iiinova — where your digital self keeps evolving

Reposted by Simon Olsson

arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 12/10/2026

Simon Olsson, Frank No\'e, Grant M. Rotskoff, Kresten Lindorff-Larsen: Looking Under the Streetlight: Evaluation in Generative Molecular Dynamics arxiv.org/abs/2610.12518 arxiv.org/pdf/2610.12518 arxiv.org/html/2610.12518

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Simon Olsson @smnlssn.bsky.social · 13/10/2026

Two weeks left until this years Structured Learning workshop in Gothenburg. There are a few spots left!

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Fredrik Johansson @frejohk.bsky.social · 01/10/2026

Come to Chalmers AI Days! 📣 🎉 On Oct 29–30, we celebrate AI research with 4 keynote talks (Volker Sorger, Julian Togelius, Julie Josse, and Demetri Psaltis) and sessions on AI Foundations, AI in Health, AI in Research. Read more and register here: www.chalmers.se/en/current/c...

chalmers.se

Chalmers AI Days

A 2-day conference dedicated to artificial intelligence research and innovation. This event is designed to engage a broad audience, from faculty and students…

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Reposted by Simon Olsson

Martin Rahm @rahmlab.bsky.social · 23/09/2026

PhD position at Chalmers University of Technology in 🇸🇪: computational materials design of carbon- and oxygen-based conductors! @chemjobber.bsky.social @thephdplace.bsky.social #PhDposition #CondensedMatter #CompChem #ChemSky #AcademicSky www.chalmers.se/en/about-cha...

chalmers.se

Vacancies

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Simon Olsson @smnlssn.bsky.social · 15/09/2026

are you implying that the money burning startups are going to get a state subsidy?

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Simon Olsson @smnlssn.bsky.social · 11/09/2026

Indeed, I am dreaming about a follow up with the 'Death before DECAF' in the title 😀

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Simon Olsson @smnlssn.bsky.social · 10/09/2026

It extends to multi-objective trade-offs between properties coupled through geometry, including the awkward opposing cases: maximise Rg while minimising SASA. Of course, we checked our Boltzmann emulator and design against all-atom MD.

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Simon Olsson @smnlssn.bsky.social · 10/09/2026

Now we can optimize under arbitrary objectives: Swap f, rerun---no retraining needed! Any ensemble-level scoring function works out-of-the-box. We can even optimize higher moments of the observable distribution.

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Simon Olsson @smnlssn.bsky.social · 10/09/2026

Sampling in these in sequence generates the joint distribution. Add a simulated-annealing acceptance rule and we get an optimiser: DECAF (Decoupled Annealing Flows). The critical idea: the score of proposed graphs, 𝒢, is evaluated on an ensemble from p(x|𝒢), not on 1 structure

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Simon Olsson @smnlssn.bsky.social · 10/09/2026

To achieve this, we split the joint graph-configuration density often targeted: p(x, G) = p(x|G)p(G) = p(G|x)p(x) and train two models: 1) a p(x|G): a Boltzmann emulator -- 2) p(G|x): a graph proposer.

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Simon Olsson @smnlssn.bsky.social · 10/09/2026

We recast the task as Boltzmann-expected design: optimise graphs for E_{x∼μ_G}[f(x)], the observable averaged over the Boltzmann distribution induced by the molecular graph. In this way, we target the objective we measure in experiment, and that ultimately care about.

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Simon Olsson @smnlssn.bsky.social · 10/09/2026

A molecular graph doesn't have a single radius of gyration, it induced a distribution of them. Being unaware during a design cycle may lead to designs where the target property is a possibility, rather than the average.

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Simon Olsson @smnlssn.bsky.social · 10/09/2026

When we design molecule we often want to target properties which are averages for the Boltzmann ensemble, rather than a single configuration or graph. Yet, current property-guided 3D generative models condition on single conformers. We target this with Boltzmann-Expected Design

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Reposted by Simon Olsson

Simon Olsson @smnlssn.bsky.social · 25/08/2026

Happy to announce this years Structured Learning Workshop, Oct 27–28 at Chalmers, Gothenburg! Exceptional speakers from academia & industry. Limited spots, apply to attend via the waiting list: chalmers.ungapped.io/Events/5f087...

