program.md

Medicinal Physical Chemistry - Machine Learning Module

0 What is machine learning 2h 18-19 marzo

• Myths and misconceptions about ML and AI

1 Python tutorial 6h 18-19 marzo

1. Introduction to python
2. Numpy and Scipy
3. OOP

Linear methods 3h and Nearest neighbours (remoto) 25 marzo

Linear regression - Logistic regression

1. Interpolation
2. linear regression cost function
3. gradient descent and other minimization methods
4. regularization - over fit - under fit
5. regression vs classification
6. Logistic regression cost function

nearest neighbours

• instance based methods
• model
• kNN classification

Dimensionality reduction 3h 1 aprile

1. distance and similarity
2. Principal component analysis
3. KPCA
4. TSNE

Clustering 3h 1 aprile

1. what is clustering
2. partition
3. validation
4. application
5. density based methods
6. DBSCAN
7. Density peaks

Case studies 2h remoto 28 aprile

• Force field training
• Conformer search

Metaheuristics 3h (presenza) 29 aprile

• Introduction to the problem and historical note
• genetic algortihms
• operators
• main loop
• minimization problem
• TSP problem
• N queen problem

SVM 2h (remoto) 19 maggio

• Maximum margin problem
• Linear SVM
• Kernel trick
• SVM as a constrained minimization problem

ANN 2h (remoto) 27 maggio

• motivation and biological inspiration
• perceptron
• ANN cost function
• simple ANN