Pat Walters
@wpwalters.bsky.social
Cheminformatics, ML, Drug Discovery
Thanks, Colab can be picky
March 24, 2025 at 2:59 PM
Thanks, Colab can be picky
You know how I feel about bar plots for showing distributions, right? 😀
March 12, 2025 at 12:17 AM
You know how I feel about bar plots for showing distributions, right? 😀
All of it! Lots of great new datasets. More new blogs coming online with great content. Open science at its best!
January 25, 2025 at 4:25 PM
All of it! Lots of great new datasets. More new blogs coming online with great content. Open science at its best!
Thank for the invitation @freundlichgroup.bsky.social. I had a blast!
December 12, 2024 at 3:37 AM
Thank for the invitation @freundlichgroup.bsky.social. I had a blast!
Yes, absolutely! The approach was designed to facilitate interpretation by med chemists.
December 11, 2024 at 3:37 AM
Yes, absolutely! The approach was designed to facilitate interpretation by med chemists.
Well said, thank you Rommie!
December 9, 2024 at 3:48 AM
Well said, thank you Rommie!
I'm not happy with the way this all went down. I have tremendous respect for Gabriele and the rest of the DiffDock authors. Their work has broken new ground and helped advance machine learning in drug discovery. If I had to do it over again, I'd do things differently.
December 9, 2024 at 1:17 AM
I'm not happy with the way this all went down. I have tremendous respect for Gabriele and the rest of the DiffDock authors. Their work has broken new ground and helped advance machine learning in drug discovery. If I had to do it over again, I'd do things differently.
@prof-ajay-jain.bsky.social's response is here. www.linkedin.com/pulse/more-r...
More response to the response (DiffDock/DiffDock-L)
To amplify on what Pat Walters said (quotes from Gabriel Corso's post in italics): It only took a few days (in August 2023) for Ann Cleves, Pat, and me to figure out that the original DiffDock work ha...
www.linkedin.com
December 9, 2024 at 1:17 AM
@prof-ajay-jain.bsky.social's response is here. www.linkedin.com/pulse/more-r...
My "response to the response" is here. www.linkedin.com/pulse/my-res...
My Response to the Response
Responding to our analysis, the DiffDock authors contend they were not responsible for developing the benchmark dataset or its data splits. Instead, they relied on previously published datasets and sp...
www.linkedin.com
December 9, 2024 at 1:17 AM
My "response to the response" is here. www.linkedin.com/pulse/my-res...
I don't know. All the DiffDock results we report are from the original DiffDock paper.
December 6, 2024 at 11:52 PM
I don't know. All the DiffDock results we report are from the original DiffDock paper.
This is great, thanks for sharing
December 6, 2024 at 10:58 AM
This is great, thanks for sharing