Deep Potential: A General Representation of a Many-Body Potential Energy Surface

DOI10.4208/CICP.OA-2017-0213zbMATH Open1488.81038arXiv1707.01478OpenAlexW3101568640WikidataQ128508188 ScholiaQ128508188MaRDI QIDQ5159341FDOQ5159341

Authors: Jiequn Han, Linfeng Zhang, Roberto Car, Weinan E 

Publication date: 27 October 2021

Published in: Communications in Computational Physics (Search for Journal in Brave)

Abstract: We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that no ad hoc approximations or empirical fitting functions are required. The neural network structure naturally respects the underlying symmetries of the systems. When tested on a wide variety of examples, Deep Potential is able to reproduce the original model, whether empirical or quantum mechanics based, within chemical accuracy. The computational cost of this new model is not substantially larger than that of empirical force fields. In addition, the method has promising scalability properties. This brings us one step closer to being able to carry out molecular simulations with accuracy comparable to that of quantum mechanics models and computational cost comparable to that of empirical potentials.

Full work available at URL: https://arxiv.org/abs/1707.01478

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zbMATH Keywords

deep learningmolecular simulationpotential energy surface

Mathematics Subject Classification ID

Artificial intelligence (68T99) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cites Work

• Fast parallel algorithms for short-range molecular dynamics
• Deep learning
• A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble

Cited In (27)

• Machine learning materials physics: integrable deep neural networks enable scale bridging by learning free energy functions
• Proper orthogonal descriptors for multi-element chemical systems
• Machine learning and computational mathematics
• Deep Learning Unravels a Dynamic Hierarchy While Empowering Molecular Dynamics Simulations
• FLAME: a library of atomistic modeling environments
• An equivariant neural operator for developing nonlocal tensorial constitutive models
• Subspace decomposition based DNN algorithm for elliptic type multi-scale PDEs
• A general code for fitting global potential energy surfaces via CHIPR method: direct-fit diatomic and tetratomic molecules
• Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
• Molecular modeling by machine learning
• A Framework for a Generalization Analysis of Machine-Learned Interatomic Potentials
• Solving inverse problems with deep learning
• Better approximations of high dimensional smooth functions by deep neural networks with rectified power units
• Frequency Principle: Fourier Analysis Sheds Light on Deep Neural Networks
• DP-GEN: a concurrent learning platform for the generation of reliable deep learning based potential energy models
• Frame-independent vector-cloud neural network for nonlocal constitutive modeling on arbitrary grids
• Solving traveltime tomography with deep learning
• Physics-constrained, data-driven discovery of coarse-grained dynamics
• Data-driven, physics-based feature extraction from fluid flow fields using convolutional neural networks
• Proper orthogonal descriptors for efficient and accurate interatomic potentials
• Neural networks-based variationally enhanced sampling
• Multi-scale deep neural network (MscaleDNN) for solving Poisson-Boltzmann equation in complex domains
• Solving many-electron Schrödinger equation using deep neural networks
• The deep Ritz method: a deep learning-based numerical algorithm for solving variational problems
• Using neural networks to accelerate the solution of the Boltzmann equation
• A mathematical perspective of machine learning
• SwitchNet: a neural Network Model for forward and inverse scattering problems

Uses Software

• Quantum Espresso
• ImageNet
• Adam
• i-pi
• ReaxFF

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