Very pleased to share the 'last' first-author paper from my postdoc with Prof. Christian Heinis at EPFL. Now out in its final form in @angewandtechemie.bsky.social as a 'Very Important Paper' 🔥 (1/🧵) #chemsky onlinelibrary.wiley.com/doi/10.1002/...

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/🧵)

Burgenstock #bc_scs25 @swisschemistry.bsky.social Editorial Board meeting R. Buller @albrecht-lab.bsky.social @olallalab.bsky.social D. Katayev @harigroupiisc.bsky.social @remglasgow.bsky.social @evaheviagroup.bsky.social J. Lacour and

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

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!

Last week to apply to this position in my group.

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

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

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

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)

Just wow @evaheviagroup.bsky.social at #BC_25

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

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.

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...

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!

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...

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 🧵👇

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...

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...

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

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

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)

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)

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

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 ⬇️

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

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

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

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/....

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

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!

🎅🏼 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

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

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

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...

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

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

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

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 😉

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

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

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

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

🚨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!

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...

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

Our multimodal follow-up to ChemBench. Our team went to the lab to create images to challenge leading vision language models. Check the paper arxiv.org/abs/2411.16955 to learn more.

We’re happy to announce that our track "AI & the Molecular World" at @appliedmldays.org will take place this year too! Join us in Lausanne on February 13, 2024! The call for talks is now open! Submit your abstract by January 5, 2024, at: forms.gle/hu6BEWMN1BcR...

We openend the call for talks for the „AI & the Molecular Woles“ track at @appliedmldays.bsky.social 2025. See you there!

We are hiring (resharing appreciated)! Given recent successful grant applications (I got my SNSF Starting Grant 🚀), we are extending the LIAC team with multiple openings (PhD/postdoc) for 2025. Apply now (deadline: December 20th) by filling in this form: forms.fillout.com/t/eq5ADAw3kkus. #ChemSky