iiinova — where your digital self keeps evolving

Reposted by Philippe Schwaller

Beilstein-Institut @beilstein-institut.bsky.social · 17/12/2025

How to better autonomize chemical research and discovery? This and further questions are answered in the thematic issue “Adaptive experimentation and optimization in organic chemistry” ed. by Philippe Schwaller @pschwllr.bsky.social and Artur M. Schweidtmann ➡️ tinyurl.com/4sczt4kh #BJOC 💎🔓

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Horizons Magazine @horizons-en.bsky.social · 28/01/2026

🖥️⚗️ Minerva, an AI developed by the team @pschwllr.bsky.social optimises chemical synthesis reactions. It soundly beats human intuition and can adapt to high-speed production.👇

horizons-mag.ch

Turbo-boosting chemistry with AI

Horizons (EN) - In brief

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Maarten Dobbelaere @maartendobbelaere.bsky.social · 06/02/2026

Excited to share a career update! This week, I started my 4-month stay in the LIAC lab with @pschwllr.bsky.social at EPFL, as part of my FWO-funded postdoc. Very much looking forward to collaborating with the team, and happy to connect with the Swiss AI for science community. #ChemSky #AI4Science

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Alexander L. Nielsen @alexanderln.bsky.social · 02/06/2025

Finally, we teamed up with @pschwllr.bsky.social @rebeccaneeser.bsky.social who prepared a random forest model that can readily applied to estimate the membrane permeability of designed cyclic peptides. Model available on GitHub: github.com/schwallergro... (8/🧵)

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Pierpaolo Morgante (He/His) @piermorgante.bsky.social · 04/06/2025

Yay for @pschwllr.bsky.social and @mlederbauer.bsky.social (and all your co-authors who aren't on BlueSky yet) 🥳 This #dataset is a prime example of #GoodData, and it ties nicely with what @clarakirkvold.bsky.social and @grynova.bsky.social were talking about a few weeks ago in their #JournalClub

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AiChemist MSCA DN @aichemist.bsky.social · 12/06/2025

Congratulation @m-iwan.bsky.social aichemist.eu/fellows with the Best Oral presentation award during 21st International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2025) qsar2025.marionegri.it Looking forward towards your publication Mateusz!

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Kjell Jorner @valencekjell.com · 26/05/2025

Last week to apply to this position in my group.

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Jablonka Lab (Lab for AI for Materials) @jablonkagroup.bsky.social · 20/05/2025

Training large language models for chemistry is bottlenecked by one critical problem: there is no unified dataset that connects all chemical domains.

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Bastian Grossenbacher-Rieck @pseudomanifold.topology.rocks · 21/05/2025

Friends from the #AcademicSky, one of our students is interested in studying the acceptance of LLM use in social media. Can you spare a couple of minutes to answer their survey? survey.unifr.ch/index.php/38... A variety of responses would mean the world to us! @unifr.bsky.social

survey.unifr.ch

AI Acceptance in Social Media

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Philippe Schwaller @pschwllr.bsky.social · 14/05/2025

We demonstrate granular and steerable synthesizability control in molecular generation, allowing to specify reaction and building block constraints while optimizing for molecules with desired properties. Super proud of Jeff Guo and Víctor Sabanza Gil leading this exciting study! #chemsky

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Jeff Guo @jeff-guo.bsky.social · 14/05/2025

Generate property-optimized small molecules with 𝘴𝘵𝘦𝘦𝘳𝘢𝘣𝘭𝘦 𝘢𝘯𝘥 𝘨𝘳𝘢𝘯𝘶𝘭𝘢𝘳 synthesizability control - allowing complete user-flexibility to impose various reaction constraints! Pre-print: arxiv.org/abs/2505.08774 Code: github.com/schwallergro... (1/4)

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Swiss Chemical Society (SCS) @swisschemistry.bsky.social · 07/05/2025

JSP program at the Bürgenstock conference 2025 promotes Scientific Leaders of the next Generation from both academia and industry! Class 2025 JSP together with the Bürgenstock president José Luis Mascareñas. #SCS_BC25 #JSPFellow2025 #scs

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AiChemist MSCA DN @aichemist.bsky.social · 02/05/2025

The final day of the AIChemist-CECAM School @cecamevents.bsky.social has started - time flies when you're having fun! @pschwllr.bsky.social recaps the work done over recent years towards developing complementary AI systems that bridge the gap between computational design and experimental reality.

