Profile avatar
groupquintana.bsky.social
RamO(N) Miranda Quintana Theoretical and Computational chemistry https://quintana.chem.ufl.edu/ #chemsky #compchemsky
38 posts 2,258 followers 386 following
Regular Contributor
Active Commenter
Posts 17 Comments 24

Is chemical space really expanding? Check Kenneth's pipeline for studying the evolution of chemical diversity over time, together with Eloy Felix and Jose Luis Medina Franco and his team: www.biorxiv.org/content/10.1...

submitted 2 days ago • 0 comments

Is Tanimoto a metric? Not really, but check this last manuscript on how to turn it into one: www.biorxiv.org/content/10.1...

submitted 3 days ago • 1 comment

After 5 years at UFChemistry is time to go on the "tenure tour". But, is it really a tour without music? So...stay tuned, the MQ-Lab will be releasing its first rap track this month ;)

submitted 10 days ago • 0 comments

Great collaboration with @ltchong.bsky.social on pathway ensemble clustering. 🌟SHINE🌟 is out in @biorxiv-biophys.bsky.social : www.biorxiv.org/content/10.1..., and of course @lexinc.bsky.social got it in #MDANCE as well: github.com/mqcomplab/MD...

submitted 16 days ago • 1 comment

Feeling quite stupid now: GOLD roger SILVERs Rayleigh sCOPPER gabban #OnePiece

submitted 20 days ago • 0 comments

Thanks to Kate Huddleston and Kenneth López-Pérez, now you can also use BitBIRCH (www.biorxiv.org/content/10.1...) with other similarity indices, like Sokal-Michener and Russel-Rao. Check their latest implementation: github.com/mqcomplab/bi... #clustering #drugdesign

submitted 23 days ago • 0 comments

Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science. www.biorxiv.org/content/10.1...

submitted 82 days ago • 22 comments

Tired of how slow hierarchical clustering is? Tired of finding optimum k values for k-means? We present eQual to you: biorxiv.org/content/10.1... the last member of the #MDANCE family, it bridges the gap between k-means and HAC. Thanks to @lexinc.bsky.social and @daniel-r-roe.bsky.social!

submitted 83 days ago • 0 comments

From today's exam! @adrianroitberg.bsky.social, I have it in my office ;)

submitted 85 days ago • 0 comments

import numpy as plt

submitted 86 days ago • 1 comment

iSIM can give you the mean of all the pairwise similarities in a set in O(N), but now we've shown that it can also give you the standard deviation of the similarities in O(N) as well! Check Kenneth's last preprint on iSIM-sigma: www.biorxiv.org/content/10.1...

submitted 86 days ago • 1 comment

Attention #LatinXChemists (those in go.bsky.app/Dk2yzWa and not), this is a great opportunity to show up your work!

submitted 90 days ago • 0 comments

Following on the steps of @wpwalters.bsky.social, Kate Huddleston added a BitBIRCH (www.biorxiv.org/content/10.1...) analysis to the data splitting notebook (github.com/mqcomplab/bi...)

submitted 96 days ago • 0 comments

About activity cliffs, sampling, similarity, and ML training: onlinelibrary.wiley.com/doi/10.1002/...

submitted 99 days ago • 0 comments

At this point might as well fully commit to the #TolkienTuesday meme and celebrate Elrond's grandfather in the thermodynamics class

submitted 99 days ago • 2 comments

There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .

submitted 100 days ago • 4 comments

@miarosenfeld.bsky.social @drklemistry.bsky.social , there's no ACS COMP page here?

submitted 102 days ago • 1 comment