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- The Impacts of Chirality
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Classroom Contents
Interpretable Chirality-Aware Graph Neural Networks for QSAR Modeling in Drug Discovery
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- 1 - Intro
- 2 - Background: Message Passing Scheme
- 3 - Graph Neural Network Limitations
- 4 - The Impacts of Chirality
- 5 - Intuition from Image Convolution
- 6 - Similarity Score Calculation
- 7 - MolKGNN Overview
- 8 - Screening Datasets
- 9 - Metrics for Evaluation & Results
- 10 - Can MolKGNN Outperform 3D GNNs?
- 11 - Intepretability Result
- 12 - Conclusion
- 13 - Q&A
