Schematic of the many-body graph potential and the major compu- tational blocks (IMAGE)
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The model architecture starts from a position-included graph, and then goes through a featurization process, followed by main blocks, and the readout module with energy, force and stress outputs. The featurization process consists of the graph featurizer and the many-body computation module. In the graph featurizer, the atomic number of elements were embedded into a learnable continuous feature space, and the pair bond dis- tances were expanded onto a basis set with values and derivatives up to second order going to zero at boundary. The many-body computation module calculates the three-body and many-body interaction atom indices and the associated angles. The main block consists of two main steps, namely the many-body to bond module and standard graph convolution. The many-body to bond step calculates the new bond information eij by considering the full bonding environment Ni of atom i via many-body angles such as θjik, τkijl, etc., and the bond length rik,rij,ril, etc. The standard graph convolution updates bond, atom, and the optional state information iteratively. During the readout stage, atom information in the graph was passed to a gated MLP for obtaining atomic energy, which sums to the total energy. The derivatives of the total energy give force and stress outputs.
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University of California San Diego
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