Interested in learning more about our recently published OMol25 dataset and the advances that it's bringing to atomistic machine learning? Check out this talk that my boy @samblau.bsky.social gave as part of the "Modeling Talk Series". #CompChem #SciML

Modeling Talk Series - The Ope...

#MolPrint3D: A #Blender add-on for enhanced #3Dprinting of ball-and-stick #molecular models:
https://doi.org/10.1021/acs.jchemed.7b00549
#DIYbio #chemistry #lab #CompChem #bioinformatics #visualization #MINT #STEM #EDU #school #Schule #education

Pre-proof out!
Soranjidiol emerges as a promising heavy-atom-free photosensitizer: https://doi.org/10.1016/j.jphotobiol.2025.113203

Ultrafast ESIPT → long-lived triplet states
2-photon absorption → deep tissue action

I have some bittersweet news: I won't be starting my faculty career in the Chemical Engineering Department at Carnegie Mellon University. Come Sept., I will be joining the School of Chemistry at @ucddublin.bsky.social as an Ad Astra Fellow and Asst. Prof. of "digital chemistry". #ChemSky #CompChem

I'm trying to find a book on computational chemistry and dft, that had practical exercises in each chapter, meant to make small programs. But I can't remember the name. Anyone knows which book it could be? It's from around 2000-2010 I believe. Thanks! #academicchatter #compchem #chemsky

UMA: A Family of Universal Models for Atoms
https://ai.meta.com/research/publications/uma-a-family-of-universal-models-for-atoms/

family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and
generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest
training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials,
and catalysts.

“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta

#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta

Meta Blog post: https://ai.meta.com/blog/meta-fair-science-new-open-source-releases/

It's finally done (enough for a preprint)! Today, in collaboration with so many folks at Meta (shout-out Daniel Levine and Muhammed Shuaibi, who put in superhuman levels of work), Berkeley, Stanford, NYU, and more, I'm proud to announce the Open Molecules 2025 (OMol25) dataset! #CompChem #ML

The Open Molecules 2025 (OMol2...

My boss on LinkedIn with the new collaborators(?!)

1/n Proud to present the next #prototype development round of our Rechenkraft.net #Molecular #AR Environment at #CLT2025 (March 22/23rd): An #OpenSource approach based on the @tiltfive.bsky.social hardware to visualize #molecular structures in #3D.
#DIYbio #lab #instruments #bioinformatics #CompChem

I'll be leaving for ACS Spring Meeting tomorrow! If you're attending and want to meet up, send me an e-mail or DM! #ACSSpring2025 #CompChem

I like how the random placement of ions made me a nice cluster of sodium. Wonder why they don't want to stick together and the simulation keeps exploding...

Reminder to submit abstracts for the Fall ACS Meeting! I'm organizing the symposium "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction". Please feel free to spread the word! Non-US researchers, while I'd love to see you in DC, please prioritize your health and safety. #CompChem

Please share:
Last chance - 7.3. - to apply for a POSTDOC position at the junior group of Rico Friedrich

Topic: Data-driven and DFT methods for designing novel 2D and high-entropy materials

www.verw.tu-dresden.de/StellAus/ste...

#compchem #chemsky #postdoc #science #chemjobs #phdlife
https://www.verw.tu-dresden.de/StellAus/stelle.asp?id=11965&lang=en&style=cms2

Please share:
Last chance - 7.3. - to apply for a POSTDOC position at the junior group of Rico Friedrich

Topic: Data-driven and DFT methods for designing novel 2D and high-entropy materials

www.verw.tu-dresden.de/StellAus/ste...

#compchem #chemsky #postdoc #science #chemjobs #phdlife
https://www.verw.tu-dresden.de/StellAus/stelle.asp?id=11965&lang=en&style=cms2

Reviewer #2 said my 80 ns simulations are too short.

I would also like longer simulations. However, I simulated the whole RNA Polymerase I complex with DNA with about 800k atoms. Which is far larger than usual systems in MD simulations. If I wanted microsecond scale simulations for this system, I would need months of calculation time. Furthermore, the simulations were not the main point of the story, they just supported the experiments...