SeongokRyu / ACE-Team-DLstudy

Study materials about "Deep Learning for Molecular Applications".

ACE-Team-DLstudy

Study materials about "Deep Learning for Molecular Applications".

Chapter 1. Brief summary of statistical modeling

• Statistical modeling and inference
• Likelihood and Maximum likelihood estimation
• Bayes theorem and Bayesian inference
• Beyond Likelihoodism

Chapter 2. Taxonomy of statistical learning

• Supervised learning
• Unsupervised learning
• Reinforcement learning
• Beyond supervised learning : semi-supervised learning, transfer learning, meta-learning

Chapter 3. Neural network

• Multi-layer perceptron
• Universal approximation theorem
• Inductive biases
• Back propagation
• Vanishing gradient

Chapter 4. Convolutional neural network

Chapter 5. Recurrent neural network

Chapter 6. Current advanced techniques in building neural networks

• Attention
• Gate (Highway network)
• Memory

Chapter 7. Generative models

• The Goal of generative models
• Variational autoencoder (VAE)
• Generative adversarial network (GAN)
• Previous problems on 1st generation generative models and solutions

Chapter 8. Graph neural network

• Overview on graph neural network
• Relational inference
• Message passing neural network
• Graph convolutional network
• Augmented graph convolutional network
• Graph generative models

Chapter 9. Regularization

• Interpretation of regularization
• L1/L2 regularization
• adversarial training
• ...

Chapter 10. Bayesian deep learning

• Uncertainty in deep learning
• Variational inference
• MC-dropout network
• Uncertainty quantification
• Uncertainty-aware deep learning

Chapter 11. Towards generalization of neural network

• Detecting out-of-distribution samples
• Adversarial examples
• Domain-adaptation
• Few-shot learning

Chapter 12. Previous researches of using deep neural networks on molecular applications

• Applications on quantum chemistry problems
• Prediction of molecular properties
• De novo molecular design with generative models

Chapter 13. Future directions