Rocío Mercado Oropeza
@rociomer.bsky.social
Assistant professor in Data Science and AI at Chalmers University of Technology | PI: AI lab for Molecular Engineering (AIME) | ailab.bio | rociomer.github.io
Reposted by Rocío Mercado Oropeza
I can’t believe this monumental paper has finally been published! Congrats to all the very many brilliant researchers involved, including @molecularxtal.bsky.social and @jrkermode.co.uk 😃 What an exciting step in computational chemistry this represents!
pubs.aip.org/aip/jcp/arti...
pubs.aip.org/aip/jcp/arti...
A foundation model for atomistic materials chemistry
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the worl
pubs.aip.org
November 14, 2025 at 9:31 AM
I can’t believe this monumental paper has finally been published! Congrats to all the very many brilliant researchers involved, including @molecularxtal.bsky.social and @jrkermode.co.uk 😃 What an exciting step in computational chemistry this represents!
pubs.aip.org/aip/jcp/arti...
pubs.aip.org/aip/jcp/arti...
Excited to welcome today @micheleceriotti.bsky.social for the Chalmers AI4Science Seminar at 15:00 Swedish time! In-person seminar in EDIT Analysen at Chalmers, followed by fika. ☕ For remote joining via Zoom, see:
psolsson.github.io/AI4ScienceSe...
with @smnlssn.bsky.social
psolsson.github.io/AI4ScienceSe...
with @smnlssn.bsky.social
November 13, 2025 at 7:43 AM
Excited to welcome today @micheleceriotti.bsky.social for the Chalmers AI4Science Seminar at 15:00 Swedish time! In-person seminar in EDIT Analysen at Chalmers, followed by fika. ☕ For remote joining via Zoom, see:
psolsson.github.io/AI4ScienceSe...
with @smnlssn.bsky.social
psolsson.github.io/AI4ScienceSe...
with @smnlssn.bsky.social
Reposted by Rocío Mercado Oropeza
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...
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/
www.eventbrite.com
November 13, 2025 at 6:49 AM
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...
Only 500 tickets available which usually are gone fast!!
Register now: www.eventbrite.com/e/ellis-mach...
Our newest PhD students presenting and discussing at the DDLS Annual Meeting poster session earlier this evening!
November 12, 2025 at 10:24 PM
Our newest PhD students presenting and discussing at the DDLS Annual Meeting poster session earlier this evening!
Reposted by Rocío Mercado Oropeza
💦 in our latest research (with @chemashlee.bsky.social), we framed an optimization problem (a linear program) for designing bespoke mixtures of metal-organic frameworks (MOFs) for robust, passive atmospheric water harvesting.
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Optimizing Mixtures of Metal–Organic Frameworks for Robust and Bespoke Passive Atmospheric Water Harvesting
Atmospheric water harvesting (AWH) is a method to obtain clean water in remote or underdeveloped regions including, but not limited to, those with an arid or desert climate. For passive (i.e., relying...
pubs.acs.org
November 12, 2025 at 6:13 PM
💦 in our latest research (with @chemashlee.bsky.social), we framed an optimization problem (a linear program) for designing bespoke mixtures of metal-organic frameworks (MOFs) for robust, passive atmospheric water harvesting.
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Reposted by Rocío Mercado Oropeza
The annual conference of the SciLifeLab & Wallenberg National Program for Data-Driven Life Science is now live on YouTube! 🧪🖥️
Follow along here ↓
www.youtube.com/live/6J_xKCt...
The event will highlight DDLS research and activities, and new technologies and services available to researchers
Follow along here ↓
www.youtube.com/live/6J_xKCt...
The event will highlight DDLS research and activities, and new technologies and services available to researchers
DDLS Annual Conference, November 12
YouTube video by SciLifeLab Talks & Training
www.youtube.com
November 12, 2025 at 11:43 AM
The annual conference of the SciLifeLab & Wallenberg National Program for Data-Driven Life Science is now live on YouTube! 🧪🖥️
Follow along here ↓
www.youtube.com/live/6J_xKCt...
The event will highlight DDLS research and activities, and new technologies and services available to researchers
Follow along here ↓
www.youtube.com/live/6J_xKCt...
The event will highlight DDLS research and activities, and new technologies and services available to researchers
Had an exciting day kicking off our WASP/DDLS NEST project in AI for live-cell imaging & drug design in Uppsala! 🇸🇪
To learn more about our project, see: wasp-sweden.org/nest-project...
With @ospjuth.bsky.social
To learn more about our project, see: wasp-sweden.org/nest-project...
With @ospjuth.bsky.social
November 12, 2025 at 2:16 AM
Had an exciting day kicking off our WASP/DDLS NEST project in AI for live-cell imaging & drug design in Uppsala! 🇸🇪
To learn more about our project, see: wasp-sweden.org/nest-project...
