Marwin Segler

Ever wanted to run MD simulations of entire proteins in water with DFT accuracy?

Meet AMPv3-BMS25, the latest iteration of our AMP multiscale neural network potential by
@rinikerlab.bsky.social

Read more in the preprints:
doi.org/10.26434/che...
doi.org/10.26434/che...

Senior Machine Learning Researcher - MSR AI for Science | Microsoft Careers Invent novel deep learning techniques for models of (bio)molecular structure, dynamics, reactivity and function. Design, implement, and iterate on model architectures and training algorithms (e.g., di...

#MachineLearning researchers: Join us at @msftresearch.bsky.social #ArtificialIntelligence for Science to push the frontier of AI for molecular Biology or AI for Chemistry. Work with @marwinsegler.bsky.social or my team in Berlin, Cambridge or Amsterdam.

apply.careers.microsoft.com/careers/job/...

Exciting! How do you see this playing within your existing stack of ML/computational tools and „traditional“ workflow management?

A Scientific Reasoning Model for Organic Synthesis Procedure Generation Solving computer-aided synthesis planning is essential for enabling fully automated, robot-assisted synthesis workflows and improving the efficiency of drug discovery. A key challenge, however, is bri...

We show that our tuned LM can outperform frontier models (incl. retrieval) on the task, and retains high steerability via prompting. arxiv.org/abs/2512.13668 - work lead by the legendary @guoqingliu.bsky.social ! @maziarz.bsky.social @msftresearch.bsky.social

A Scientific Reasoning Model for Organic Synthesis Procedure Generation Solving computer-aided synthesis planning is essential for enabling fully automated, robot-assisted synthesis workflows and improving the efficiency of drug discovery. A key challenge, however, is bri...

Language Models bring new capabilities to Chemistry, especially when dealing with both structures and rich natural language, ie in synthesis. For this, we now report our new Reasoning model for Synthesis Procedure generation, with dedicated SFT on COT and RLVR for the task. 1/2

Nocemu ❤️

Leidenschaft heißt Leidenschaft weil sie Leiden schafft? 🙏

ELLIS Machine Learning for Molecules Workshop 2025 - Virtual participation Workshop on generative Models, LLMs, and the Future of Molecular AI. For details, see: https://moleculediscovery.github.io/workshop2025/

ELLIS ML4Molecules Workshop 2025: Registration for virtual participation now open!!!

Only 500 tickets available which usually are gone fast!!

Register now: www.eventbrite.com/e/ellis-mach...

this one might even be more classic pubs.rsc.org/en/content/a...

Visible Light Photoredox Catalysis with Transition Metal Complexes: Applications in Organic Synthesis

fond memories of this one when I was working on photoredox, but it's likely quite dated pubs.acs.org/doi/full/10....

@fragrisoni.bsky.social :)

Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany.
Pre-registration will open in early 2026.

Do you want to invent the future of Chemistry with us? We‘re looking for a "Digital Native” Organic Chemist to join our team at Microsoft Research AI for Science. We offer an amazing environment where you can do deep research with passionate and talented colleagues to solve problems that matter! 1/2

Are you a PhD student interested in ML and biology or health? Come do an internship with me, @avapamini.bsky.social, Alex Lu, @lcrawford.bsky.social, or Kristen Severson at MSRNE!

Applications are due Dec 1: make sure you include a research statement!

jobs.careers.microsoft.com/global/en/jo...

Please reach out if you’re interested!

jobs.careers.microsoft.com/global/en/jo... 2/2

Do you want to invent the future of Chemistry with us? We‘re looking for a "Digital Native” Organic Chemist to join our team at Microsoft Research AI for Science. We offer an amazing environment where you can do deep research with passionate and talented colleagues to solve problems that matter! 1/2

Have you also considered the cost of classical or quantum-chemical simulations? Those require supercomputers as well

What’s you take?

And for next year, Skala?

Are they also playing against the latest version of Stockfish with similar compute budget?

Want to join our efforts @msftresearch.bsky.social AI for Science to push the frontier of AI for materials? We are the team behind MatterGen & MatterSim and we have 2 job openings! Each can be in Amsterdam, NL, Berlin, DE, or Cambridge, UK.

We may have the chance to hire an outstanding researcher 3+ years post PhD to join Tarleton Gillespie, Mary Gray and me in Cambridge MA bringing critical sociotechnical perspectives to bear on new technologies.

jobs.careers.microsoft.com/global/en/jo...

I put this up at the old place in 2019 when we did our Periodic Table anniversary special issue, with my own added lyrics for all the post-Nobelium elements

chemsky

The whole channel is great 😂

awesome initiative!

Best of both worlds then 🙂

Welcome back to 🇬🇧🙂

Have the students all moved to voice-controlled vibe coding, without need for keyboards?

Which one are you reading?

Can almost taste it from the photos, fantastic!