More news from our group – we have an open PhD position in computational catalyst design! If you're interested in applying data science to real-world challenges from the lab, and want to be part of an interdisciplinary team, we'd be happy to hear from you. Check fsk-lab.github.io for details!

It's a great feeling to see our first paper out @digital-discovery.rsc.org! This wasn't planned – but necessity was the mother of invention: We needed BayesOpt for a hierarchy of objectives, some of which are experiment inputs. So here's BoTier – open-source & ready to use! doi.org/10.1039/D5DD...

Open PhD position in computational materials chemistry As part of my Villum Young Investigator project "Entropy in materials design: Accelerated discovery of disordered solid electrolytes", I am looking for PhD student to join my group. Please share with anyone interested! #compchem #chemsky

More BayesOpt work out on arXiv! What we chemists call "finding general conditions" is rather tricky for BO. We try to benchmark how it's done best. TLDR: Exploration of both parameter and task space is key. Check the thread by the one and only @spschmid.bsky.social – thanks to him and the team! 🍛

🚀 Looking for reaction conditions that work well for multiple substrates? CurryBO can help🍛 Now out on arXiv: arxiv.org/abs/2502.18966 A short explanation thread 👇

Come to #accelerate25 the premier conference on #aiformaterials #selfdrivinglabs #chemsky Please RT

link 📈🤖 BoTier: Multi-Objective Bayesian Optimization with Tiered Composite Objectives (Haddadnia, Grashoff, Strieth-Kalthoff) Scientific optimization problems are usually concerned with balancing multiple competing objectives, which come as preferences over both the outcomes of an experiment (e.

🔄 Updated Arxiv Paper Title: BoTier: Multi-Objective Bayesian Optimization with Tiered Composite Objectives Authors: Mohammad Haddadnia, Leonie Grashoff, Felix Strieth-Kalthoff Read more: https://arxiv.org/abs/2501.15554

My first post here on #bsky – what better occasion than our group's first preprint? BoTier (Multiobjective Optimization with Multiple Tiers of Objectives) is now on arXiv. This project was actually born out of necessity – more details in the 🧵 below. Please check it out! arxiv.org/abs/2501.15554