With @ospjuth.bsky.social
To learn more about our project, see: wasp-sweden.org/nest-project...
With @ospjuth.bsky.social
Our work exploring co-folding methods for PROTAC ternary structure prediction is now accepted in @digital-discovery.rsc.org!
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
November 10, 2025 at 10:23 AM
Our work exploring co-folding methods for PROTAC ternary structure prediction is now accepted in @digital-discovery.rsc.org!
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
Reposted by Rocío Mercado Oropeza
🎉 ICML 2026 Call for Papers (& Position Papers) is here! 🎉
📅 Key Dates
Abstract deadline: Jan 23, 2026 AOE
Paper deadline: Jan 28, 2026 AOE
A few key changes this year:
- Attendance for authors of accepted papers is optional
- Originally submitted version of accepted papers will be made public
...
📅 Key Dates
Abstract deadline: Jan 23, 2026 AOE
Paper deadline: Jan 28, 2026 AOE
A few key changes this year:
- Attendance for authors of accepted papers is optional
- Originally submitted version of accepted papers will be made public
...
November 7, 2025 at 2:42 PM
🎉 ICML 2026 Call for Papers (& Position Papers) is here! 🎉
📅 Key Dates
Abstract deadline: Jan 23, 2026 AOE
Paper deadline: Jan 28, 2026 AOE
A few key changes this year:
- Attendance for authors of accepted papers is optional
- Originally submitted version of accepted papers will be made public
...
📅 Key Dates
Abstract deadline: Jan 23, 2026 AOE
Paper deadline: Jan 28, 2026 AOE
A few key changes this year:
- Attendance for authors of accepted papers is optional
- Originally submitted version of accepted papers will be made public
...
Our work with AstraZeneca on developing multi-task graph neural network models for cell permeability predictions is finally out in ACS Omega! #chemsky
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
November 6, 2025 at 12:03 PM
Our work with AstraZeneca on developing multi-task graph neural network models for cell permeability predictions is finally out in ACS Omega! #chemsky
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Reposted by Rocío Mercado Oropeza
We are recruiting a PhD student at Chalmers University of Technology, Gothenburg, Sweden.
The project explores Bayesian Experimental Design for real-time, risk-aware trajectory planning in autonomous driving, combining Bayesian inference and optimal control
Apply by November 30
tinyurl.com/4mr6u79y
The project explores Bayesian Experimental Design for real-time, risk-aware trajectory planning in autonomous driving, combining Bayesian inference and optimal control
Apply by November 30
tinyurl.com/4mr6u79y
Vacancies
www.chalmers.se
November 4, 2025 at 2:01 PM
We are recruiting a PhD student at Chalmers University of Technology, Gothenburg, Sweden.
The project explores Bayesian Experimental Design for real-time, risk-aware trajectory planning in autonomous driving, combining Bayesian inference and optimal control
Apply by November 30
tinyurl.com/4mr6u79y
The project explores Bayesian Experimental Design for real-time, risk-aware trajectory planning in autonomous driving, combining Bayesian inference and optimal control
Apply by November 30
tinyurl.com/4mr6u79y
Reposted by Rocío Mercado Oropeza
C-CAS is now accepting applications for the 2026 Summer Undergraduate Research Fellowship (SURF) Program.
More details here: ccas.nd.edu/outreach/sur...
#chemistry #computerscience #chemsky #summerresearch #REU #undergraduateresearch
More details here: ccas.nd.edu/outreach/sur...
#chemistry #computerscience #chemsky #summerresearch #REU #undergraduateresearch
November 3, 2025 at 8:32 PM
C-CAS is now accepting applications for the 2026 Summer Undergraduate Research Fellowship (SURF) Program.
More details here: ccas.nd.edu/outreach/sur...
#chemistry #computerscience #chemsky #summerresearch #REU #undergraduateresearch
More details here: ccas.nd.edu/outreach/sur...
#chemistry #computerscience #chemsky #summerresearch #REU #undergraduateresearch
Reposted by Rocío Mercado Oropeza
My collaborator and colleague Richard Johansson is looking for a post-doc in NLP in Gothenburg, Sweden:
In particular applicants with a background in interpretability, evaluation, or computational social science.
You can find more details on the application page:
lnkd.in/dHHNp5F9
In particular applicants with a background in interpretability, evaluation, or computational social science.
You can find more details on the application page:
lnkd.in/dHHNp5F9
LinkedIn
This link will take you to a page that’s not on LinkedIn
lnkd.in
November 2, 2025 at 8:26 AM
My collaborator and colleague Richard Johansson is looking for a post-doc in NLP in Gothenburg, Sweden:
In particular applicants with a background in interpretability, evaluation, or computational social science.
