Pat Walters
@wpwalters.bsky.social
Cheminformatics, ML, Drug Discovery
New Practical Cheminformatics Post
patwalters.github.io/Three-Papers...
patwalters.github.io/Three-Papers...
July 22, 2025 at 1:40 PM
New Practical Cheminformatics Post
patwalters.github.io/Three-Papers...
patwalters.github.io/Three-Papers...
New Practical Cheminformatics Post, "Useful RDKit Utils - A Mötley Collection of Helpful Routines"
patwalters.github.io/Useful-RDKit...
patwalters.github.io/Useful-RDKit...
May 13, 2025 at 1:31 PM
New Practical Cheminformatics Post, "Useful RDKit Utils - A Mötley Collection of Helpful Routines"
patwalters.github.io/Useful-RDKit...
patwalters.github.io/Useful-RDKit...
The latest addition (#33) to the Practical Cheminformatics Tutorials series explores Bayesian optimization of reaction conditions.
github.com/PatWalters/p...
github.com/PatWalters/p...
March 24, 2025 at 2:14 PM
The latest addition (#33) to the Practical Cheminformatics Tutorials series explores Bayesian optimization of reaction conditions.
github.com/PatWalters/p...
github.com/PatWalters/p...
There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .
November 18, 2024 at 1:34 PM
There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .