It's great to be back in Boston for the #AIChE #AIChE2025 #AIChEAnnual conference this week! If you’ll be there, I’d love to connect. I'll be presenting on Monday and Thursday:

Looking forward to connecting with people at #ACSFall2025! I'll be giving a talk on Wednesday morning:

"AI-driven chemistry research and undergraduate skill development with Chemprop"

Out in @chemicalscience.rsc.org!
We constrain the molecular generation space to follow the "symmetry" of molecules from patents. Achieved with "symmetry-aware" fragment decomposition, and a constrained Monte Carlo Tree Search generator.
@rgblabmit.bsky.social
pubs.rsc.org/en/Content/A...

We compared the calibration of various machine learning uncertainty estimation methods for protein engineering.

No method excels across all scenarios, and uncertainty-based strategies for optimization often did not outperform methods without uncertainty.

Here is a more dedicated AI 4 Chem list go.bsky.app/Eym5nYq

The first list filled up, so here's a second list of AI for Science researchers on bluesky.

Let me know if I missed you / if you'd like to join!

bsky.app/starter-pack...

Here's a Cheminformatics Starter
pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D

Here is a list of ML OSS & Open Source / Science enthusiasts I found on Bluesky 🦋

go.bsky.app/8MFcfXd

Let me know if you find such people here!

I'm still new here and probably the list misses many must-add people, so let's built it together💪