You can find more details on the application page:
lnkd.in/dHHNp5F9
In particular applicants with a background in interpretability, evaluation, or computational social science.
You can find more details on the application page:
lnkd.in/dHHNp5F9
Excited to share our recent paper, ”Compressing Biology,” to be presented at the Imageomics workshop at NeurIPS 2025. 🔬💻 Work led by my amazing PhD student Télio Cropsal. #cellpainting #stablediffusion #imageomics
arxiv.org/abs/2510.19887
arxiv.org/abs/2510.19887
Compressing Biology: Evaluating the Stable Diffusion VAE for Phenotypic Drug Discovery
High-throughput phenotypic screens generate vast microscopy image datasets that push the limits of generative models due to their large dimensionality. Despite the growing popularity of general-purpos...
arxiv.org
October 30, 2025 at 4:22 PM
Excited to share our recent paper, ”Compressing Biology,” to be presented at the Imageomics workshop at NeurIPS 2025. 🔬💻 Work led by my amazing PhD student Télio Cropsal. #cellpainting #stablediffusion #imageomics
arxiv.org/abs/2510.19887
arxiv.org/abs/2510.19887
Second (and final) day of the Structured Learning workshop @ Chalmers.
Morning talks by:
@alextong.bsky.social
Alessandro Ingrosso
Jens Sjölund
@mbetcke.bsky.social
Morning talks by:
@alextong.bsky.social
Alessandro Ingrosso
Jens Sjölund
@mbetcke.bsky.social
October 29, 2025 at 8:58 PM
Second (and final) day of the Structured Learning workshop @ Chalmers.
Morning talks by:
@alextong.bsky.social
Alessandro Ingrosso
Jens Sjölund
@mbetcke.bsky.social
Morning talks by:
@alextong.bsky.social
Alessandro Ingrosso
Jens Sjölund
@mbetcke.bsky.social
Great first day of the 3rd annual CHAIR Structured Learning Workshop @ Chalmers! 🥳
Event page & agenda: ui.ungpd.com/Events/60bfc...
1st day featuring:
@betapata.bsky.social
@janstuehmer.bsky.social
@arnauddoucet.bsky.social
@frejohk.bsky.social
Event page & agenda: ui.ungpd.com/Events/60bfc...
1st day featuring:
@betapata.bsky.social
@janstuehmer.bsky.social
@arnauddoucet.bsky.social
@frejohk.bsky.social
October 28, 2025 at 10:47 PM
Great first day of the 3rd annual CHAIR Structured Learning Workshop @ Chalmers! 🥳
Event page & agenda: ui.ungpd.com/Events/60bfc...
1st day featuring:
@betapata.bsky.social
@janstuehmer.bsky.social
@arnauddoucet.bsky.social
@frejohk.bsky.social
Event page & agenda: ui.ungpd.com/Events/60bfc...
1st day featuring:
@betapata.bsky.social
@janstuehmer.bsky.social
@arnauddoucet.bsky.social
@frejohk.bsky.social
Reposted by Rocío Mercado Oropeza
Our paper on metabolite identification (MetID) data generation and trend analysis is now live and #openacess in Mol. Pharmaceutics @acs.org. In addition, we share proprietary MetID schemes for 120 compounds on #Zenodo.
Link: pubs.acs.org/doi/10.1021/...
Stay tuned for Part II!
#dmpk #openscience
Link: pubs.acs.org/doi/10.1021/...
Stay tuned for Part II!
#dmpk #openscience
Metabolite Identification Data in Drug Discovery, Part 1: Data Generation and Trend Analysis
In drug discovery, metabolite identification data are used to identify metabolic soft spots in research molecules to facilitate reduced metabolism in subsequently designed compounds. In addition, know...
pubs.acs.org
October 16, 2025 at 5:19 PM
Our paper on metabolite identification (MetID) data generation and trend analysis is now live and #openacess in Mol. Pharmaceutics @acs.org. In addition, we share proprietary MetID schemes for 120 compounds on #Zenodo.
Link: pubs.acs.org/doi/10.1021/...
Stay tuned for Part II!
#dmpk #openscience
Link: pubs.acs.org/doi/10.1021/...
Stay tuned for Part II!
#dmpk #openscience
Travel grant applications now open for #AI4Mat @ #NeurIPS2025. We will award grants based on contributions to the workshop, professional growth opportunity, and individual need. Please fill in the application form by Nov 7th to be considered. 💸💰✈️
sites.google.com/view/ai4mat/...
sites.google.com/view/ai4mat/...
AI4Mat-NeurIPS 2025
About the Workshop
sites.google.com
October 16, 2025 at 3:02 PM
Travel grant applications now open for #AI4Mat @ #NeurIPS2025. We will award grants based on contributions to the workshop, professional growth opportunity, and individual need. Please fill in the application form by Nov 7th to be considered. 💸💰✈️
sites.google.com/view/ai4mat/...
sites.google.com/view/ai4mat/...
