Rocío Mercado Oropeza
@rociomer.bsky.social
Assistant professor in Data Science and AI at Chalmers University of Technology | SciLifeLab Group Leader | PI for AI lab for Molecular Engineering (AIME) | ailab.bio | rociomer.github.io
PhD position in Heidelberg: generating amorphous molecular thin films with diffusion models rather than waiting for MD to equilibrate them — free energies from the same model. With U. Köthe. 3 years, funded. Physics degree required. tristanbereau.com/positions/ge...
Generative machine learning for molecular thin films – Tristan Bereau
tristanbereau.com
The application for the AAAS Science & Technology Policy Fellowship, which places scientists & engineers into roles in Congress and in the Executive Branch, opened today. This program is essential for building technical policy capacity in the US. If interested, apply: fellowshipapp.aaas.org/app/main
STPF Application - AAAS
fellowshipapp.aaas.org
Run Openfold3 on my laptop machine #openfold3 #co-folding #informatics Recently several co-folding AI are available, for example AF3, Chai-1, protenix and openfold. This area is hot and growing day by day. Co-Folding AI has potential for taking SBDD approach without determining the target…
Run Openfold3 on my laptop machine #openfold3 #co-folding #informatics
Recently several co-folding AI are available, for example AF3, Chai-1, protenix and openfold. This area is hot and growing day by day. Co-Folding AI has potential for taking SBDD approach without determining the target protein-ligand structure. As most of readers know that there are still limitation of using co-folding AI for SBDD but really useful I think. I have an interest in openfold because openfold disclose code and has good open scientific community.
iwatobipen.wordpress.com
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...
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...
chalmers.ungapped.io
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...
I will be at ChemAI NYC next week! Really looking forward to it, both to present what our team has been up to and to meet everyone else there. If anybody wants to meet up while I'm New York please reach out 🗽 wp.nyu.edu/sccpc/chemai/
Come join the new Novo Nordisk Foundation Center for Protein Design as a group leader Cool science in a great scientific environment in wonderful and very family friendly Copenhagen There are two positions that can either be at TT assistant or associate prof level employment.ku.dk/tenure-track...
Tenure-track Assistant Professor or Associate Professor of De novo Protein Design
The Novo Nordisk Foundation Center for Protein Design at the University of Copenhagen seeks to appoint two new group leaders in de novo protein design from 1 February 2027 or as soon as possible thereafter. These positions will be at the Assistant or Associate Professor level and associated with the Department of Biology (Faculty of Science) or the Department of Drug Design and Pharmacology (Faculty of Health and Medical Sciences).
employment.ku.dk
Our paper describing curation of bioactivity data for drugs and their associated metabolites is now published in Molecular Pharmaceutics. We were surprised to see that 26% of metabolites had either increased or retained activity compared to their parent drugs. Paper: pubs.acs.org/doi/10.1021/...
Kicking off #ML2MD2026 with introductory remarks from Chao and Håkan sharing about the WISE program! 🥳
Amazing postdoc in my team Phil Harrison just preprinted on @chemrxiv.org his extensive review on biologically-conditioned molecular generative models, where we also provide perspective on where gaps are in the field and the challenges spanning biochem domains #chemsky chemrxiv.org/doi/10.26434...
Biologically-driven generative chemistry: using biological data to guide de novo drug design | ChemRxiv
Drug discovery is a dauntingly difficult process due to the enormous space of possible molecules and the complexity of biological systems. Traditional in silico drug design methods have focused primarily on optimising chemical properties, often ...
chemrxiv.org
I very often hear from colleagues the argument that AI compute energy in Québec and Canada is almost free and clean so we don't need to worry about consumption. This is flawed in multiple ways but this report about the fed government plans to feed data centres with gas makes it crystal clear.
Mary Stuart (she/her)@marylouisestuart.bsky.social · 2mo agoWhat's driving Canada's AI data centre boom? Internal gov docs show that it's the opportunity to "provide markets to Canadian energy" What energy is supplying these projects? Gas of course! Read @geoffdembicki.bsky.social and @jenstden.bsky.social 's piece below: www.desmog.com/2026/06/11/m...
🚨I will be recruiting 2 PhD students to start this fall. You can apply for this position as of the 1st of July www.su.se/english/divi...
🚨 New Paper Alert 🚨 Check out this new paper from the Coley group. Congratulations to co-first authors Suong Tran and Jihye Roh! pubs.rsc.org/en/Content/A... #chemistry #chemsky #datachem #computerscience #nsf
Quantifying the Failure Modes of Current One-step Retrosynthesis Models
Computer-aided synthesis planning (CASP) automates retrosynthetic analysis, generally by recursively applying one-step retrosynthesis models within multistep search algorithms to simplify a target mol...
