Congrats!!

Beware of negative electron densities lnkd.in/e6iEXjjX

Nothing like #iChem to process ultra-large chemical libraries!
github.com/mqcomplab/iC...

Second most impressive picture of the week.....quite far behind THE LAST ONE PIECE CHAPTER!

Congrats!

Excited to be at my first CUP (in lovely Santa Fe), happy to talk about billions, trillions,......, and more molecules ;)

...my favorite book is Moby Dick. No frufru symbolism, just a good simple tale about a man who hates an animal. -Ron Swanson

No One Piece references?

Yes. Yes. No. Yes. Yes. :)

Best practices to cluster ultra-large molecular libraries: www.biorxiv.org/content/10.1...

One Piece OST: Overtaken | EPIC VERSION (Drums of Liberation) YouTube video by Samuel Kim Music

Soundtrack before the semester's last lecture:
www.youtube.com/watch?v=bfW6...

mdBIRCH for Fast, Scalable, Online Clustering of Molecular Dynamics Trajectories We present mdBIRCH, an online clustering method that adapts the BIRCH CF-tree to molecular dynamics (MD) data by using a merge test calibrated directly to RMSD. Each arriving frame is routed to the ne...

Clustering MD simulations instantaneously with #mdBIRCH: www.biorxiv.org/content/10.1...

Typing this over smoke signals

Finally out: the most time- and memory-efficient way to cluster ultra-large molecular libraries!
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U

1 BILLION molecules
1 workstation
2 hours
< 55 GB RAM
Check the code: github.com/mqcomplab/bb...

Productive Sunday

Unfolding the pins ;)

I still get some credit for setting up the initial conditions, right?

Thanks for the very kind words @aringermcdonald.bsky.social!!

🤣 Can I apply to be your postdoc?

We are looking for 2-3 prospective graduate students to join our group starting the Fall 2026 term. Main projects include method development for ML, MD, drug design, and QM.
Please, apply through: lnkd.in/gnM_wC_H

The Shape of Chemical Space The concept of chemical space is critical in cheminformatics, medicinal chemistry, and machine learning applications. Despite this, the high dimensionality of molecular representations greatly complic...

The shape of chemical space: www.biorxiv.org/content/10.1...
github.com/mqcomplab/NAMI

Time and memory benchmark of BitBIRCH vs clustering in nvMolKit
Code: github.com/mqcomplab/bb...

GitHub - mqcomplab/BitBIRCH_AC Contribute to mqcomplab/BitBIRCH_AC development by creating an account on GitHub.

The fastest way to identify or completely avoid activity cliffs: github.com/mqcomplab/Bi...

Thanks! Erik was working on some of the coolest applications of BitBIRCH. This new implementation is way more efficient than the previous one, so hopefully it'll be helpful.

All the best with the new nakamas!

GitHub - mqcomplab/bblean Contribute to mqcomplab/bblean development by creating an account on GitHub.

Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...

There are so many silly, obscure, Lord of the Rings references in my tenure talk that I might need to release a "behind the scenes/director's cut" going over them