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...

#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/...

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

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...

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...

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

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

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.

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....

Scalable emulation of protein equilibrium ensembles with generative deep learning www.science.org/doi/10.1126/...

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)

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? (1/6)

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

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...

We have several open, fully-funded PhD and Postdoc positions at my group, now at the University of Tübingen. Please #RT and share with potential candidates! Generally: AI for scientific discoveries in physics 🔥. mariokrenn.wordpress.com/wp-content/u...

🚨 Brand new postdoctoral researcher position in my group at Princeton! Please apply or share with anyone interested in computational materials science and being an electron whisperer! puwebp.princeton.edu/AcadHire/app....

As chemical data grows, turning names into machine-readable structures is key for discovery, automation, and data integration. OPSIN – now hosted at EMBL-EBI – helps solve this by converting IUPAC names into chemical structures and other machine-readable formats. www.ebi.ac.uk/about/news/u...

Opportunity for computational chemist at Vertex (Oxford UK) ref: REQ-24796 | closing: 31-May-2025 #CADD #CompChem #cheminformatics #UKChemJobs #ChemJobs #chemsky 🧪 vrtx.wd501.myworkdayjobs.com/Vertex_Caree...

Back in Züri 😎

TENURE TRACK PROFESSORSHIP in Reinforcement Learning announced at Johannes Kepler University Linz. Three other ML/AI tenure tracks also open. www.jku.at/en/the-jku/w...

Not the greatest weather at Bürgenstock, but amazing discussions & science throughout!

🎉The Phi-4 reasoning models have landed on HF and Azure AI Foundry. The new models are competitive and often outperform much larger frontier models. It is exciting to see the reasoning capabilities extend to more domains beyond math, including algorithmic reasoning, calendar planning, and coding.

MHNfs: Prompting In-Context Bioactivity Predictions for Low-Data Drug Discovery Few-shot models for molecules now easily accessible via web application. Predictions via prompting SMILES P: pubs.acs.org/doi/10.1021/...

Bonjour CECAM!

Now available from Enamine! new.enaminestore.com/catalog/EN30...

Opentrons robot 🤖 + webcam = colourimetric autotitrator. Just published in @digital-discovery.rsc.org, congratulations Yuan Li; funded by @ukri.org pubs.rsc.org/en/Content/A...

Nature Communications is looking to hire an organic chemist – more details in the link below #Chemsky #Chemjobs 🧪

Run BioEmu in Colab - just click "Runtime → Run all"! Our notebook uses ColabFold to generate MSAs, BioEmu to predict trajectories, and Foldseek to cluster conformations. Thanks @jjimenezluna.bsky.social for the help! 🌐 colab.research.google.com/github/sokry... 📄 www.biorxiv.org/content/10.1...

If you, like me, do not particularly want to die by bleeding out of your eye sockets from diseases like Ebola, and think it's dumb to cut funding for viral countermeasures for future pandemics "because the COVID pandemic is over", here's something you can do about it: resist.bot/petitions/PX...

Recorded a recent "talk" / rant about RL fine-tuning of LLMs for a guest lecture in Stanford CSE234: youtube.com/watch?v=NTSY.... Covers some of my lab's recent work on personalized RLHF, as well as some mild Schmidhubering about my own early contributions to this space

This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.

So many great little tricks I learned from this:

When are we going to see pharma and biotech leaders step up and support the NIH? It would be nice if the private sector leadership had a spine and started advocating for the NIH…which has benefited their industry in uncountable ways.

We're offering a fully funded PhD at the intersection of ML/AI and the natural sciences with a focus on sustainability and chemistry. You'll work at WUR in the Netherlands, ranked #3 in environ. sciences, #1 in agricultural science, #38 in life sciences (QS). Apply here: www.wur.nl/nl/vacature/...

🚨 Check out DrugFlow, our new generative model for structure-based drug design. DrugFlow provides an atom-level confidence score for each designed molecule, and can adjust molecular size on the fly! Additional details in thread 🧵 #ICLR2025

Rxn-INSIGHT also has some functions for molecules, but many more for reactions. Functional groups and rings are handled separately here: github.com/mrodobbe/Rxn...

It's ridiculous, but there hasn't existed a one-liner to quickly get functional groups of a molecule. Little Friday night coding exercise to get this working. Enjoy - and let me know of any missing functional groups! I could only do a few hundred.

Today is a holiday in Berlin. Just remember: Women rights are under attack and this goes hand in hand with the attacks on minorities, democracy, and science.

Hi 👋 #ChemSky Digital Discovery is now on Bluesky - you can now find us @digital-discovery.rsc.org Join the conversations exploring greater automation and data-driven scientific techniques!

Principal researchers inside and outside academia: do you know groups self-organizing to protect academic science in the US? How can we connect and mobilize? Could you share your thoughts? 🧬🔬🔭🧪🧠🤖

Wish more people were saying this

Geht’s raus und geht’s wählen! ⚽️🗳️

Prediction: In the not so distant future when the models John describes will be out, people will talk about the „Achira-moment“ for CADD!