Marwin Segler

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!

One of my favorite regions, enjoy! 🍇

Insights into a radiology-specialised multimodal large language model with sparse autoencoders Interpretability can improve the safety, transparency and trust of AI models, which is especially important in healthcare applications where decisions often carry significant consequences. Mechanistic...

New work from my team! arxiv.org/abs/2507.12950
Intersecting mechanistic interpretability and health AI 😎

We trained and interpreted sparse autoencoders on MAIRA-2, our radiology MLLM. We found a range of human-interpretable radiology reporting concepts, but also many uninterpretable SAE features.

Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey In recent years, generative deep learning has emerged as a transformative approach in drug design, promising to explore the vast chemical space and generate novel molecules with desired biological pro...

Özçelik et al (2025) Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey. JCIM ASAP #cheminformatics #CompChem #ML #AI #OpenAccess #chemsky 🧪
doi.org/10.1021/acs....

Love the blog post (JPO as a random English guy 😂), Hope you have a great time at the conference!

Ich hoffe dass alle Kandidaten eine Einstellungsgesprächsdiskussionsgrundlagenpublikationsvortagspitzenleistung abgelegt haben!

Hat aber mehr Material als der preprint! @franknoe.bsky.social

Scalable emulation of protein equilibrium ensembles with generative deep learning Following the sequence and structure revolutions, predicting functionally relevant protein structure changes at scale remains an outstanding challenge. We introduce BioEmu, a deep learning system that...

Scalable emulation of protein equilibrium ensembles with generative deep learning

www.science.org/doi/10.1126/...

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireferential character of the electronic structure in dissociating species. Multireferential method...

I am very happy to share Orbformer, a foundation model for wavefunctions using deep QMC that offers a route to tackle strongly correlated quantum states!
arxiv.org/abs/2506.19960 (1/n)

a lot of this functionality is also in the guacamol package, see also the discussion the guacamol paper + SI data for molecule "sanity" checks

One for #compchemsky

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

Alright, people, let's be honest: GenAI systems are everywhere, and figuring out whether they're any good is a total mess. Should we use them? Where? How? Do they need a total overhaul?

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This week's cover of @rsc.org @chemicalscience.rsc.org AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs. pubs.rsc.org/en/content/a... #compchem #chemsky

Typical, formative experience growing up in Germany, can’t go without it!

Associate Principal Scientist: Molecular Modeling, Analytical Research & Development job in Rahway, New Jersey, United States of America | jobs at Merck migration Apply for Associate Principal Scientist: Molecular Modeling, Analytical Research & Development job with Merck migration in Rahway, New Jersey, United States of America. Browse and apply for the jobs a...

Very excited to be recruiting for an Associate Principal Scientist: Molecular Modeling, Analytical Research & Develop. Our Digital Sciences team is seeing many requests related to influencing formulation design, especially for biologics. #chemjobs #compchem #chemsky jobs.merck.com/us/en/job/R3...

Nice, and good to see our SynFlowNet in action! 😊