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Applying Deep Learning to Molecular Simulations Involving Water

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Analysis of Molecular Simulations with Machine Learning

In short, this repository contains the code (and other writings of relevance) done by the Garde Group with the goal of applying ML/Deep Learning to the analysis of water simulations. Please contact us (lockwo@rpi.edu) before using any of this code. The most recent work is in the Waterbot folder. Benchmarking contains timing tests, and source code contains work done previously.

Outcomes of this Project:

-Final Report

-First Place Poster at RPI Undegraduate Research Symposium

-May 2019 Report

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Applying Deep Learning to Molecular Simulations Involving Water

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