Python is a great programming language that is relatively easy to learn and also very easy to read.
The data we are using for this lesson are from the Portal Project Teaching Database
More details about the files we’ll use and where to download them are available on the Setup page
Prerequisites
Learners need to understand the concepts of files and directories (including the working directory) and how to start a Python interpreter before tackling this lesson. This lesson references the Jupyter notebook although it can be taught through any Python interpreter. The commands in this lesson pertain to Python 3.
To get started with installing Python, follow the directions given in the Python section of the course Software page. In addition to installing Python on your own computer, you will also need to download the data files used in the tutorials. Details for doing this are found in the Setup page.
| Virtual Environments |
What is a virtual environment?
How do virtual environments help manage dependencies? How do you create and activate a virtual environment? |
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| Data Sources |
Understanding data sources
How to get data from online sources How to retrieve dataset with the Toolbox? |
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| Machine Learning Fundamentals |
What are the fundamental concepts in ML I can use in sklearn framewrok ?
How do I write documentation for my ML code? How do I train and test ML models for material Sciences Problems? |
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| Deep Learing Fundamentals |
What are the basic timeseries I can use in pandas ?
How do I write documentation for my Python code? How do I install and manage packages? |
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| GNNs for Materials | ||
| Adsorption Energies |
How can machine learning models accelerate adsorption energy calculations
What are the best practices for computing reliable adsorption energies using ML |
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| UMA Models |
What are the UMA models?
How does UMA model is able to acheieve SOTA accuracy on a wide range of domains such as materials, molecules and catalysis? |
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| Active Learning | ||
| Materials Graph Library |
What is a virtual environment?
How do virtual environments help manage dependencies? How do you create and activate a virtual environment? |