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/...

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...

apply.careers.microsoft.com

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

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...

arxiv.org

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...

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/

eventbrite.com

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.

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...

arxiv.org

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....

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...

doi.org

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

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...

science.org

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)

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...

arxiv.org

One for #compchemsky

Jan Hermann@hrmnn.net · last yr.

🚀 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 ⚛️🔥🧪🧬

🚀 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...

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...

jobs.merck.com

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...

OPSIN chemical name-to-structure tool moves to EMBL-EBI

The Open Parser for Systematic IUPAC Nomenclature (OPSIN) allows users to convert chemical names into structures and machine-readable formats.

ebi.ac.uk

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...

Senior Computational Chemist/Molecular Modeller

Job Description We seek a highly motivated and experienced Computational Chemist to join our Computational Drug Design group in Oxford. The successful candidate will play a central role in driving dru...

vrtx.wd501.myworkdayjobs.com

Back in Züri 😎

ellis.eu/jobs/four-te...

Four Tenure Track Professorships (Reinforcement Learning, NLP, Neuro-Symbolic AI, Knowledge and Data Processing)

The ELLIS mission is to create a diverse European network that promotes research excellence and advances breakthroughs in AI, as well as a pan-European PhD program to educate the next generation of AI...

ellis.eu

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/...