Welcome to the amazing Machine Learning for Chemistry Bootcamp 2023! :party: This 4-day interactive online seminar is going to blow your mind with all the incredible things you'll learn about machine learning and its applications in chemistry. 💥
This repository is your one-stop-shop for everything you need to participate in the bootcamp, from code to instructions and datasets. 😎 To make your life easier, some of the basic code for day 1 has been generated by the friendly chatGPT language model. 😊
So, what can you expect from each day of the bootcamp? Let's take a look! 👀
We'll start with an introduction to machine learning, followed by an exploration of data using unsupervised learning techniques such as dimensionality reduction and clustering. 📊
On day 2, we'll cover the basics of supervised learning, including regression using linear regression and cool things like random forests. We'll also explore uncertainty and simple metrics. 🤓
Day 3 will be all about advanced testing and making your models fail in a constructive manner. This is an important skill for any machine learning practitioner, and we'll cover a variety of techniques and best practices. 🏆
Finally, on day 4, we'll dive into some exciting applications of machine learning in chemistry, including predicting UV-Vis spectra from images, predicting melting points of molecules, and early lifetime prediction for batteries. 🤯
As a bonus, we'll also have a session on simple explainable AI, which will help you understand how your models are making predictions. 🤖💬
To participate in this bootcamp, you should have a basic understanding of Python, as well as familiarity with data manipulation and visualization. 🐍📊
Registration for this bootcamp is closed, but if you're reading this, you're already in! We're excited to have you here and can't wait to explore machine learning in chemistry together. Let's get started! 🚀
All participants will be provided with access to Jupyter notebooks, datasets, and other materials needed for the bootcamp. These materials will be available on GitHub for easy access and collaboration. 🤝
Our amazing instructor for this bootcamp is Helge, who has extensive experience in machine learning and chemistry. You're in good hands! 👍
To get started, we recommend installing the Anaconda Python distribution and then running either of the following commands in your command prompt or terminal, depending on your preference:
pip install -r requirements_pip.txtor
conda create --name myenv --file requirements.txt