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

[Manan Goel]

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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