Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces (original) (raw)
Neural networks as a tool for compact representation of ab initio molecular potential energy surfaces
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International Journal of Quantum Chemistry, 2003
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1998
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The Journal of Physical Chemistry Letters
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Chemical Physics Letters, 1998
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Journal of Electroanalytical Chemistry, 2008
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The Journal of Chemical Physics, 2020
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2019
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Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy
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VIMPNN: A physics informed neural network for estimating potential energies of out-of-equilibrium systems
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Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems
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Potential Energy Surfaces for Polyatomic Reaction Dynamics
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Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space
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Journal of Physical Chemistry Letters, 2015
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Challenges for machine learning force fields in reproducing potential energy surfaces of flexible molecules
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The Journal of Chemical Physics, 2021
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Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions
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Advanced Potential Energy Surfaces for Molecular Simulation
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The journal of physical chemistry. B, 2016
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