This repository contains all the materials for the 2022 MDAnalysis/ML workshop taking place at the University of Edinburgh on June 9-10 2022.
Irfan Alibay
Matteo Degiacomi
Richard Gowers
Micaela Matta
Antonia Mey
University of Edinburgh, King’s Buildings Campus, Murchison House, room G09 - 10 Max Born Cres, Edinburgh EH9 3BF.
See also accessibility information.
| Day 1 | Session | Materials |
|---|---|---|
| 9:00-9:30 | Registration | |
| 9:30-9:40 | Opening remarks | |
| 9:40-10:45 | MDAnalysis |  |
| 10:45-11:00 | ☕ break ☕ | |
| 11:00-12:30 | MDAnalysis | |
| 12:30-13:30 | Lunch | |
| 13:30-14:45 | ML Clustering | |
| 14:45-15:00 | ☕ break ☕ | |
| 15:00-16:20 | ML Dimensionality Reduction | |
| 16:20-16:30 | Closing remarks | |
| 18:00-onwards | Informal social event | Steel Coulson, EH9 1PU |
| Day 2 | Session | Materials |
|---|---|---|
| 9:00-9:30 | Slow start | |
| 9:30-9:40 | Opening remarks | |
| 9:40-10:45 | ML Classification | |
| 10:45-11:00 | ☕ break ☕ | |
| 11:00-12:30 | ML Regression + Neural Networks | |
| 12:30-13:30 | Lunch | |
| 13:30-14:50 | Code Clinic | |
| 14:50-15:00 | Closing remarks |
Instructions for setting up your environment to run this workshop locally
are provided in INSTALL.md.
A full list of the required Python packages can be seen inside environment.yml.
As downloading and installing everything will take a little while, ideally you should follow these steps before the workshop starts. If you encounter any issues during installation, we can help!
If for any reason you cannot set up a local environment with all required packages, you can use Google Colab to run all workshop notebooks directly from your browser, no installation required.
The course assumes that attendees have a working knowledge of Jupyter notebooks, Python (especially the NumPy library), and the bash shell.
The MDAnalysis logo and its derivatives are licensed under the Creative Commons Attribution-NoDerivs 3.0 Unported License.
We are grateful to the Molecular Graphics and Modelling Society (MGMS) for sponsoring the workshop. The Society was formed in 1981 to bring together scientists working in different fields of study (such as chemistry, physics, biology, mathematics and computer science) who have a common interest in molecular modelling and graphics. The Society’s core activities involve the organising of conferences relevant to its community, as well as developing and encouraging scientists at the start of their careers.
Please see AUTHORS.md for a list of contributors to the workshop
materials.