pubs.rsc.org
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
🚀 Sponsorship opportunities still available 📍 Lyon, France | 14–16 October 2026 Registration opening soon. Stay tuned for further announcements! #CGML2026 #MachineLearning #MolecularModeling #CoarseGrained #DrugDiscovery #Formulations #MaterialsScience
My collaborator @ospjuth.bsky.social is recruiting a postdoc in cell biology to work on CRISPR perturbation and high-content imaging as part of our TIMED NEST project. Amazing team, please share! For information on how to apply, see the ad below: www.uu.se/en/about-uu/... #chemsky #chemjobs
Postdoc in Cell Biology – CRISPR Perturbation and High-Content Imaging - Uppsala University
Postdoc in Cell Biology – CRISPR Perturbation and High-Content Imaging, Department of Pharmaceutical Biosciences, Uppsala University
uu.se
MSCA Postdoctoral Fellowships are open. If you’re thinking of applying and your work fits catalysis / computational chemistry / QM-ML, feel free to get in touch for an informal chat. marie-sklodowska-curie-actions.ec.europa.eu/whats-new/ne... #MSCA #postdoc #compchem #catalysis #ML
Only a week left to apply!!! Registration closes June 1st for the 2nd Machine Learning for Materials and Molecular Discoveries (ML2MD) Symposium at Uppsala University 🇸🇪 June 17-19. #chemsky Note the updated speaker list. So excited for this event at the interface of AI and materials discovery! ⚛️
Rocío Mercado Oropeza@rociomer.bsky.social · 4mo agoDon't forget to register for #ML2MD2026! Hope to see you in Uppsala in June for this exciting symposium at the interface of ML and materials discovery. ☀️🧪💻 #chemsky chalmers.ungapped.io/Events/6bdec...
🎉 7 new ELLIS Units join our network Units Franconia 🇩🇪, Grenoble 🇫🇷, and NRW 🇩🇪 strengthen existing hubs; Units Slovenia 🇸🇮and Sweden 🇸🇪 add new countries; Units Czechia 🇨🇿& Denmark 🇩🇰 expand from city to national Units. Learn more: https://bit.ly/4nN3vcD
I gave a seminar two weeks ago for the AI4b.io webinar series, in case you missed it and want to learn a bit more about some of my team's recent work on AI for molecules, you can now check out the recording! 🎬🧑🔬 Event page (recording/Vimeo link at bottom): www.ai4b.io/news-and-eve...
AI4b.io Webinar | Rocío Mercado Oropeza
Rocío Mercado Oropeza | Assistant Professor at Chalmers University of Technology Abstract: Generative and predictive machine learning models are reshaping how we explore chemical compound space,…
ai4b.io
This preprint on hallucinated citations suggests a greater problem on SSRN (reaching 1.9% of total by August 2025) than arXiv, bioRxiv, or PMC (variously 0.2-0.4%). Intriguing if methods hold up; study restricts itself to looking for references with non-existent titles. arxiv.org/abs/2605.07723
LLM hallucinations in the wild: Large-scale evidence from non-existent citations
Large language models (LLMs) are known to generate plausible but false information across a wide range of contexts, yet the real-world magnitude and consequences of this hallucination problem remain p...
arxiv.org
Amazing postdoc in my team, @rbeckmann.bsky.social , has now pre-printed his work on ML+MD for surfactant property prediction! 💻🧪 #chemsky Work generously supported via the Intel-Merck Joint Academic Research Center (AWASES). Read on for details: chemrxiv.org/doi/full/10....
A unified experimental-simulation dataset and surrogate models for surfactant property prediction | ChemRxiv
Surfactants are structurally diverse molecules whose interfacial properties are central to a wide range of industrial and scientific applications, yet their systematic evaluation remains challenging due to the cost of both wet-lab experiments and ...
chemrxiv.org
First PROTAC gains FDA approval, bolstering targeted protein degradation and induced proximity ambitions www.nature.com/articles/d41...
First PROTAC gains FDA approval, bolstering targeted protein degradation and induced proximity ambitions
Discover the world’s best science and medicine | Nature.com
nature.com
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...
How much of the scientific literature is generated by AI? www.nature.com/articles/d41...
How much of the scientific literature is generated by AI?
Tools for reliably estimating what artificial intelligence is being used for are still lacking.
nature.com
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.
Dr. Brian Trippe (Stanford) --- Calibration methods for generative models with application to pro...
YouTube video by Chalmers AI4Science
youtube.com
Simon Olsson@smnlssn.bsky.social · 4mo agoWe 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!
Thrilled to announced that PLaTITO was accepted as a poster for ICML! Congrats to lead @panosantoniadis.bsky.social and to collaborators Beatrice and @olewinther.bsky.social. An updated version of the pre-print with more results will be posted soon, until then: panosantoniadis.github.io/platito/
PLaTITO: Protein Language Model Embeddings Improve Generalization of Implicit Transfer Operators
PLaTITO incorporates protein language model embeddings into generative molecular dynamics, achieving state-of-the-art equilibrium sampling on out-of-distribution proteins including fast-folding protei...
panosantoniadis.github.io
Simon Olsson@smnlssn.bsky.social · 6mo agoNew pre-print from the lab on scaling transferable implicit transfer operators to protein dynamics. Collaboration with @olewinther.bsky.social lead by @panosantoniadis.bsky.social.
Don't forget to register for #ML2MD2026! Hope to see you in Uppsala in June for this exciting symposium at the interface of ML and materials discovery. ☀️🧪💻 #chemsky chalmers.ungapped.io/Events/6bdec...
2026 Machine Learning for Materials and Molecular Discoveries Symposium
About the Event Join us for the 2026 symposium on Machine Learning for Materials and Molecular Discoveries (ML2MD). At this symposium, we seek to highlight some of the key research developments at the...
chalmers.ungapped.io
Rocío Mercado Oropeza@rociomer.bsky.social · 5mo agoRegistration 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
