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 ➡️ https://tinyurl.com/4sczt4kh
#BJOC 💎🔓
🖥️⚗️ 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.👇
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
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.
EPFL and ETHZ in Switzerland are also top universities.
No way to investigate that as ChatGPT is closed source.
In general, LLMs hallucinate by mixing learned patterns with gaps in knowledge, generating plausible-sounding but fake details confidently.
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 🧵👇
In this case, we didn't run DFT calculations but built the GMAE benchmarks from existing datasets that typically report multiple local minima per adsorbate.
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...
What began as Xu's undergraduate thesis in Spring 2023 evolved into an impressive publication after multiple improvement rounds. Not every undergrad project leads to such a quality paper!
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...