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Simon Olsson @smnlssn.bsky.social · 25/08/2026

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 25/08/2026

Join us in Gothenburg this fall for the 4th annual Structured Learning Workshop! Amazing line-up 🤩

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Reposted by Simon Olsson

Andrew Bissette @andrewbissette.bsky.social · 23/08/2026

Guys, Sweden is so nice. Have you heard about this?

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 29/07/2026

Don't miss your chance to register for the Structured Learning Workshop, to be held October 27-28 in Gothenburg, Sweden. 🇸🇪 Amazing line-up of speakers, super excited to be hosting this event now for the 4th year here at Chalmers! Registration link and more info: chalmers.ungapped.io/Events/5f087...

chalmers.ungapped.io

2026 CHAIR Structured Learning Workshop

Welcome to the 2026 Chalmers AI Research Center Workshop for Structured Learning. In this workshop we broadly cover topics related to Structured Learning targeting specifically the following questions...

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 29/07/2026

Tagging my fellow co-organizers on Bsky here: @smnlssn.bsky.social @mschauer.bsky.social @stefsm.bsky.social & Axel Ringh

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Reposted by Simon Olsson

Bettina Keller @bettinagkeller.bsky.social · 08/07/2026

📢 We're hiring a PhD student (4 years) in computational chemistry at Freie Universität Berlin. Research on molecular dynamics, molecular kinetics, rare events & machine learning. Apply by 3 Aug 2026: jobs.fu-berlin.de/job/Research... #CompChem

jobs.fu-berlin.de

Research assistant (praedoc) (f/m/d) DM-786

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Reposted by Simon Olsson

Jes Frellsen @jesfrellsen.bsky.social · 01/07/2026

I am hiring a PhD student at DTU Compute to work on uncertainty quantification for large language models. 📅 Deadline: 7 August 2026. Please share with anyone who might be a great fit. 🔗 Apply here: efzu.fa.em2.oraclecloud.com/hcmUI/Candid...

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Simon Olsson @smnlssn.bsky.social · 10/06/2026

hbd! are you in Sweden at the moment?

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 09/06/2026

On Thursday we look forward to hosting Sereina Riniker (ETH Zürich) for the last AI4Science seminar of the academic year. Don't miss it! At 15:00 CEST 🇸🇪 in EDIT Analysen at Chalmers, and online. See link below for details: www.chalmers.se/en/current/c... Co-organized with @smnlssn.bsky.social

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Simon Olsson @smnlssn.bsky.social · 04/06/2026

can one also nominate tt faculty?

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Simon Olsson @smnlssn.bsky.social · 07/05/2026

thanks for coming Janine! It was great to finally meet and enjoy your talk!

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 06/05/2026

Tomorrow Thursday May 7th we are excited to welcome @molecularxtal.bsky.social to Chalmers for the AI4Science seminar! #chemsky Her talk is at 15:00 CEST in EDIT Analysen or online (see webpage below for Zoom link): psolsson.github.io/AI4ScienceSe...

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 05/05/2026

A recording of @briantrippe.bsky.social's AI4Science seminar last month is now online! 🎬 www.youtube.com/watch?v=Rism... Check it out to learn more about calibration methods for generative models in the context of protein design.

youtube.com

Dr. Brian Trippe (Stanford) --- Calibration methods for generative models with application to pro...

YouTube video by Chalmers AI4Science

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Simon Olsson @smnlssn.bsky.social · 08/04/2026

We are looking forward to welcome @briantrippe.bsky.social for this months Chalmers AI4Science seminar tomorrow. Check psolsson.github.io/AI4ScienceSe... for details on how to connect!

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Reposted by Simon Olsson

Simon Olsson @smnlssn.bsky.social · 04/04/2026

Join us in Gothenburg! Excellent conditions, scientific independence, and low teaching load on the tenure track. Feel free to reach out if you have any questions.

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Simon Olsson @smnlssn.bsky.social · 04/04/2026

Join us in Gothenburg! Excellent conditions, scientific independence, and low teaching load on the tenure track. Feel free to reach out if you have any questions.

