Kevin Greenman

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...

12.05.2025 21:27 — 👍 4    🔁 3    💬 0    📌 0

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.

09.01.2025 13:31 — 👍 48    🔁 10    💬 3    📌 0

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...

30.11.2024 14:16 — 👍 1    🔁 0    💬 0    📌 0

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

16.11.2024 20:48 — 👍 15    🔁 4    💬 6    📌 0

Now available in a much tidier Google Sheets too.

tinyurl.com/ChemSkyStart...

25.11.2024 14:05 — 👍 60    🔁 34    💬 2    📌 1

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

25.11.2024 15:04 — 👍 0    🔁 0    💬 0    📌 0

Thanks for making this! Would love to be added.

25.11.2024 14:59 — 👍 1    🔁 0    💬 0    📌 0

Thanks for making this! Would love to be added.

25.11.2024 14:55 — 👍 1    🔁 0    💬 1    📌 0

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...

20.11.2024 08:56 — 👍 71    🔁 29    💬 58    📌 0

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

17.11.2024 04:43 — 👍 73    🔁 21    💬 32    📌 1

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💪

21.11.2024 05:19 — 👍 114    🔁 49    💬 41    📌 4

Thanks for making this! Would love to be added.

24.11.2024 18:46 — 👍 1    🔁 0    💬 1    📌 0

Thanks for making this! Would love to be added.

24.11.2024 18:45 — 👍 0    🔁 0    💬 0    📌 0

Thanks for making this! Would love to be added.

24.11.2024 18:44 — 👍 1    🔁 0    💬 1    📌 0

Thanks for making this! Would love to be added.

24.11.2024 18:43 — 👍 1    🔁 0    💬 1    📌 0