Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting | ChemRxiv - go.shr.lc/3UAFfNK

We are excited to organise the Computational Molecular Science meeting in Warwick again, bringing the modelling community together. Come and join us to hear about fantastic science!

Another onymous, impact neutral review sent off. This time for JACS proteinsandwavefunctions.blogspot.com/2016/01/writin…

New paper alert: React-OT: Optimal Transport for Generating Transition State in Chemical Reactions (arxiv.org/abs/2404.13430). React-OT formulates TS search as a transport problem, approaching chemical accuracy while taking only 0.5 seconds in inference on a single GPU. #compchem

🚨 Job Alert 🚨
We are hiring a The Leverhulme Trust post-doc in Computational Chemistry UoM Chemistry The University of Manchester
jobs.manchester.ac.uk/Job/JobDetail?…
We will use multi-configurational methods to study magnetic exchange coupling in molecular materials
Molecular Magnetism Papers Spin–Phonon Coupling Papers

🚨 #Job #DeepTech

We are actively looking for a #MachineLearning #Scientist with expertise in developing and using data-driven models, numerical #CompChem proficiency, and strong coding skills.

Reach out now:
quastify.com/jobs/

#rt appreciated

Wrote a little 'behind the paper' entry on our Website about our recent paper on ML application in Metalloantibiotics Discovery. Curious to see if this is of interest.

Would you like to join a diverse team of researchers working on modeling MOF self-assembly? A computational chemistry/physics ( #compchem #compphys ) postdoc position is available in my group PHENIX lab in Paris funded by @ERC_research. RT highly is appreciated.

David Balcells Hylleraas Centre for Quantum Molecular Sciences An accompanying Research Briefing for this paper is now available! nature.com/articles/s4358…

👉rdcu.be/dE7Pc

Out now! David Balcells and colleagues from Hylleraas Centre for Quantum Molecular Sciences introduce a method for the directional optimization of multiple properties without prior knowledge, allowing for the identification of metal complexes from vast chemical spaces. nature.com/articles/s4358…

👉rdcu.be/dCTYh

📢PhD Position Alert📢
I'm on the lookout for PhD students to join my group Bergische Universität Wuppertal – please spread the word! And if you're a MSc student excited about digitizing (organic) chemistry labs, I'd love to hear from you! ➡️fsk-lab.github.io
#PhDPostions #ChemTwitter

The only question reviewers should be asking themselves:
'Is the community better off with this paper, or without it?'
inappropriate reasons for rejection include: not beating SOTA, bad writing, minor flaws, no theory yet good results, incomplete citations (easily fixed),.....

What are the VSA Descriptors? greglandrum.github.io/rdkit-blog/pos… #compchem

SCQC 2024 Scandinavian Community for Quantum Chemistry meeting, August 12-4 🇩🇰 sites.google.com/view/scqc2024/ #compchem

uochb.cz/en/open-positi…

A junior research position is open at IOCB Prague. I do recommend it for interested people.

When you post an April 1st joke, but 10 days too late

Nature now charges $12,290 US to publish a single article open access. Shall we list some things that cost less than that? I'll go first: a 2017 BMW 330i sedan, a 7-day cruise for a family of four, six Louis Vuitton purses. 🤪

Unactivated Pd-Catalyzed Oxidative Cross-Coupling Reactions of Arenes with Benzene: A Theoretical and Experimental study | ChemRxiv - go.shr.lc/4awR3q0