Felix Strieth-Kalthoff

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!

BoTier can be used as a plugin for BoTorch – and is available from `pip`.

pypi.org/project/boti...

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...

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...

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! 🍛

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...

🚀 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

Lastly, a huge thanks to Mohammad and Leonie for making it happen!

GitHub - fsk-lab/botier: Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs - fsk-lab/botier

The code is available at github.com/fsk-lab/botier, and it can be directly installed from #pip. pypi.org/project/boti... . Feel free to give it a try, and leave any feedback!

...and their hierarchy in a modular fashion – and has helped us in practical optimization problems already. It's fully auto-differentiable, and can be used as a composite objective with #botorch, which gives a big boost in optimization efficiency (check the paper for systematic benchmarks).

In the lab, we often face multi-objective problems, where objectives come as preferences over both the outcomes of an experiment (e.g. maximize the yield of a reaction) and experiment inputs (e.g. minimize the load of an expensive catalyst). BoTier helps you to express these preferences ...

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...

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