Digital Chemistry Laboratory

My book chapter reviewing the use of ML to predict chemical reactivity is now published! 🎉 It explores how data-driven methods are transforming the field, with a focus on catalysis and the key challenges.
Check it out: doi.org/10.1002/9783527847068.ch07
@valencekjell.com @dcl-ethz.bsky.social

24.07.2025 08:28 — 👍 3    🔁 2    💬 0    📌 0

PhD position in machine learning for photocatalysis

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius @gloriusgroup.bsky.social to develop predictive tools for energy-transfer-catalyzed photocycloadditions.

Reposts appreciated!
jobs.ethz.ch/job/view/JOP...

13.05.2025 08:15 — 👍 30    🔁 20    💬 1    📌 2

📣 We're thrilled to welcome two new members this May:

🧪 Hanwen, our first postdoctoral researcher! She will work on reactive machine learning potentials
🔬 Aline, our new doctoral student, focusing on hybrid models for molecular property prediction combining ML & classical descriptors

09.05.2025 09:31 — 👍 5    🔁 0    💬 1    📌 1

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 👇

03.03.2025 09:06 — 👍 14    🔁 10    💬 1    📌 1

Homepage - DCL

Digital Chemistry Laboratory is excited to be on BlueSky 👋

We are a research group at ETH Zurich led by @valencekjell.com that develops digital solutions to chemical problems in catalysis and molecular design 🖥️ 🧪

More about us: dcl.ethz.ch

See you here for the news and research updates!

27.01.2025 13:54 — 👍 18    🔁 5    💬 0    📌 0