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DOI: 10.1039/D1SC90186A (Correction) Chem. Sci., 2021, 12, 11922-11922

Correction: Graph neural network based coarse-grained mapping prediction

Zhiheng Li a, Geemi P. Wellawatte b, Maghesree Chakraborty c, Heta A. Gandhi c, Chenliang Xu *a and Andrew D. White *c
aDepartment of Computer Science, University of Rochester, USA
bDepartment of Chemistry, University of Rochester, USA
cDepartment of Chemical Engineering, University of Rochester, USA. E-mail: andrew.white@rochester.edu

Received 19th August 2021 , Accepted 19th August 2021

First published on 27th August 2021

Abstract

Correction for ‘Graph neural network based coarse-grained mapping prediction’ by Zhiheng Li et al., Chem. Sci., 2020, 11, 9524–9531, DOI: 10.1039/D0SC02458A.

The authors regret that eqn (5) was missing the adjacency matrix term. The correct form of eqn (5) is shown below:
 
image file: d1sc90186a-t1.tif(5)
where σ is the bandwidth and is set to σ = 1 in the experiment. image file: d1sc90186a-t2.tif denotes the adjacency matrix (Ẽij = 1 if atom i and atom j are bonded, otherwise Ẽij = 0).

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

This journal is © The Royal Society of Chemistry 2021