Thanks Cecilia Clementi Michele Ceriotti Gábor Csány and Lixin Sun for organizing such a wonderful #PsikCecam23 meeting! It was a #compchem and #MachineLearning blast 🔥 Lausanne or Chembridge 2025?

NOW >20K DOWNLOADS!🥳' #Deeptime : a #Python library for #machinelearning dynamical models from #timeseries ..' by Frank Noe Steven Brunton Andreas Mardt BH Tim Hempel et al Freie Universität Mechanical Engineering at UW UW Engineering CPBF bit.ly/3mLWxX1 #compchem #AI #dynamics #HPC

#MachineLearning for #compchem - starting from datasets, and ending up talking about the exact density functional. Great discussion with the afternoon panel at #PsikCecam23

Had a great time at the Scottish Computational Chemistry Symposium 2023! Lots of great talks and discussions alongside a chance to present some of my own work. Thanks everyone involved University of Glasgow Chemistry for organising!
#compchem

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More shots fired 🔥 😈 #PsikCECAM23 workshop! #compchem #DFT

[2306.12899] On the nature of the two-positron bond: Evidence for a novel bond type #compchem arxiv.org/abs/2306.12899

New version of ChemCrow out 🔥🔥 arxiv.org/abs/2304.05376

The LLM-powered chemistry assistant got major updates 💪 What's new?

Robots synthesizing stuff, human/crow collaboration, novel molecules, safety, new evaluations + open source release! 🤩

See more 👇 1/8
#compchem

So inspiring to meet all these future stars of ML-based #compchem at #cecam2023

Hola a todos! I'm Fernanda Duarte 🇨🇱, Assoc. Prof. Oxford Chemistry, Fellow Hertford College, Oxford & proud member Duarte Group. We use & develop #compchem methods to understand chemical reactivity & guide molecular design. Excited to join #LatinXChem23 Scientific/Organising Committee

How too much sugar can lead to #Cancer !
Super work with The Colombo Lab Chiosis Lab Elisabetta Moroni @mskcancercentersuper Università di Pavia
on #epichaperomes #drugdiscovery #protein assembly mutation #compchem Hsp90 Chaperone Machine #glycotime

Our last work is featured on the front cover of Nanoscale Advances ⤵️
pubs.rsc.org/en/journals/jo…

The artwork shows the charge density difference plot of a Ni cluster supported on VC(001).

Nanoscale journal family Michail Stamatakis UCL Chemical Engineering MarieSkłodowskaCurie #compchem

My paper on 'Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates' is now available on ChemRxiv. Check out how our ML model performs! doi.org/10.26434/chemr…
#MachineLearning #CompChem

Characterizing Uncertainty in Machine Learning for Chemistry #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Our latest study on efficiently generating low-energy 3D structures of Ga metal clusters using reinforcement learning has been published in Machine Learning: Science and Technology. Check out the article here: bit.ly/42FguRu. #reinforcementlearning #metalclusters #compchem

Whether it's tuition costs, job prospects post-graduation, or a host of other things, these colleges simply didn't make the grade.

Just landed in Boston, looking forward to making my way to the #GRC_PhysOrgChem tomorrow and meeting so many great community members! Giving a talk about #compchem on Sunday!

Online now! How aberrant N-glycosylation can alter protein functionality and ligand binding: An atomistic view dlvr.it/Sqyd11

Student Research Competition at IFoRE — CALL FOR SUBMISSIONS — Join us November 10–12, 2023 in Long Beach, CA. Win awards across all STEM disciplines. Learn more and SUBMIT TODAY: experienceIFoRE.org/students

#HighlightOfTheWeek Binding of the inhibitor BRD0539 induces conformational changes in Cas9. CRISPR-Cas9 activity can be regulated using direct-acting small molecules.
#compchem
pubs.acs.org/doi/10.1021/ac…

Meet the QBIC VI plenary speakers: prof. Jochen Blumberger (UCL, UK) and prof. Pavel Jungwirth. Early bird registration is still active (deadline 1st July), poster abstracts are accepted until 13.08.2023! qbicvi.sciencesconf.org
Quantum Bio-Inorganic Chemistry Society Ragnar Bjornsson Fundacja Candela #compchem #qbicvi

Quantum-inspired molecular representation MAOC by Stiv Llenga is now in the AIP Publishing Showcase growkudos.com/publications/1… ! The Journal of Chemical Physics HITS Uni Heidelberg #compchem #machinelearning

So it begins ☺️ #compchem

Amazing finally meeting Olexandr Isayev 🇺🇦🇺🇸, the godfather of machine learning☺️ #compchem #psikcecam23