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Reposted by Philippe Schwaller

Alexander L. Nielsen @alexanderln.bsky.social · Jun 2

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/...

Bulk Measurement of Membrane Permeability for Random Cyclic Peptides in Living Cells to Guide Drug Development

Some cyclic peptides can cross membranes, which is highly attractive for drug development, but it remains difficult to accurately predict membrane permeability or to test it experimentally for large ...

onlinelibrary.wiley.com

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Reposted by Philippe Schwaller

Alexander L. Nielsen @alexanderln.bsky.social · Jun 2

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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Reposted by Philippe Schwaller

Helvetica Chimica Acta @helvchimacta.bsky.social · Jun 4

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

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Reposted by Philippe Schwaller

Pierpaolo Morgante (He/His) @piermorgante.bsky.social · Jun 4

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

IOPP Machine Learning and AI @iopp-mlresearch.bsky.social · Jun 4

🚨 Dataset article alert! 🚨

Wellawatte, @mlederbauer.bsky.social, @pschwllr.bsky.social and coauthors introduce a new open-source #dataset with >1,000 entries specifically designed for #LLMs applications in #chemistry. #MachineLearningScienceandTechnology #ChemSky 🧪

Article here: bit.ly/4kHdY6x

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Reposted by Philippe Schwaller

AiChemist MSCA DN @aichemist.bsky.social · Jun 12

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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Reposted by Philippe Schwaller

Kjell Jorner @valencekjell.com · May 26

Last week to apply to this position in my group.

Kjell Jorner @valencekjell.com · May 13

We are recruiting a PhD student in machine learning for photocatalysis! In this project, we will collaborate with the group of Frank Glorius @gloriusgroup.bsky.social to develop predictive tools for energy-transfer-catalyzed photocycloadditions.

Reposts appreciated!
jobs.ethz.ch/job/view/JOP...

PhD position in machine learning for photocatalysis

jobs.ethz.ch

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Philippe Schwaller @pschwllr.bsky.social · May 23

EPFL and ETHZ in Switzerland are also top universities.

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Philippe Schwaller @pschwllr.bsky.social · May 23

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.

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Reposted by Philippe Schwaller

Jablonka Lab (Lab for AI for Materials) @jablonkagroup.bsky.social · May 20

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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Reposted by Philippe Schwaller

Bastian Grossenbacher-Rieck @pseudomanifold.topology.rocks · May 21

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

AI Acceptance in Social Media

survey.unifr.ch

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Philippe Schwaller @pschwllr.bsky.social · May 14

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

Jeff Guo @jeff-guo.bsky.social · May 14

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...

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Reposted by Philippe Schwaller

Jeff Guo @jeff-guo.bsky.social · May 14

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...

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Reposted by Philippe Schwaller

Paradisi Research @paradisireslab.bsky.social · May 7

Just wow @evaheviagroup.bsky.social at #BC_25

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Reposted by Philippe Schwaller

Swiss Chemical Society (SCS) @swisschemistry.bsky.social · May 7

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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Reposted by Philippe Schwaller

AiChemist MSCA DN @aichemist.bsky.social · May 2

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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Reposted by Philippe Schwaller

CECAM @cecamevents.bsky.social · Apr 28

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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Reposted by Philippe Schwaller

AiChemist MSCA DN @aichemist.bsky.social · Mar 5

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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Reposted by Philippe Schwaller

AiChemist MSCA DN @aichemist.bsky.social · Apr 28

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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Reposted by Philippe Schwaller

Rebecca Neeser @rebeccaneeser.bsky.social · Apr 24

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 🧵👇

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...

openreview.net

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Philippe Schwaller @pschwllr.bsky.social · Apr 9

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.

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Reposted by Philippe Schwaller

Ben Blaiszik @benblaiszik.bsky.social · Mar 21

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 · Apr 8

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!

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Philippe Schwaller @pschwllr.bsky.social · Apr 8

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...

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...

www.nature.com

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Reposted by Philippe Schwaller

Helvetica Chimica Acta @helvchimacta.bsky.social · Apr 3

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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Reposted by Philippe Schwaller

Paul J. Dauenhauer @pauldauenhauer.bsky.social · Mar 30

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

How to Easily Make a Python Package (batteries included)

YouTube video by Andrew S. Rosen

www.youtube.com

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