Fig. 8: Comparison of the decoded backbone carbon atoms with the atomistic ground truth. | npj Computational Materials

Fig. 8: Comparison of the decoded backbone carbon atoms with the atomistic ground truth.

From: Coarse-graining auto-encoders for molecular dynamics

Fig. 8

a the inter-chain C–C radial distributions shows reasonable agreement between the decoded and original distributions. b The decoded carbon backbones show shorter predicted bond length because the decoded structures represent the mean reconstruction of an ensemble of carbon chain poses. c demonstrates the auto-encoding of carbon backbones for \({{\rm{C}}}_{24}{{\rm{H}}}_{50}\)molecules. As a result of loss of mapping entropy, the decoded structures show a straight backbone compared to the atomistic ground truth.

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