ai_in_chemistry_workshop_2025

KO | EN

gitlite — search

#javascript #react #golang #go #android #deep-learning #linux #nodejs #macos #windows #awesome #security #ios #mcp

ai_in_chemistry_workshop_2025

(★ 12)

No description available.

ai_in_chemistry_workshop_2025 Latest Version Download

Download Latest Version (.zip)

// repository documentation

Was this content helpful?

★ 0 (0 ratings)

# AI in chemistry workshop

[8th Artificial Intelligence in Chemistry Symposium](https://www.rscbmcs.org/events/aichem8/) Workshop

Pat Walters, Raquel López-Ríos de Castro, Afnan Sultan, Lisa-Marie Rolli, Andrea Volkamer

## Content

Session 0 - [Pre-workshop](https://github.com/volkamerlab/ai_in_chemistry_workshop_2025/tree/main/Intro_Session)
* Intro to Jupyter Notebooks
* Basic Python functionality

Session 1
* Introduction to Artificial Intelligence (AI) and Machine Learning (ML)
* Molecular representations
* AI architectures

Session 2
* Importance of data quality for AI/ML
* Data processing and exploratory data analysis: [Quiz](https://www.menti.com/alrb546pj3hm)
* Applicability domains

Session 3
* AI in Practice
* Molecule generation
* Active learning

## Schedule

Date: 2025-09-22, 1:00 - 6:00 pm

| Time      | Topic                           | Presenter                     |
| ----------| ------------------------------- |-------------------------------|
| 1:00-1:30 | Hands-on: [Jupyter intro][0]    | Lisa-Marie Rolli              |
| 1:30-2:00 | Lecture: Intro to AI and ML     | Pat Walters                   |
| 2:00-2:30 | Hands-on: [AI techniques][1]    | Afnan Sultan                  |
| 2:30-3:00 | Break            |                               |
| 3:00-3:30 | Lecture: Data is key            | Pat Walters & Andrea Volkamer |
| 3:30-4:00 | Hands-on: [Data exploration][2] | Raquel López-Ríos de Castro   |
| 4:00-4:30 | Break            |                               |
| 4:30-5:00 | Lecture: AI in practice         | Pat Walters                   |
| 5:00:5:30 | Hands-on: [Molecule Generation][3]   | Pat Walters                   |
|           | Hands-on: [Active Learning][4]   | Pat Walters                   |
| 5:30-6:00 | Whole Workshop Q&A            |                               |

[0]: https://colab.research.google.com/github/volkamerlab/ai_in_chemistry_workshop_2025/blob/main/Intro_Session/session_0_intro_to_python.ipynb
[1]: https://colab.research.google.com/gist/Afnan-Sultan/111fb1376659d526f8b57ca45dd8581a/session_1.ipynb
[2]: https://colab.research.google.com/github/volkamerlab/ai_in_chemistry_workshop_2025/blob/main/notebooks/2_Data_Exploration.ipynb
[3]: https://colab.research.google.com/github/volkamerlab/ai_in_chemistry_workshop_2025/blob/main/notebooks/3_Molecule_Generation/SMILES_RNN.ipynb
[4]: https://colab.research.google.com/github/volkamerlab/ai_in_chemistry_workshop_2025/blob/main/notebooks/4_Active_Learning/active_regression.ipynb

## How to start using this material

1. Click on one of the "Hands-on" links above
2. Accept potential warnings about the origin of the notebooks.
3. Follow the lesson by holding down the shift key and pressing "return"

## Resources
[This document](https://github.com/volkamerlab/ai_in_chemistry_workshop/blob/main/resources.md) contains a list of useful resources for learning more about AI in drug discovery.

ai_in_chemistry_workshop_2025

ai_in_chemistry_workshop_2025 Latest Version Download

Today's picks

Was this content helpful?

Recent Feedback

ai_in_chemistry_workshop_2025

ai_in_chemistry_workshop_2025 Latest Version Download

Today's picks

Was this content helpful?

Recent Feedback

Download README