Felix Strieth-Kalthoff
@felix-s-k.bsky.social
Assistant Professor of Digital Chemistry (@uni-wuppertal.bsky.social) – building digital tools for synthesis and catalysis. Former: U Toronto (Postdoc) | U Münster (PhD) | MIT (Visiting Researcher) https://fsk-lab.github.io
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...
BoTier: Multi-Objective Bayesian Optimization with Tiered Objective Structures
Scientific optimization problems are usually concerned with balancing multiple competing objectives that express preferences over both the outcomes of an experiment (e.g. maximize reaction yield) and ...
doi.org
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
PhD Stipend/Integrated PhD Stipend In Computational Materials Chemistry
A PhD stipend or integrated PhD stipend in computational materials chemistry is available. Development of new sustainable energy materials, including materia...
vacancies.aau.dk
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! 🍛
Stefan P. Schmid@spschmid.bsky.social · 2y ago🚀 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 👇
🚀 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 👇
One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions
General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical...
arxiv.org
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
BoTier: Multi-Objective Bayesian Optimization with Tiered Composite Objectives
Scientific optimization problems are usually concerned with balancing multiple competing objectives, which come as preferences over both the outcomes of an experiment (e.g. maximize the reaction yield...
arxiv.org
