Swedish quantum computer applied to chemistry for the first time phys.org/news/2023-04-s…

We achieved chemical accuracy for the 𝚫-ML task and this approach can predict G4(MP2) energies with high accuracy when B3LYP energies are available. We also benchmarked these with different input types. Code here: github.com/ankur56/ChemLo…

I really loved reading the summary of this project! Incredible what the gptchem approach can do. Also, great work making it run on consumer hardware! Look out for a summary of all the #llmhack projects coming out soon!

Surprisingly, hydrogen bond donors (HBDs) can be used to control the regiochemical outcome in fluorination reactions! Now in J. Am. Chem. Soc.: doi.org/10.1021/jacs.3… "May the Fluorce be with you"

This is quite a nice gentle intro to AI and DL that has been created for undergraduates in pharmacy and chemistry. You can run the code directly in Google Colab. #CompChem #Chemoinformatics #Cheminformatics code: github.com/kochgroup/intr… paper: doi.org/10.1002/ardp.2…

"In science creativity is the process of of putting together things that seem disparate. This is what makes the beauty of the scientific imagination." Physics laureate Serge Haroche speaks about scientific creativity. Do you agree?

DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries pubs.acs.org/doi/10.1021/ac…

Interested in the latest Communications? Read Gabriel Merino (Gabriel Merino), Jin-Chang Guo & Li-Xia Bai et al's article 'CAl11−: a molecular rotor with a quasi-planar tetracoordinate carbon' rsc.li/3V2k9qj

Need a way to block anyone with: - blue check - mentions GPT - provides N ways to do something Can you imagine if the #compchem community had "functional bros" on here. "BLYP is old. B3LYP is much better. Here are 10 ways to improve your productivity with B3LYP."

Everything you ever wanted to know about Self-Supervised Learning but were afraid to ask. A giant cookbook of SSL recipes. By a large crowd from Meta-FAIR with various academic collaborators led by Randall Balestriero and Mark Ibrahim. arxiv.org/abs/2304.12210

Today's featured article by Seitz, Frank and Schwander explores the properties of conformational manifolds of biomolecules obtained from synthetic and a variety of experimental data. Read the full paper: doi.org/10.1039/D2DD00… #openaccess

🚨 The period for abstract submission for the XXII SBQT has begun! Go to our website, download the template and submit your paper: eventos.galoa.com.br/sbqt-2023/ 🖥 Remembering that the deadline for submitting abstracts is July 31st! 😊

Inorganic chemists make some pretty cool molecules sometimes - Magnesium anthracene

🚨 Breaking news! Journal of Molecular Modeling will have a Topical Collection edition for papers presented at the XXII Brazilian Symposium on Theoretical Chemistry. Did you like the news? Share this post with your colleagues! 😊

Animal cells usually contain two genomes – one in the nucleus and one in the mitochondria. Astonishingly, researchers have found an alga that contains no less than seven genomes in one cell newscientist.com/article/237101…

$1M XPRIZE Competition to Transform Education through A/B Experimentation: Finalists present Tue 9th at 12:30 pm ET/9:30 PT bit.ly/3Nal8Tl. Intelligent Adaptive Interventions Joseph Jay Williams sharing on AI to personalize education!! University of Toronto U of T Department of Computer Science Plewse RT !

My lab covers many of these silos and connects them #matterlab

European Medicinal Chemistry Leaders in Industry (EMCL) - On the Status and Future of Medicinal Chemistry Research in Europe (Haning, Hartung, Nussbaum et al.) Ingo Hartung Franz NUSSBAUM onlinelibrary.wiley.com/doi/10.1002/cm…