Very happy to see Alexandre Schoepfer 's work finally in the ChemRxiv! Can you use linear models for bayesian optimization of bidentate ligands for any reaction? The answer is yes! doi.org/10.26434/chemr…

Strong delegation of Waser Group #SCSFallMeeting in Bern today/tomorrow with 11 poster/short talk presentations of Mikus P Yuji Kamei Christine Nieves P. Ramirez Tin V.T. Nguyen Alexandre Schoepfer Vladyslav Smyrnov Xingyu Liu 刘星宇 Pierre Palamini Diana Cavalli Emma Robert fm23.scg.ch/program1/abstr…

Out on the arXiv: benchmarking representations for chemical reactions on the prediction of activation barriers. chemrxiv.org/engage/chemrxi… Thanks NCCR Catalysis clemence corminboeuf Malte Franke and the lovely Ksenia and Yannick

I'm excited to share our new paper in ACS Catalysis that combines #machinelearning with #reactionmodeling for data-efficient reaction barrier prediction: pubs.acs.org/doi/10.1021/ac… Chemistry@Bath Uni University of Bath

New tutorial alert: Watch@JamieCadge from the Sigman Lab discuss Kraken, an online database for retrieval and analysis of 190 DFT-based features of 1558 monophosphates! Link: youtu.be/ApWO7OSvUTk #Kraken #Sigman #CCAS #NSFFunded #Compchem #ComputationalChemistry #Innovation

Check out our article in the editor’s highlights section on Organic Chemistry and Chemical #Biology Nature Communications! We developed a deep mutational scan for studying #enzyme #biocatalysis and folding stability. Congrats Rosario Vanella and all co-authors! nature.com/collections/wd…

Objective (selection), diverse (structures), inclusion of negative data: "A Strategy toward Unbiased Evaluation of Reaction Generality" | ACS Central Science Helping chemists to predict, if a molecule can be successfully transformed with a given method. pubs.acs.org/doi/10.1021/ac…

Alexandre Schoepfer and Jan Weinreich led this nice story on trying to make BO a bit smarter for real life: Cost-Informed Bayesian Reaction Optimization | ChemRxiv - go.shr.lc/44qvWDL

1/ 🧪💡 Curious about faster material & molecular discoveries? Multi-fidelity Bayesian Optimization (MFBO) is your friend! In this paper, we investigate when MFBO is truly effective compared to standard BO methods, helping to balance cost & accuracy in optimization campaigns.

General-purpose (without any constraints) molecular generative models can *directly* optimize for *constrained* synthesizability using retrosynthesis models! Find out why it *takes two to tango*: Pre-print: arxiv.org/abs/2410.11527 Code: github.com/schwallergroup… (1/2)

FSscore has now been published in Chemistry-Methods (Chemistry Europe)! 🚀 Check out the updated paper on personalized synthesizability scoring here: …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cm…

First Waser Group publication of the year now in Angewandte Chemie with the photocatalyzed azidofunctionalization of alkenes developed by Pierre Palamini together with Alexandre Schoepfer

🎉Our BoLudo paper is in J. Am. Chem. Soc.! Bayesian Optimization for nanocrystaL strUcture Design Optimization (jk, it's BOjana & LUDO😂) We show you can optimize ANYTHING when put on the right scale - even nanocrystals with surface energy! Also we discovered a new Cu shape! See how👇

👉🏻 Are linear models the only/best choice for small databases in machine learning? Check out our work to implement nonlinear models in low-data regimes using ROBERT v2! Sigman Lab Chemical Science 📝 Read: pubs.rsc.org/en/content/art… | 🔧Install: robert.readthedocs.io/en/latest/