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RESEARCH PAPER · Journal of Computational Chemistry · 2021

Benchmark study on deep neural network potentials for small organic molecules

Rohit Modee, Siddhartha Laghuvarapu, U. Deva Priyakumar

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Benchmark study on deep neural network potentials for small organic moleculesOriginalGraph attention network for global search of atomic clusters: A case study of Agn (n = 14−26) clusters20Review of deep learning algorithms in molecular simulations and perspective applications on petroleum engineering24MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning12Risk Zoning Method of Potential Sudden Debris Flow Based on Deep Neural Network5Residual Life Prediction of Rotating Machinery Guided by Quantum Deep Neural Network1Application of adaptive artificial bee colony algorithm in environmental and economic dispatching management3Scaling Graph Neural Networks to Large Proteins6Revolutionizing pharmacology: AI-powered approaches in molecular modeling and ADMET prediction44

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  1. Graph attention network for global search of atomic clusters: A case study of Agn (n = 14−26) clusters

    Frontiers of Physics · 2022-11-05

    Linwei Sai, Li Xia Fu, Qiuying Du, Jijun Zhao

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  2. Review of deep learning algorithms in molecular simulations and perspective applications on petroleum engineering

    Geoscience Frontiers · 2023-10-29

    Jie Liu, Tao Zhang, Shuyu Sun

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  3. MolOpt: Autonomous Molecular Geometry Optimization Using Multiagent Reinforcement Learning

    The Journal of Physical Chemistry B · 2023-11-28

    Rohit Modee, Sarvesh Mehta, Siddhartha Laghuvarapu, U. Deva Priyakumar

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  4. Risk Zoning Method of Potential Sudden Debris Flow Based on Deep Neural Network

    Water · 2024-02-06

    Qinglun Xiao, Shaoqi Wang, Na He, Filip Gurkalo

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  5. Residual Life Prediction of Rotating Machinery Guided by Quantum Deep Neural Network

    Scalable Computing Practice and Experience · 2024-06-16

    Ganghong Ye, Ningxuan Shi

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  6. Application of adaptive artificial bee colony algorithm in environmental and economic dispatching management

    Journal of Intelligent Systems · 2025-01-01

    Longyue Zhang, Haoyan Zhang

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  7. Scaling Graph Neural Networks to Large Proteins

    Journal of Chemical Theory and Computation · 2025-02-06

    Justin Airas, Bin Zhang

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  8. Revolutionizing pharmacology: AI-powered approaches in molecular modeling and ADMET prediction

    Medicine in Drug Discovery · 2025-08-21

    Irfan Pathan, Arif Raza, Adarsh Sahu, Mohit Joshi, Yogita Sahu, Yash Patil, Mohammad Adnan Raza, M. Ajazuddin

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