Iñigo Iribarren

Looking forward to starting my independent research journey at
@cicbiomagune.bsky.social. we are going to develope new applications of #metallacages and #supramolecular #assemblies in biological systems! Exciting times are coming! Check back soon for PhD openings!

Introduction: Weak Interactions in Chemistry and Biology CONTENT TYPES

Here it is. Finally. Our academic grandfather, father, daughter introduction for the « Weak Interactions in Chemistry and Biology » thematic issue in Chemical Reviews. We hope you enjoy the insightful contributions by leaders in the field as much as we did!! pubs.acs.org/doi/10.1021/...

Your car has just been crushed by hagfish: Frequently Asked Questions Wait, what? Earlier today, Oregon State Police reported that a truck carrying a shipment of live hagfish overturned, spilling its slimy cargo all over the highway and damaging at least one vehicle.…

Happy world hagfish day, nerds!

Your car has just been crushed by hagfish: Frequently Asked Questions – Southern Fried Science

also please don't torture yourself watching 'el hormiguero'

Basque country for Thomas - Google My Maps Basque country for Thomas

Nice places indeed

not sure how much time you will have but, in case you want more suggestions, I created a map for a friend 🤓

www.google.com/maps/d/u/1/e...

I guess I am stuck with MOFs for a while now then 😇

The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Chemistry to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.”

Proud of this new preprint on ML-assisted Computational Workflow to the Robust Modeling of Supramolecular Metallacages in Solution | ChemRxiv - doi.org/10.26434/che...

I have some pending playtime with this one after holidays 🤓

New Master student Sophia Ling starting her project on FAPi radiohybrid compounds for theranostics! 🤗❤️

Great to receive the visit of Prof Maria Contel @contellab.bsky.social and learning on her advancements on antibody/metallodrug conjugates for cancer treatment!!! We look forward to having you back next year 🤗

First of many from now on 😜

Great work guys

Very proud of this one, first as a corresponding author and with the best people, thank you @gmalcantar.bsky.social for involving me and pushing this forward 🥳🥳 and Nina for your great work! And of course Angela for your continued support @medbioinorgchem.bsky.social 🥰

Gold metallacages: Design principles and applications Metallacages (MCgs) are three-dimensional (3D)-supramolecular coordination complexes (SCCs) obtained by the self-assembly of metal ions with donor lig…

Go check out many beautiful metallacages in this review by the @medbioinorgchem.bsky.social group!

👇👇👇

www.sciencedirect.com/science/arti...

Great week we spent!

It a been a success our Student-led Symposium Metals in Medicine!! 🤗🥂 thank you to all the invited speakers @atenasolea.bsky.social @boekhovenlab.bsky.social @apoethig.bsky.social Celia Bonnet and Stefano Leoni! Special plause to Marike Drexler who took care of all the organizational details 😉💕

I enjoyed it a lot, presenting in that beautiful room is great

Science has been scienced,
Presentations have been presented &
Friends have been friended.

Back home now and waiting for the next one 😎

Check the @medbioinorgchem.bsky.social go see the rest of us

Super interesting keynote lecture by @boekhovenlab.bsky.social about self-assembly systems at the "Metal compounds for biomedical applications" student symposium organized by our group @medbioinorgchem.bsky.social

a man and a woman are dancing in a room with their hands in the air . ALT: a man and a woman are dancing in a room with their hands in the air .

wohooo congrats!!!

European Journal of Organic Chemistry: Editorial Board Click or tap to learn more.

I am thrilled to share that I have officially joined the International Editorial Advisory Board of the EurJOC!

Thank you to the Editorial Office and @chemistryeurope.bsky.social for the opportunity.

#OrganicChemistry #EditorialBoard

chemistry-europe.onlinelibrary.wiley.com/hub/journal/...

👇🏻👇🏻👇🏻

The thematic issue “Adaptive experimentation and optimization in organic chemistry” edited by Philippe Schwaller @pschwllr.bsky.social and Artur M. Schweidtmann is complete ✅.

Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y

💎🔓 #BJOC

Any science project

🚀 Join Us!
We have an exciting opportunity to join our research group!

This fully funded PhD position is part of the IPCat training programme.

Feel free to reach out if you have any questions or need more information.

👉 Apply now: www.findaphd.com/phds/project...

#PhD #compchem

Understanding Conformation Importance in Data-Driven Property Prediction Models The prediction of molecular properties is essential in chemoinformatics and has many applications in drug discovery and materials design. Molecular representations play a key role in the prediction models to achieve high prediction accuracy. Nevertheless, appropriate molecular descriptors, including the utilization of conformational information, have been unclear due to a lack of systematic analysis of property prediction models and control. This study investigates the influence of using multiple conformers in machine learning-based property prediction, comparing two- and three-dimensional descriptors using three independent data sets: a large-scale quantum mechanical property, a medium-scale melting point, and small-scale enantioselective chemical reaction data sets. One unique aspect of this study is creating these carefully controlled data sets for models’ performance evaluation in conformational diversity and the target property’s dependence on conformation. Our findings show that using all available conformers as simple data augmentation consistently achieves high prediction accuracy among aggregation approaches, followed by mean aggregation. Furthermore, Uni-Mol, an end-to-end prediction model utilizing atomic coordinates and elements, combined with the ground-truth conformation, significantly outperformed traditional 2D and 3D descriptors and predicted conformational-sensitive properties with high accuracy. Although the prediction accuracy of the Uni-Mol model significantly decreased using the wrong conformers, it still outperformed two-dimensional extended connectivity fingerprints, which showed higher prediction accuracy than most of the tested 3D descriptors.

Hamakawa et al. reveal that combining multiple conformers with advanced machine learning boosts molecular property predictions, achieving R² ≈ 0.933 on conformation-sensitive tasks. Uni-Mol excels with correct 3D data, clarifying when 3D truly matters. pubs.acs.org/doi/full/10....

I don't know if companies will be missing but I definitely will 🤣

I honestly cannot believe that one of the most important conferences in theoretical chemistry is having this issue...

See you another time I guess 🤷‍♂️

everyone thought I was crazy for having 4 backups of my thesis... but I fear exactly that would have happened 🫥