Day 1

The following summarized planned content coverage and progression for the Day 1 Machine Learning workshop at ACS MARM 2022.

Overview & Environment Setup (15 min.)

• Objectives for workshop

• Outline of planned activities

• Quick tour of github repository

• Walkthrough for setting up Colab

• Grabbing Content/Playing with Colab

Essentials of Machine Learning (30 min.)

• Essential Nomenclature

• Taxonomy of machine learning methods

• Activity 1: Concepts with Linear Regresssion

  • Concepts in data preparation

  • Concepts in model training, selection, and assessment

  • Useful functions in scikit-learn

Activity 2: Chemical Data Basics (40 min.)

• Discussion of solubility dataset

• Conceptualization with linear regression

• Exercise on data viewing/inspection

• Excercise on predicting solubility with linear model

Break (15 min.)

• Drink coffee

• Make friends

• Complete exercises

Deep Learning (30 min.)

• Basics of neural networks

• Intro to Keras API: model building and training

• Overview of options and training considerations

Activity 3: Experiments with neural networks (50 min.)

• Discussion on exercise goals/objectives

• Exercise time