, Vol.154 (3), p.034111-034111

2021

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Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

The journal of physical chemistry. B, 2021-10, Vol.125 (41), p.11444-11456

2021

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Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Journal of chemical theory and computation, 2023-07, Vol.19 (14), p.4484-4493

2023

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Rational design of defect-rich tungsten-molybdenum oxide modified carbon supported Pd as superior performances electrocatalyst for formic acid oxidation

International journal of hydrogen energy, 2022-04, Vol.47 (35), p.15742-15752

2022

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DeePMD-kit v2: A software package for deep potential models

The Journal of chemical physics, 2023-08, Vol.159 (5)

2023

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Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66

Journal of chemical theory and computation, 2022-06, Vol.18 (6), p.3593-3606

2022

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Geometric Phase Effect in Attosecond Stimulated X‑ray Raman Spectroscopy

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (16), p.3608-3613

2023

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DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation

Journal of chemical theory and computation, 2023-09, Vol.19 (17), p.5897-5909

2023

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The chemical origin of temperature-dependent lithium-ion concerted diffusion in sulfide solid electrolyte Li10GeP2S12

Journal of energy chemistry, 2022-07, Vol.70, p.59-66

2022

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Effect of pulmonary surfactant on the dispersion of carbon nanoparticles

Colloids and surfaces. A, Physicochemical and engineering aspects, 2021-11, Vol.629, p.127399, Article 127399

2021

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DeePCG: Constructing coarse-grained models via deep neural networks

Raman spectrum and polarizability of liquid water from deep neural networks

Isotope effects in liquid water via deep potential molecular dynamics

One-pot synthesized NiFe2O4/CeO2 composite catalyst for efficient degradation of methylene blue via photocatalysis under visible light

Reinforced dynamics for enhanced sampling in large atomic and molecular systems

Thermal Conductivity of Water at Extreme Conditions

A deep potential model with long-range electrostatic interactions

DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models

Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy

DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory

Machine learning phase space quantum dynamics approaches

Deep potential generation scheme and simulation protocol for the Li10GeP2S12-type superionic conductors

Machine learning assisted coarse-grained molecular dynamics modeling of meso-scale interfacial fluids

A study of thermal etching of GaN by atmospheric argon inductively coupled plasma

Machine-Learning-Based Interatomic Potentials for Group IIB to VIA Semiconductors: Toward a Universal Model

When do short-range atomistic machine-learning models fall short?

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems

Rational design of defect-rich tungsten-molybdenum oxide modified carbon supported Pd as superior performances electrocatalyst for formic acid oxidation

DeePMD-kit v2: A software package for deep potential models

Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66

Geometric Phase Effect in Attosecond Stimulated X‑ray Raman Spectroscopy

DMFF: An Open-Source Automatic Differentiable Platform for Molecular Force Field Development and Molecular Dynamics Simulation

The chemical origin of temperature-dependent lithium-ion concerted diffusion in sulfide solid electrolyte Li10GeP2S12

Effect of pulmonary surfactant on the dispersion of carbon nanoparticles

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