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Reposted by Simon Olsson

Fredrik Johansson @frejohk.bsky.social · 31/03/2026

I'm hiring a post-doc for the Healthy AI Lab 📣. Come join us to work on machine learning methods to improve decision-making, e.g., in health applications. If you can't stop thinking about research problems until you make progress, you may be the right fit! www.chalmers.se/en/about-cha...

lnkd.in

This link will take you to a page that’s not on LinkedIn

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Simon Olsson @smnlssn.bsky.social · 19/03/2026

Highly deserved. All three of you played an important part in my early formation as a scientist! Thanks!

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Reposted by Simon Olsson

Stefano Sarao Mannelli @stefsm.bsky.social · 18/03/2026

Want to build the future of trustworthy AI? If you have a strong quantitative background and care deeply about AI Safety, we want you on our team. ⏰ Less than two weeks left to apply! Come join the lab 👇

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Simon Olsson @smnlssn.bsky.social · 15/03/2026

I'll be traveling to the UK for the first time in quite some years in two weeks. Will be giving a talk in Cambridge on Wednesday March 25 (talks.cam.ac.uk/talk/index/2...) and at GeMSS (gemss.ai/2026/) Friday March 27. Looking forward to catch up with familiar faces and make new friends :)

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Reposted by Simon Olsson

Torsten Schwede @torstenschwede.bsky.social · 13/03/2026

Is #AI hitting a plateau in structure prediction? Help us find out at CASP17! 🧪🧬 Calling for Targets: Immune Complexes, protein - ligand complexes, RNA/DNA, conformational ensembles, membrane proteins, viral origins, and large complexes. The Rule of Thumb: If AF3 can’t model it, we want it.

The Critical Assessment of Structure Prediction (CASP) experiment is calling for prediction targets: Immune Complexes, Organic Ligand-Protein Complexes, Nucleic Acids and Complexes, Conformational Ensembles, Difficult Protein Structures and Complexes.
Rule of Thumb: If AlphaFold3 can generate a high-quality model, it is likely not a CASP-grade challenge. If it struggles, we want it.

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 02/03/2026

Excited to share our pre-print on the curation of a new bioactivity dataset for metabolic transformations. 🧪🧑‍💻 We were surprised to find that roughly a quarter of our drug-metabolite-target combinations contain metabolites with retained or increased bioactivity relative to the parent drugs! #chemsky

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Stefano Sarao Mannelli @stefsm.bsky.social · 25/02/2026

Join us! We are opening many postdoc positions both in London and in Gothenburg! London 🔗https://www.lesswrong.com/posts/GTt33CasvWjxxazJw/hiring-principia-research-fellows 📅 deadline: March 26th Gothenburg 🔗 www.chalmers.se/en/about-cha... 📅 deadline: April 1st

chalmers.se

Vacancies

Phone +46-317721000Mail addressChalmers University of Technology412 96 GothenburgE-mail and more contact informationOrganisation number 556479-5598

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Reposted by Simon Olsson

Simon Olsson @smnlssn.bsky.social · 14/02/2026

PhD positions in my lab (AI for Science), but with special preference for people who complement our current activities or are enthusiastic about contributing to our on going work. Looking for technically strong, independent and proactive candidates. www.chalmers.se/en/about-cha...

chalmers.se

Vacancies

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Reposted by Simon Olsson

Volker Deringer @vlderinger.bsky.social · 23/02/2026

Thank you very much indeed @rociomer.bsky.social and @smnlssn.bsky.social for the opportunity to visit Chalmers, and to speak in this series! #compchem

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Reposted by Simon Olsson

Stefano Sarao Mannelli @stefsm.bsky.social · 18/02/2026

📢 We’re now accepting applications for the 2026 School on Analytical Connectionism dedicated this year to Language Acquisition. 📍 Gothenburg, Sweden 🗓️ August 17–28, 2026 ☠️ Apply by April 17! 🔗 analytical-connectionism.net/school/2026/ 👇 Meet the experts joining us this summer!

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Reposted by Simon Olsson

Rocío Mercado Oropeza @rociomer.bsky.social · 17/02/2026

A recording of @vlderinger.bsky.social's excellent talk now available on the Chalmers AI4Science Seminar YouTube Channel, check it out! 🎬 www.youtube.com/watch?v=MWei...

youtube.com

Dr. Volker Deringer (Oxford) --- Machine-learned interatomic potentials for materials chemistry

YouTube video by Chalmers AI4Science

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