most citedCEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment

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cond-mat.soft2021

Characterizing the Interplay between Polymer Solvation and Conformation

Debdas Dhabal, Zhitong Jiang, Amish J. Patel

Conformational transitions of flexible molecules, especially those driven by hydrophobic effects, tend to be hindered by desolvation barriers. For such transitions, it is thus impo…