acsmarm 2022

• Materials for ML Workshops at ACS MARM: June 1-4, 2022
• Day 1
• Day 1 Notebook Intro
• Initial Setup of Python Environment
• Activity 1: Concepts with Linear Regression
• Activity 2: Chemical Data Basics
• Summary of Tasks
• Activity 3: Fun with Neural Networks
• Day 2
• Activity 1: Working with molecular data
• Activity 3: Implementing a graph convolutional neural network
• Day 3
• Day 3 Notebook: Module A Intro
• Setup of Python Environment
• Activity 1: Understanding Gaussian Process Regression
• Team Activity: Active Learning Challenge
• Tutorial