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CECAM @cecamevents.bsky.social · 28/04/2025

The school "AIChemist" has just started in CECAM-HQ! After a short welcome by the organisers, Jean-Louis Reymond will start today's program with a talk on "Expanding chemical reaction space for synthesizing the GDB". ➡️ www.cecam.org/workshop-det...

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AiChemist MSCA DN @aichemist.bsky.social · 05/03/2025

What a fantastic line-up! But wait, there's more! 💫 Check out the full speaker list at www.cecam.org/workshop-det.... Registration is open until the 28th of March 📅 Don't miss out!

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AiChemist MSCA DN @aichemist.bsky.social · 28/04/2025

The AiChemist CECAM School starts with lecture of Prof. J.L. Reymond www.dcbp.unibe.ch/ueber_uns/personen/prof_dr_reymond_jean_louis/ from the Uni Bern with description of challenges to synthesise theoretically predicted compounds from GDB database. See whole program: www.cecam.org/workshop-det...

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Rebecca Neeser @rebeccaneeser.bsky.social · 24/04/2025

Hello from Singapore 🇸🇬! Thrilled to be at #ICLR2025 presenting our work on fragment-based drug discovery 🧩. We go beyond virtual screening with a generative, structure-aware approach. 📃 openreview.net/forum?id=bZW...  🔗 github.com/rneeser/Late... A thread 🧵👇

openreview.net

Flow-Based Fragment Identification via Contrastive Learning of...

Fragment-based drug design is a promising strategy leveraging the binding of individual fragments, potentially yielding ligands with multiple key interactions, surpassing the efficiency of full...

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Reposted by Philippe Schwaller

Ben Blaiszik @benblaiszik.bsky.social · 21/03/2025

Check out Rxn-INSIGHT, an open-source tool that can help chemists to rapidly and accurately classify reactions, name compounds, and recommend conditions for novel syntheses. Docs: rxn-insight.readthedocs.io/en/latest/ Paper: doi.org/10.1186/s133...

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Philippe Schwaller @pschwllr.bsky.social · 08/04/2025

Thrilled to announce our new paper on predicting global minimum adsorption energy (GMAE) for computational catalyst discovery! We developed a multi-modal transformer approach, including adsorption site identification via cross-attention. Huge congrats to Junwu and Xu! www.nature.com/articles/s41...

nature.com

A multi-modal transformer for predicting global minimum adsorption energy - Nature Communications

The fast evaluation of global minimum adsorption energy (GMAE) is crucial for catalyst screening. Here, authors designed a multi-modal transformer called AdsMT to rapidly predict the GMAE without site...

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Helvetica Chimica Acta @helvchimacta.bsky.social · 03/04/2025

Raphael Bigler F. Hoffmann La Roche and Philippe Schwaller @pschwllr.bsky.social present their collaboration ‘Combining High-Throughput Experimentation (HTE) and Data Science to Optimize Chemical Processes’ @swisschemistry.bsky.social #fs25 @hes_so

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Paul J. Dauenhauer @pauldauenhauer.bsky.social · 30/03/2025

How to Easily Make a Python Package (batteries included) with Professor Andrew Rosen @andrewrosen.bsky.social www.youtube.com/watch?v=th2C...

youtube.com

How to Easily Make a Python Package (batteries included)

YouTube video by Andrew S. Rosen

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Serge Belongie @serge.belongie.com · 30/03/2025

Would you present your next NeurIPS paper in Europe instead of traveling to San Diego (US) if this was an option? Søren Hauberg (DTU) and I would love to hear the answer through this poll: (1/6)

docs.google.com

NeurIPS participation in Europe

We seek to understand if there is interest in being able to attend NeurIPS in Europe, i.e. without travelling to San Diego, US. In the following, assume that it is possible to present accepted papers ...

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Jeff Guo @jeff-guo.bsky.social · 24/03/2025

Check out our paper published in @chemicalscience.rsc.org - pubs.rsc.org/en/content/a... (1) *General-purpose* generative model + retrosynthesis model = design molecules with optimized properties with an *explicit* predicted synthesis pathway (1/2)

pubs.rsc.org

Directly optimizing for synthesizability in generative molecular design using retrosynthesis models - Chemical Science (RSC Publishing) DOI:10.1039/D5SC01476J

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Beilstein-Institut @beilstein-institut.bsky.social · 26/03/2025

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: ➡️ www.beilstein-journals.org/bjoc/ser… 💎🔓 #BJOC

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Philippe Schwaller @pschwllr.bsky.social · 12/03/2025

