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1. SMU-CATCO/smartcadd2 SMU-CATCO/smartcadd2 Public

   Research Experiments for SmartCADD2 including: Molecular Property Prediction on QM40 dataset

   Python

2. SMU-CATCO/SmartCADD SMU-CATCO/SmartCADD Public

   SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mechanics methodologies within a user-friendly Python framework.

   Python 30 9

3. pytorch_geometric pytorch_geometric Public

   Forked from pyg-team/pytorch_geometric

   Graph Neural Network Library for PyTorch

   Python

4. xinsight-graph-explanations xinsight-graph-explanations Public

   Implementation of the XInsight Model-Level Explanation Algorithm proposed in https://arxiv.org/abs/2306.04791

   Python

5. CS7350-Algorithm-Engineering CS7350-Algorithm-Engineering Public

   This repo is used for CS7350 Algorithm Engineering homework programs and the final project

   C