CH485_AI_Chemistry

This repository includes weekly reports submitted as in-class assignment of 2018 CH485

Outline

week1 : Regression with Linear regression on Diabate dataset using sklearn.
week2 : Binary classification with SVM model on Tox21 dataset using sklearn.
week3 : Binary classification with MLP model on Tox21 dataset using pytorch.
week4 : Regression with CNN model on logP dataset using pytorch.
week5 : Regression with GCN model on logP dataset using pytorch. week6 : smiles RNN based task classification week7 : Message passing neural network practice.