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...

Symmetry-constrained generation of diverse low-bandgap molecules with Monte Carlo tree search

Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In parti...

pubs.rsc.org

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💪