Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks
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Files for reproducing results from Kelkar et al. (JPCB 2020) - Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks This folder contains simulations starter files and also plug-and-play datasets to test ML algorithms on molecular dynamics (MD) simulation data. All analysis scripts can also be found on GitLab on this link: https://gitlab.com/atharva-kelkar/kelkar_et_al_jpcb_2020
创建时间：
2021-02-02
