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Hierarchical modeling of molecular energies using a deep neural network

lib:8867f87c51e8f837 (v1.0.0)

Authors: Nicholas Lubbers,Justin S. Smith,Kipton Barros
ArXiv: 1710.00017
Document:  PDF  DOI 
Abstract URL: http://arxiv.org/abs/1710.00017v1


We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over hierarchical terms. These terms are generated from a neural network--a composition of many nonlinear transformations--acting on a representation of the molecule. HIP-NN achieves state-of-the-art performance on a dataset of 131k ground state organic molecules, and predicts energies with 0.26 kcal/mol mean absolute error. With minimal tuning, our model is also competitive on a dataset of molecular dynamics trajectories. In addition to enabling accurate energy predictions, the hierarchical structure of HIP-NN helps to identify regions of model uncertainty.

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