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Reposted by Ross Irwin

Rocío Mercado Oropeza @rociomer.bsky.social · 15/03/2026

Registration is NOW OPEN for the 2026 Machine Learning for Materials and Molecular Discoveries (ML2MD) Symposium in Uppsala 🇸🇪 to be June 17-19 (right before midsummer 🌼), which I'm co-organizing w/ Chao Zhang! Come join us for 3 exciting days exploring the interface of ML and materials! #ML2MD2026

Banner of speakers for the ML2MD symposium.

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Simon Olsson @smnlssn.bsky.social · 22/09/2025

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.

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Rocío Mercado Oropeza @rociomer.bsky.social · 28/05/2025

P.S. We're opening 2 PhD positions very soon! If you're into AI for molecules and thinking about a PhD in drug and/or materials design, stay tuned @ ailab.bio 👀

ailab.bio

AIME

Machine Learning ∩ Chemistry ∩ Life Sciences

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Reposted by Ross Irwin

Rocío Mercado Oropeza @rociomer.bsky.social · 28/05/2025

Had a great team workshop yesterday at Chalmers. A full day of getting to know each other better, discussing research, and brainstorming. I'm really proud of the team, the passion and supportive energy they bring, and the environment we've built together over the last couple years!

Most of our extended team (including co-supervised students) posing in front of the propeller at Chalmers after the rain stopped.

Richard drawing on the board while the team listens and gives feedback.

Yossra giving her project pitch while the team listens.

The extended team + our guest Dr. Filip Miljković on the stairs in the physics building at Chalmers.

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Ross Irwin @rossirwin.bsky.social · 02/05/2025

I’ll be at AISTATS presenting our work on designing efficient and scalable equivariant models for 3D molecular generation. You can find me at poster session 2, no 132. Also very happy to meet up during the conference!

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Rocío Mercado Oropeza @rociomer.bsky.social · 24/04/2025

Join us in Gothenburg for the 3rd CHAIR Structured Learning Workshop! Very exciting line-up of speakers and we expect lots of engaging discussions, too. Attendance is free but you need to apply as we have limited slots.

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Juan Viguera Diez @viguera10.bsky.social · 24/04/2025

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.

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Reposted by Ross Irwin

Simon Olsson @smnlssn.bsky.social · 16/04/2025

Check out cool new work from our group in collaboration with Pfizer and AstraZeneca, lead by Julian Cremer and Ross Irwin on FLOWR, a flow-based ligand generation approach, and highly sanitized benchmark dataset, SPINDR, for the SBDD community!

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Rocío Mercado Oropeza @rociomer.bsky.social · 15/04/2025

Check out RetroSynFormer, a Decision Transformer model for multi-step retrosynthesis planning. Developed with an industrial PhD student in my team, Emma Granqvist, and her AstraZeneca co-supervisor Samuel Genheden, RetroSynFormer reframes retrosynthesis as a sequence modeling task. (1/2)

Overview of the RetroSynFormer architecture.

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Rocío Mercado Oropeza @rociomer.bsky.social · 07/04/2025

Industry PhD opportunity: together with AstraZeneca, we’re recruiting an industial PhD student in data-driven life sciences to join us here in Gothenburg, SE! Deadline to apply April 24. More info in ad: www.scilifelab.se/career/indus...

scilifelab.se

Industrial PhD student in Data-Driven Life Sciences

Industrial PhD student in Data-Driven Life Sciences Are you passionate about applying computational approaches to solve problems within chemistry and biology? We are now looking for an Industrial PhD ...

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Simon Olsson @smnlssn.bsky.social · 24/01/2025

The Chalmers AI4Science speakers for the spring term have just been announced please check the homepage for all the details: psolsson.github.io/AI4ScienceSe...

psolsson.github.io

AI and Machine Learning in the Natural Sciences | AI4ScienceSeminar

A simple, whitespace theme for academics. Based on [*folio](https://github.com/bogoli/-folio) design.

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Reposted by Ross Irwin

Simon Olsson @smnlssn.bsky.social · 22/01/2025

1/1 Papers accepted at ICLR2025 Congrats @viguera10.bsky.social and 1/1 papers accepted at AISTATS2025 congrats @rossirwin.bsky.social

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Simon Olsson @smnlssn.bsky.social · 23/12/2024

Come join us on an exciting joint PhD project on ML for protein function with @kailalab.bsky.social -- We are looking for a strong quantitative candidate with prior experience in ML. The position is based in Gothenburg and is fully funded for 5 years. www.chalmers.se/en/about-cha...

chalmers.se

Vacancies

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Reposted by Ross Irwin

Simon Olsson @smnlssn.bsky.social · 08/12/2024

Impressive work by @franknoe.bsky.social and team! A pragmatic tour-de-force combining experimental and predicted protein structures, MD simulations and experimental stability data to sample conformational ensembles of proteins. Think AlphaFold, but capturing multiple free energy minima.

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