Li, Hao; Zhou, Musen; Sebastian, Jessalyn; Wu, Jianzhong; Gu, Mengyang published the artcile< Efficient force field and energy emulation through partition of permutationally equivalent atoms>, HPLC of Formula: 492-62-6, the main research area is efficient force field energy emulation partition permutationally equivalent atom.
Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and mol. potential, to overcome the computational bottleneck of ab initio mol. dynamics simulation. Integrating both at. force and energy in predictions was found to be more accurate than using energy alone, yet it requires O((NM)3) computational operations for computing the likelihood function and making predictions, where N is the number of atoms and M is the number of simulated configurations in the training sample due to the inversion of a large covariance matrix. The high computational cost limits its applications to the simulation of small mols. The computational challenge of using both gradient information and function values in GPs was recently noticed in machine learning communities, whereas conventional approximation methods may not work well. Here, we introduce a new approach, the atomized force field model, that integrates both force and energy in the emulator with many fewer computational operations. The drastic reduction in computation is achieved by utilizing the naturally sparse covariance structure that satisfies the constraints of the energy conservation and permutation symmetry of atoms. The efficient machine learning algorithm extends the limits of its applications on larger mols. under the same computational budget, with nearly no loss of predictive accuracy. Furthermore, our approach contains an uncertainty assessment of predictions of at. forces and energies, useful for developing a sequential design over the chem. input space. (c) 2022 American Institute of Physics.
Journal of Chemical Physics published new progress about Algorithm. 492-62-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H12O6, HPLC of Formula: 492-62-6.
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