Gourhari / README

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

Designing Random Graph Models Using Variational Autoencoders With Applications to Chemical Design

Paper : https://arxiv.org/pdf/1802.05283.pdf

Required packages

-tensorflow 1.4.1

-rdkit >= 2016.03.4

-networkx 2.0

Quick Overview

nevae code for the paper : https://aaai.org/ojs/index.php/AAAI/article/view/3903 nevae_rl consists code for property oriented decoding mechanism

Follow the README of each folder

About

Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW

dft cdft tddft abinitio-simulations liesst magnetism catalysis aromaticity machine-learning deep-learning metal-organic-framework qsar-qspr-qstr carbon-capture-sequestration ultrafast-click-chemistry-reactions ultracold-reactions metastable-compounds hydrogen-storage microsolvation superalkalis-superhalogens pso-fa-ga-sa-bh

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