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Last year we presented #AlphaFold v2 which predicts 3D structures of proteins down to atomic accuracy. Today we’re proud to share the methods in nature w/open source code. Excited to see the research this enables. More very soon! bit.ly/alphafoldmetho… bit.ly/alphafoldgithub

So happy to share some new work on predicting the regioselectivity of EAS reactions by learning with atoms using atomic descriptors and LightGBM🎊😃

Here's a Colaboratory version: colab.research.google.com/drive/1YdHkr9b… #compchem

Just one week left to apply for PhD positions in my (or Gemma C. Solomon) group at the Department of Chemistry, University of Copenhagen #compchem employment.ku.dk/phd/?show=1547…

RegioML is now online on Digital Discovery and is free for everyone to read and try!🎊🥳 Try RegioML in the browser (colab.research.google.com/drive/1YdHkr9b…) or download it from Github (github.com/jensengroup/Re…) w/Andreas H. Göller (Bayer | Pharmaceuticals) and Jan Jensen (janhjensen.bsky.social) (Department of Chemistry, University of Copenhagen) doi.org/10.1039/D1DD00…

I am pleased to share this infographic about RegioML. Thank you Digital Discovery! If you haven't done it already, you can try RegioML in the browser (colab.research.google.com/drive/1YdHkr9b…) or download it from Github (github.com/jensengroup/Re…)

Interested in atomic descriptors for machine learning predictions of atomic properties? With SMI2GCS you can generate atomic descriptors from SMILES: github.com/NicolaiRee/smi… Try it with Google Colab: colab.research.google.com/drive/1n3hOlpv… #compchem

The exchange of environment has started. I am very pleased and excited to join IBM Research and the group of Teodoro Laino - it is definitely going to be an amazing stay in Zürich🇨🇭☀️

We have a new preprint out on palladium catalyzed Heck reactions. Let’s hear your thoughts - I personally hope that you at least enjoy the tittle of the paper🥳

Now published in ACS Omega doi.org/10.1021/acsome… #compchem

Now with experimental validation: it works! doi.org/10.26434/chemr… #compchem Thanks to Jonathan and Mogens Brøndsted for a great collaboration.

Our latest work on determining the regioselectivity of Pd-catalyzed Heck reactions using QM calculations is now in ACS_Omega

Introducing rdDetermineBonds (in RDKit) greglandrum.github.io/rdkit-blog/pos… #compchem

Accepted for publication: De novo design of a molecular catalyst using a generative model. It works! #compchem doi.org/10.1002/anie.2…

Are you a master student? Eager to learn about #QuantumComputing? Combining optimization (#OptimalTransport) with #MachineLearning & applying to cell biology sounds interesting? Come join us IBM Research for an interdisciplinary thesis! Apply: ibm.biz/msc_qdd Please RT!

Computational Evolution Of New Catalysts For The Morita-Baylis-Hillman Reaction (Jensen) Jan Jensen (janhjensen.bsky.social); Mogens Brøndsted Department of Chemistry, University of Copenhagen #openaccess #compchem #machinelearning onlinelibrary.wiley.com/doi/10.1002/an…

Easter egg🥚in Nature Machine Intelligence: Regression Transformers! Sounds contradicting? Not to us! ➡️ SOTA performance in (bio)chemical regression tasks w/o regression heads. Pure MLM! The best: RT is dichotomous & also excels at conditional molecular generation🧵ibm.biz/rtnmi23

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I am super excited and proud to share this new work!🤩 Making quantum chemistry easy and accessible for everyone who wish to estimate nucleophilicity and electrophilicity based on methyl affinities. Try it on: esnuel.org

New preprint from my group: Atom-Based Machine Learning for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Chemical Stability doi.org/10.26434/chemr… #compchem