New preprint from the Schwaller group! We investigate the chemical reasoning of LLMs on synthesis routes (up to 26 steps) and reaction mechanisms. Claude 3.7 performs impressively well. - LLMs for direct outcome prediction ❌ - Search algorithms + LLMs 🤩 Congrats to the team! 🙌 #chemsky ⬇️

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Andres M Bran @andresbran.bsky.social · 12/03/2025

LLMs are pretty bad at writing molecules, but quite good at analyzing mols and reactions! In our new work we use LLMs+search in chemical tasks, unlocking steerable synth. planning and mechanism prediction 🌟 Chehck out the paper 👉 arxiv.org/abs/2503.08537 1/8

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Iñigo Iribarren @iiribarren.bsky.social · 26/02/2025

Happy to see my last design on the cover of the 'Adaptive experimentation and optimization in organic chemistry' issue at BJOC (@BeilsteinInstitut.hessen.social.ap.brid.gy ) edited by Prof. @pschwllr.bsky.social and Prof. Artur Schweidtmann Thanks again for the opportunity! <3

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Daniel Probst @skepteis.bsky.social · 18/02/2025

1/3 In a new preprintlet, we show that representing mass spectra as path graphs works well. In a regression task predicting QED, mass spectra line graphs + GAT performed 24% better (MAE) than binning + MLP. With @jjjvanderhooft.bsky.social and Niek de Jonge. arxiv.org/abs/2502.10851

A schemata showing how a mass spectrum ins converted to a line graph. and then input into a GAT (graph attention network)

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Philippe Schwaller @pschwllr.bsky.social · 16/02/2025

Exciting collaboration with LNCE (EPFL)! We discovered a previously unreported copper nanocrystal shape by introducing a surface energy scale in our Bayesian optimization loop (-> Rhombic Dodecahedron)! Congrats to BOjana and LUDO! Read the full story (open access) pubs.acs.org/doi/10.1021/....

pubs.acs.org

A Holistic Data-Driven Approach to Synthesis Predictions of Colloidal Nanocrystal Shapes

The ability to precisely design colloidal nanocrystals (NCs) has far-reaching implications in optoelectronics, catalysis, biomedicine, and beyond. Achieving such control is generally based on a trial-...

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Reposted by Philippe Schwaller

Alán Aspuru-Guzik @aspuru.bsky.social · 30/12/2024

More accurately: how I see it as I usually stay only the day of my talk 😱

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Francesca Grisoni @fragrisoni.bsky.social · 21/12/2024

Open #postdoc position in *Organic/Medicinal Chemistry* for generative #AI in Drug Discovery — join us @tueindhoven.bsky.social 💪🏻 Funded by the European Research Council (ERC). Deadline: Jan 15, 25 jobs.tue.nl/nl/vacature/... Repost appreciated!

jobs.tue.nl

Postdoc In Organic/Medicinal Chemistry for generative AI in Drug Discovery

De TU/e is voortdurend op zoek naar wetenschappelijk en niet-wetenschappelijk personeel om haar ambities waar te maken. Kijk hier voor ons actuele vacatureaanbod.

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Kevin Jablonka @kjablonka.com · 21/12/2024

🎅🏼 A small early Christmas present from our team. To celebrate the publication of our data extraction tutorial in Chem Soc Rev, we made it easy to run it — without any installation — on a JupyterHub of the Base4NFDI. 🎥 Video intro to the JupyterHub deployment: youtu.be/l-5QNUo1fcU

pubs.rsc.org

From text to insight: large language models for chemical data extraction

The vast majority of chemical knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on m...

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Waser Group @lcsolab.bsky.social · 19/12/2024

More and more Swiss chemists here it was time also for a starter pack (please contact us if we missed you!) go.bsky.app/CdvVFKj

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Philippe Schwaller @pschwllr.bsky.social · 18/12/2024

Back from a short and intense #NeurIPS2024. I enjoyed meeting old friends and catching up with cutting-edge research! I am proud of my team (LIAC at EPFL) with 3 spotlights out of 6 accepted workshop contributions. If you want to join the team, please apply below (deadline December 20th). #chemsky

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Dr Yvonne Choo @yvonnechoosl.bsky.social · 13/12/2024

Excited to share our Voices at Chem @cellpress.bsky.social on #ChemicalEducation in #DigitalChemistry! 🌟 Grateful to @chemfunman.bsky.social (@ucddublin.bsky.social) & @mlederbauer.bsky.social (@ethzurich.bsky.social) for the opportunity to write alongside others! 🌏 🔗Link: doi.org/10.1016/j.ch...

