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MLCHEM v0.1 documentation
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MLCHEM v0.1 documentation

Contents:

  • Home
  • Jupyter Notebook Tutorial Gallery
    • Molecular Fingerprints
    • Molecular Descriptors
    • Agglomerative Clustering From Scratch
    • Compare K-Means and K-Center on Simulated Data
    • DBSCAN From Scratch
    • K-Center From Scratch
    • KMeans From Scratch
    • SKLearn Clustering Examples
    • PCA from Scratch (Eigen Decomposition)
    • Linear Regression
    • Logistic regression
    • Avoid Overfitting using Regularization
    • Overfitting and Cross-Validation
    • Explain Effect of Regularization using One Feature
    • Decision Tree
    • K-nearest Neighbour
    • Multi-class Classification Using Softmax Regression
    • Multilayer Perceptron (MLP) - An example to compare the linear model with the MLP
    • Techniques to Prevent Overfitting in Neural Networks
    • A simple nonlinear dataset: XOR
    • Predict log EC50s of Dual-Agonist Peptides using Convolutional Neural Network
    • Predict Molecular Property using Graph Neural Network
    • Predict Molecular Property using Recurrent Neural Networks
    • Generate SMILES using VAE+RNN
    • Predict log EC50s of Dual-Agonists Peptide using Pretrained Protein Language Model
  • Hands-on Homeworks
  • How to Cite
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