iiinova — where your digital self keeps evolving

Felix Strieth-Kalthoff @felix-s-k.bsky.social · 12/05/2025

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!

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Felix Strieth-Kalthoff @felix-s-k.bsky.social · 08/05/2025

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...

doi.org

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 ...

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Reposted by Felix Strieth-Kalthoff

Kasper Tolborg @kaspertolborg.bsky.social · 07/03/2025

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

vacancies.aau.dk

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...

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Felix Strieth-Kalthoff @felix-s-k.bsky.social · 03/03/2025

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! 🍛

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Reposted by Felix Strieth-Kalthoff

Alán Aspuru-Guzik @aspuru.bsky.social · 13/02/2025

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

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Reposted by Felix Strieth-Kalthoff

ArXiv Paperboy (Stat.ME+Econ.EM) @paperposterbot.bsky.social · 28/01/2025

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.

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Reposted by Felix Strieth-Kalthoff

ArXiv math.OC Optimization and Control @optb0t.bsky.social · 28/01/2025

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

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Felix Strieth-Kalthoff @felix-s-k.bsky.social · 29/01/2025

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

arxiv.org

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...

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