A screenshot of the paper viewed from the official website of Chem by Cell Press.

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CECAM @cecamevents.bsky.social · 11/12/2024

Hello everyone 👋 We are CECAM, the European Center for Atomic and Molecular Calculations, based on the EPFL campus in Switzerland. Our aim is to foster fundamental research on computational science for societal benefit. Discover more about us and our activities on our website: www.cecam.org

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Marwin Segler @marwinsegler.bsky.social · 09/12/2024

new preprint on chemical synthesis ML models - showing how to combine multiple models in a principled way - modern Transformers + GNN to featurize chemical reaction: - new insights in where the models shine + bonus: find the quirky named reaction! Feedback welcome! arxiv.org/abs/2412.05269

arxiv.org

Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases

Planning and conducting chemical syntheses remains a major bottleneck in the discovery of functional small molecules, and prevents fully leveraging generative AI for molecular inverse design. While ea...

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Claudio Zeni @claudiozeni.bsky.social · 11/12/2024

Excited to talk about MatterGen and MatterSim (now on GitHub!) today at the @cecamevents.bsky.social l workshop at CECAM-HQ in EPFL Lausanne. If you're interested, drop by at 11.15, or let's chat afterwards. 💻 github.com/microsoft/ma... 📄 arxiv.org/abs/2312.03687 📄📄 arxiv.org/abs/2405.04967

github.com

GitHub - microsoft/mattersim: MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

MatterSim: A deep learning atomistic model across elements, temperatures and pressures. - microsoft/mattersim

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NFDI4Chem @nfdi4chem.de · 12/11/2024

For all the new chemists coming over here to where the sky is blue🤗, we have created a starter pack with professors and labs to follow in chemistry.⚗️ We will soon add a starter pack with non-professoral chemists. Stay tuned - or if you can't wait take a look at our following list 😉

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Günter Klambauer @gklambauer.bsky.social · 07/12/2024

This was an incredible workshop! Thanks to all who made it possible!!!

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Philippe Schwaller @pschwllr.bsky.social · 07/12/2024

Another great #Ellis workshop on ML for Molecule Discovery. Thanks to @gklambauer.bsky.social, @fragrisoni.bsky.social, and the whole organizing team! Proud of our team's contributions - 3 posters (@zlatkojoncev.bsky.social, Anna, Daniel) and an excellent talk by @sarina-kopf.bsky.social! #ChemSky

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Antoine Bosselut @abosselut.bsky.social · 04/12/2024

1/ 📘 Could ChatGPT get an engineering degree? Spoiler, yes! In our new @pnas.org article, we explore how AI assistants like GPT-4 perform in STEM university courses — and on average they pass a staggering 91.7% of core courses. 🧵 #AI #HigherEd #STEM #LLMs #NLProc

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Andres M Bran @andresbran.bsky.social · 04/12/2024

Exciting news! 🔥🤩 The second LLM Hackathon for Applications in Materials Science and Chemistry has resulted in a preprint! 🔥🚀 Check out the paper here arxiv.org/abs/2411.15221 and a short version of all the projects in this Twitter thread twitter.com/BenBlaiszik/... #AI #AI4Materials #AI4Chem

arxiv.org

Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resul...

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Claudio Zeni @claudiozeni.bsky.social · 03/12/2024

🚨Our Machine Learning Force Field Mattersim is now available! 🚨 Check it out here 👇 msft.it/6013oBZLt The force field is designed to be used on a vast range of temperatures and pressures, try it yourself :) Feedback and suggestions are very welcome!

msft.it

GitHub - microsoft/mattersim: MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

MatterSim: A deep learning atomistic model across elements, temperatures and pressures. - microsoft/mattersim

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COSMO Lab @labcosmo.bsky.social · 03/12/2024

Hello! I'm posting this both here and on the X-rated site, let's see where it gets more re-posts 😇. We are looking for a research software engineer to help us develop (even) better code for #compchem #atomicscale #machinelearning. Check out the specs and apply! www.epfl.ch/labs/cosmo/i...

epfl.ch

Jobs

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Greg Landrum @greglandrum.bsky.social · 03/12/2024

There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries: greglandrum.github.io/rdkit-blog/p... #ChemSky

greglandrum.github.io

Introducing Synthon Searching – RDKit blog

Searching unreasonably large chemical spaces in reasonable amounts of time.

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