Eric Boittier

The new #RDKit blog post is a guest post looking at doing Butina clustering on the GPU using nvMolKit.

greglandrum.github.io/rdkit-blog/p...

Stacked and processed image of Comet Lemmon, showing its gas and dust tails.

My attempt at #CometLemmon in the early hours of Oct. 14th. The comet is brightening and rushing towards closest approach to Earth (Oct. 21st). It's getting low in the morning sky, though it will pass into evening sky for convenient viewing soon.

#Comet #C2025A6 #レモン彗星
#Astronomy #Astrophotography

Vitamin Pb 🥰

“It’s some information. Information, if you work with it, can turn into truth.”

Marya Junková (Emily Axford’s character in #Dimension20 #CloudwardHo) dropping some STS.

Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$ The atomic radius as a fundamental chemical descriptor for the size of a chemical element is often used in physical chemistry. Here, a theoretical measure is proposed based on expectation values r4$$....

Piet van Duijnen's (1937-2024) final paper is now online in IJQC:
"Atomic Radii Derived From the Expectation Value <r⁴>"

onlinelibrary.wiley.com/doi/10.1002/...

#CompChemSky #ChemSky

P. van Duijnen was a pionneer of the design of polarizable force fields. Among other things he introduced the Direct Reaction Field approach. He was also the PhD advisor of Theo Thole who introduced the now mainstream Thole's damping model for polarizability (used in AMOEBA for example). #compchem

feeling pretty good today, feeling kinda… powerful… no idea what it could be tho

Agree, but question: favourite punk songs under 2 minutes? under 1 minute?

I’m glad to hear! for the record, I got a lot out of your paper on Cartesian tensor MPNNs

this statement is so linkedin coded but it’s true

Mentoring students, sharing appreciation for good work, celebrating the success of others - all totally underrated. You get an uplifting feeling when you know you’ve lifted someone up.

Congratulations 🥂 and a premeditated congratulations for your future successes too, because I know they will make this achievement look mundane in comparison ong

Dear #compchem - @markussitzmann.bsky.social - is the code for the NCI / CADD resolver available anywhere .. in case a new server is needed?

Revised and Extended: What's Happening Inside the NIH and NSF

I’ve unfortunately needed to add more material to my post from yesterday. The re-election of Donald Trump is looking like the biggest act of American self-destruction since the Civil War.

Same link, new title and some updates.

good luck 🙂 and, if you have any tricks, let us know

😂🐸

😅 erdös pre- or post- amphetamines era?

😂

There are three ways to ultimate success:
The first way is to be kind.
The second way is to be kind.
The third way is to be kind
-Fred Rogers

Very nice!

you can’t make this shit up

*Julia left the chat*

which language do you see as a viable python replacement?

hmm… maybe frying them as thin slices is the way to go? I had raclette last night but no sweet potatoes. I’ll experiment next time and let you know

Did you try roasting the sweet potatoes first? I think you’re on to something actually

Brilliant

I knew it would be hard… glad Glycam came in clutch

hello bluesky! we have a new preprint on solvation free energies:

tl;dr: We define an interpolating density by its sampling process, and learn the corresponding equilibrium potential with score matching. arxiv.org/abs/2410.15815

with @francois.fleuret.org and @tbereau.bsky.social
(1/n)

Phase Transition xkcd.com/3025

*clicks every square*