[Openchemistry-developers] GSoC Project : Integrate trained neural networks into the RDKit

[Greg Landrum]

FYI: I just followed up with Manan off-list.

On Mon, Mar 23, 2020 at 6:49 AM Manan Goel <manangoel1999 at gmail.com> wrote:

> Hi
> I am Manan Goel an undergraduate student at the International Institute of
> Information Technology at Hyderabad. I am also pursuing research under the
> guidance of Dr. Deva Priyakumar at the Center of Computational Natural
> Science and Bioinformatics. Most of my work revolves around using machine
> learning in quantum chemistry.
> Some of my previous projects include using machine learning to find
> Natural Bond Orbital insights in molecules and predicting solvation free
> energies of molecules in water. In order to do that I used RdKit to get the
> molecular graphs followed by message passing neural networks to get
> interatomic interactions.
> I have also worked with deep tensor neural networks, SchNet and PhysNet
> for quantum chemical computations. I work mostly with PyTorch but I have
> extensively used OpenGL in C++ for other applications. I have also built a
> shell from scratch in C. Hence, I think I would be able to make significant
> contributions to the project. Please guide me on how to get started.
> Regards
> Manan Goel
> PFA my CV
> github.com/manangoel99
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