Reposted by Rocío Mercado Oropeza
my PhD student G. Fabusola trained and tested machine learning algorithms to parse the response pattern of a conductive-MOF sensor array from K. Mirica's group!
👃 the electronic nose could detect and differentiate toxic gases and H₂S/SO₂ mixtures at ppm-levels.
pubs.acs.org/doi/10.1021/...
👃 the electronic nose could detect and differentiate toxic gases and H₂S/SO₂ mixtures at ppm-levels.
pubs.acs.org/doi/10.1021/...
October 13, 2025 at 4:37 PM
my PhD student G. Fabusola trained and tested machine learning algorithms to parse the response pattern of a conductive-MOF sensor array from K. Mirica's group!
👃 the electronic nose could detect and differentiate toxic gases and H₂S/SO₂ mixtures at ppm-levels.
pubs.acs.org/doi/10.1021/...
👃 the electronic nose could detect and differentiate toxic gases and H₂S/SO₂ mixtures at ppm-levels.
pubs.acs.org/doi/10.1021/...
Reposted by Rocío Mercado Oropeza
When is it beneficial to add LLM annotations in addition to expert annotations? And how can you de-bias the LLM annotations? Great work by our PhD student Nicolas and team, to be presented at EMNLP in November!
Video: www.youtube.com/watch?v=h8jo...
Pre-print: arxiv.org/abs/2506.09627
Video: www.youtube.com/watch?v=h8jo...
Pre-print: arxiv.org/abs/2506.09627
Benchmarking Debiasing Methods for LLM-based Parameter Estimates - de Pieuchon et al. (2025)
YouTube video by AI and Global Development Lab
www.youtube.com
October 13, 2025 at 11:52 AM
When is it beneficial to add LLM annotations in addition to expert annotations? And how can you de-bias the LLM annotations? Great work by our PhD student Nicolas and team, to be presented at EMNLP in November!
Video: www.youtube.com/watch?v=h8jo...
Pre-print: arxiv.org/abs/2506.09627
Video: www.youtube.com/watch?v=h8jo...
Pre-print: arxiv.org/abs/2506.09627
Reposted by Rocío Mercado Oropeza
New pre-print from the lab -- Marginal Girsanov Reweighting: Stable Variance Reduction via Neural Ratio Estimation. We introduce Marginal Girsanov Reweighting (MGR), a way to get more stable Girsanov weights for long time horizons and large systems.
October 3, 2025 at 10:11 AM
New pre-print from the lab -- Marginal Girsanov Reweighting: Stable Variance Reduction via Neural Ratio Estimation. We introduce Marginal Girsanov Reweighting (MGR), a way to get more stable Girsanov weights for long time horizons and large systems.
Amazing work!!! Check it out!
New preprint out!
We present "Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics,"
We present "Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics,"
October 10, 2025 at 1:55 PM
Amazing work!!! Check it out!
Reposted by Rocío Mercado Oropeza
Developing new materials could give us much more efficient #solarcell materials than at present. An important step towards understanding and handling halide perovskites has now been taken #Research supported by Knut and Alice Wallenberg Foundation @juliawiktor.bsky.social
tinyurl.com/npphad4x
tinyurl.com/npphad4x
Piecing together the puzzle of future solar cell materials
Global electricity use is increasing rapidly and must be addressed sustainably. Developing new materials could give us much more efficient solar cell materials…
tinyurl.com
September 26, 2025 at 7:32 AM
Developing new materials could give us much more efficient #solarcell materials than at present. An important step towards understanding and handling halide perovskites has now been taken #Research supported by Knut and Alice Wallenberg Foundation @juliawiktor.bsky.social
tinyurl.com/npphad4x
tinyurl.com/npphad4x
Reposted by Rocío Mercado Oropeza
Want to join the BioEmu team at MSR AI for Science? We have multiple intern (jobs.careers.microsoft.com/global/en/jo...) and one fixed-term postdoc (jobs.careers.microsoft.com/global/en/jo... positions available! Please share with potential candidates :)
September 24, 2025 at 1:36 PM
Want to join the BioEmu team at MSR AI for Science? We have multiple intern (jobs.careers.microsoft.com/global/en/jo...) and one fixed-term postdoc (jobs.careers.microsoft.com/global/en/jo... positions available! Please share with potential candidates :)
Reposted by Rocío Mercado Oropeza
It's happening again!!!
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/
September 23, 2025 at 6:12 AM
It's happening again!!!
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/
ML4Molecules workshop 2025.
within the #ELLIS Unconference, preceding #EurIPS.
More infos: moleculediscovery.github.io/workshop2025/