Excited to share that our paper "LAGOM: A transformer-based chemical language model for drug metabolite prediction" has been accepted in AILSCI! doi.org/10.1016/j.ai... Work led by Sofia Larsson and Miranda Carlsson, with @rbeckmann.bsky.social and Filip Miljković‬ (AZ)! #compchem #chemsky

Thrilled to announce that the first paper from Flemming's PhD was accepted as Poster for NeurIPS2025! In this paper we adapt the HollowNet idea from Chen and Duvenaud to equivariant MP networks, to get cheap sample likelihoods for flow-based Boltzmann Generators. Preprint/code coming soon.

Congratulations to everyone who got their @neuripsconf.bsky.social papers accepted 🎉🎉🎉 At #EurIPS we are looking forward to welcoming presentations of all accepted NeurIPS papers, including a new “Salon des Refusés” track for papers which were rejected due to space constraints!

Decisions are out for EurIPS 2025 Workshops 🎉: eurips.cc/workshops As workshop chairs with Yingzhen Li @autreche.bsky.social and @witzner.bsky.social, we are excited to share the workshop program and look forward to seeing the community in December!

Time’s running out! Lead generative AI research for molecular dynamics in our lab AIMLeNS. - Scale our NeurIPS/ICLR-published implicit transfer operators to revolutionize simulations. Postdoc position closes 10. July. Apply now: www.chalmers.se/en/about-cha...

Tomorrow we're excited to host @sarahalamdari.bsky.social at Chalmers for the AI4Science seminar and hear about generative models for protein design! Talk at 3pm CEST. 🤩 For more info, including details on how to join virtually, please see psolsson.github.io/AI4ScienceSe... @smnlssn.bsky.social

14 faculty positions being recruited across Swedish universities as part of the WISE program, all with nice starting packages: wise-materials.org/external/fac...

The ELLIS #UnConference is where Europe’s AI community comes together for collaboration + discovery. On Dec 2 at #EurIPS you'll attend deep-dive workshops from top researchers + a vibrant poster session of the latest research. Details: eurips.cc/ellis/

It takes a village! At #EurIPS we have new sponsorship initiative, the Startup Village, focused on getting your AI startup exposed to some of the greatest AI minds in Europe with a booth during #EurIPS. Apply to be part of the Village, deadline 30 Oct. eurips.cc/startup-vill...

Is your company interested in reaching Europe's leading AI researchers? If so, don't worry! There are still plenty of opportunity to support #EurIPS as a sponsor. Sponsorship packages are available and can be further customized if necessary. More info at: eurips.cc/become-sponsor/

🎓 Interested in a #PhD in machine learning or #AI? The ELLIS PhD Program connects top students with leading researchers across Europe. The application portal opens on Oct 1st. Curious? Join our info session on the same day. Get all the info 👉

We are immensely excited to announce our 4 leading researchers within our community as the #EurIPS keynote speakers🎉 @ulrikeluxburg.bsky.social Michael Jordan Emtiyaz Khan Amnon Shashua More details to come as we get closer to December, so stay tuned

Hope you all had a good summer. I'm very happy to announce the speaker line-up for the falls Chalmers AI4Science seminars! Hope to catch you all there!

We are excited to bring #EurIPS 2025 to Copenhagen in December. Consider becoming a sponsor and support us in making this inaugural event a success! Sponsorship packages are available and can be further customized if necessary. Reach out if you have any questions ❔ Info: eurips.cc/become-spons...

I'm looking for my first PhD student! We will push the frontiers of probabilistic machine learning for the molecular sciences, and study how to design new algorithms that exploit the unique properties of molecular systems to learn about the world. efzu.fa.em2.oraclecloud.com/hcmUI/Candid...

EurIPS includes a call for both Workshops and Affinity Workshops! We look forward to making #EurIPS a diverse and inclusive event with you. The submission deadlines are August 22nd, AoE. More information at: eurips.cc/call-for-wor... eurips.cc/call-for-aff...

Want to work at the frontier of active learning and AI-guided experimentation? @eliweinstein.bsky.social is hiring PhD students at @dtu.dk DTU Chemistry. Full job link: efzu.fa.em2.oraclecloud.com/hcmUI/Candid... Thanks for re-sharing widely!

Our development of machine-learned transferable coarse-grained models in now on Nat Chem! doi.org/10.1038/s415... I am so proud of my group for this work! Particularly first authors Nick Charron, Klara Bonneau, Aldo Pasos-Trejo, Andrea Guljas.

NeurIPS is endorsing EurIPS, an independently-organized meeting which will offer researchers an opportunity to additionally present NeurIPS work in Europe concurrently with NeurIPS. Read more in our blog post and on the EurIPS website: blog.neurips.cc/2025/07/16/n... eurips.cc

2025 CHAIR Structured Learning Workshop -- Apply to attend: ui.ungpd.com/Events/60bfc...

I'll be in Trieste tomorrow afternoon, and all of tomorrow. If you are around and want to catch up or meet, reach out to me through email. I'll be around the ICTP campus mostly.

Ever wanted an automatic way to split a PROTAC into its three key components: warhead, linker, and E3 recruiter? 🔍✂️ Turns out it is not as simple as it looks! We introduce the PROTAC-Splitter framework, an ML-based tool to decompose PROTACs in a consistent and automated way! (1/3)

PhD student position in neuro-symbolic AI in my group. Cross-disciplinary project with applied mechanics solving problems with recycling aluminium, contributing to sustainability: www.chalmers.se/en/about-cha...

