🎯 Talk: Toward Accurate Prediction of Near-Infrared Absorption: Physics-Based Calculations, Machine Learning, and the Crucial Role of Data
🗓️ Date: Thursday, November 6, 2025
⏰ Time: 1:42 PM–1:54 PM
📍 Location: Hynes Convention Center, Room 210

🎯 Talk: Data-Driven Strategy Selection for Multi-Fidelity Modeling in Autonomous Molecular Discovery
🗓️ Date: Monday, November 3, 2025
⏰ Time: 9:15 AM–9:30 AM
📍 Location: Hynes Convention Center, Room 210

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:

Session: Harnessing the Power of AI in Undergraduate Research and Training
Day/Time: Wednesday (8/20) 8:00 AM - 8:20 AM
Location: Room 140A - Walter E. Washington Convention Center

Thanks to Bonnie Hall, Sudeep Bhattacharyay, and Joe Reczek for organizing and for the invitation!

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"

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...

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...

Approach, datasets, and tasks

Miscalibration area vs. root mean square error (RMSE)

Active learning

Bayesian optimization

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.

GitHub - kevingreenman/awesome-chemical-engineering-education: A curated list of online chemical engineering education resources A curated list of online chemical engineering education resources - kevingreenman/awesome-chemical-engineering-education

Thanks for sharing! I just added it to the list here: github.com/kevingreenma...

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

Looks like you're managing a few of these starter packs - thanks! Could I also join CompChemSky part 2?

Thanks for making this! Would love to be added.

Thanks for making this! Would love to be added.

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💪

Thanks for making this! Would love to be added.

Thanks for making this! Would love to be added.

Thanks for making this! Would love to be added.

Thanks for making this! Would love to be added.