GCIceNet: a graph convolutional network for accurate classification of water phases
文献情報
QHwan Kim, Joon-Hyuk Ko, Sunghoon Kim, Wonho Jhe
Understanding the phases of water molecules based on local structure is essential for understanding their anomalous properties. However, due to complicated structural motifs formed via hydrogen bonds, conventional order parameters represent water molecules incompletely. In this paper, we develop GCIceNet, which automatically generates machine-based order parameters for classifying the phases of water molecules via supervised and unsupervised learning. The multiple graph convolutional layers in GCIceNet can learn topological information on the complex hydrogen bond networks. It shows a substantial improvement in accuracy for predicting the phase of water molecules in a bulk system and an ice/vapor interface system. A relative importance analysis shows that GCIceNet can capture the structural features of the given system hidden in the input data. Augmented with the vast amount of data provided by molecular dynamics simulations, GCIceNet is expected to serve as a powerful tool for the fields of glassy liquids and hydration layers around biomolecules.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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