A photo of the team you will be joining from the summer social last earlier this week.

Are you passionate about AI for molecular engineering? Just two weeks left to apply to the 2 PhD positions currently open in our team at Chalmers! 🎓 For details: ailab.bio/join-us

Roche is hiring a small-molecule computer-aided drug design researcher in Basel, Switzerland. Go for it! #rdkit #compchem #chemsky www.linkedin.com/jobs/view/42...

New pre-print from PhD student Hang Zou on warm-starting the variational quantum eigensolver using flows: Flow-VQE! Flow-VQE is parameter transfer on steroids: it learns how to solve a family of related problems, dramatically reducing the aggregate compute cost!

Miranda, Sofia, and @rbeckmann.bsky.social’s pre-print, LAGOM, on language models for metabolite prediction is now available on the @chemrxiv.bsky.social! Check it to learn how Transformers can be used to predict drug metabolism! 💊 chemrxiv.org/engage/chemr...

Honored and humbled to receive the inaugural ICTP-IBM Brahmagupta AI Prize. Thanks to my group and my long-term collaborators for helping make this happen. www.ictp.it/news/2025/6/...

Time’s running out! Lead generative AI research for molecular dynamics in our lab AIMLeNS. - Scale our NeurIPS/ICLR-published implicit transfer operators to revolutionize simulations. Postdoc position closes 10. July. Apply now: www.chalmers.se/en/about-cha...

The official opening to this position was just posted: www.chalmers.se/en/about-cha...

You can now check out a recording of Julija's excellent talk on the Chalmers AI4Science YouTube channel: www.youtube.com/watch?v=y_7a...

Blog: microsoft.com/en-us/resear... Skala paper:📜 arxiv.org/abs/2506.14665 Dataset paper:💾 arxiv.org/abs/2506.14492

🚨 We are currently recruiting 2 PhD students to join our team at Chalmers, which you can learn more about on our team website: ailab.bio/join-us Details in thread below! (1/5)

Today we are excited to welcome Julija Zavadlav (TUM) the the spring terms final instance of the Chalmers AI4Science seminar series. You can join us in person in Analysen (EDIT building) or via zoom check details here: psolsson.github.io/AI4ScienceSe...

The official opening to this position was just posted: www.chalmers.se/en/about-cha...

We are looking for someone to join the group as a postdoc to help us with scaling implicit transfer operators. If you are interested in this, please reach out to me through email. Include CV, with publications and brief motivational statement. RTs appreciated!

📢 Running molecular dynamics with time steps up to 64fs for any atomistic system, from Al(110) to Ala2? Thanks to 🧑‍🚀 Filippo Bigi and Sanggyu Chong, with some help from Agustinus Kristiadis, this is not as crazy as it sounds. Let us briefly introduce FlashMD⚡ arxiv.org/html/2505.19...

New preprint alert 🚨 How can you guide diffusion and flow-based generative models when data is scarce but you have domain knowledge? We introduce Minimum Excess Work, a physics-inspired method for efficiently integrating sparse constraints. Thread below 👇https://arxiv.org/abs/2505.13375

Christopher Kolloff, Tobias H\"oppe, Emmanouil Angelis, Mathias Jacob Schreiner, Stefan Bauer, Andrea Dittadi, Simon Olsson Minimum-Excess-Work Guidance https://arxiv.org/abs/2505.13375

In case you missed it last Thursday, you can now watch Rose's talk on the Chalmers AI4Science YouTube channel: www.youtube.com/watch?v=LMVV... @cersonsky.bsky.social @smnlssn.bsky.social

We have a job opening at Peptone.io for an ML researcher. Come help us find new ways to understand and drug intrinsically disordered proteins (IDPs), it's a very interesting and important problem! Link in the reply ↓

We are excited to welcome Rose Cersonsky, to this months instance of the Chalmers AI4Science seminar -- Join us in less than 40 minutes; either online or in person on Campus. For details check out psolsson.github.io/AI4ScienceSe...

2025 CHAIR Structured Learning Workshop -- Apply to attend: ui.ungpd.com/Events/60bfc...

Go chat to Ross who is presenting our work on SemlaFlows at AISTATS this week!

Presenting one of my favorite manuscripts I've ever worked on: "Characterizing structural and kinetic ensembles of intrinsically disordered proteins using writhe" www.biorxiv.org/content/10.1... by Tommy Sisk, with a generative modeling component done in collaboration with @smnlssn.bsky.social

Registration for this years CHAIR Structured Learning Workshop is open. Speakers include: Klaus Robert Müller, Jens Sjölund, @alextong.bsky.social , @janstuehmer.bsky.social, @arnauddoucet.bsky.social, @marcocuturi.bsky.social , Marta Betcke, Elena Agliari, Beatriz Seoane, Alessandro Ingrosso

One week left to apply to this. Please reach out if you have any questions.

Registration for this years CHAIR Structured Learning Workshop is open. Speakers include: Klaus Robert Müller, Jens Sjölund, @alextong.bsky.social , @janstuehmer.bsky.social, @arnauddoucet.bsky.social, @marcocuturi.bsky.social , Marta Betcke, Elena Agliari, Beatriz Seoane, Alessandro Ingrosso

Excited to present our poster on Boltzmann priors for Implicit Transfer Operators tomorrow at @iclr-conf.bsky.social! See you tomorrow at poster 13, 10-12:30.