Predicting Hydrophobicity by Learning Spatiotemporal Features of Interfacial Water Structure: Combining Molecular Dynamics Simulations with Convolutional Neural Networks

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