Philippe Schwaller
@pschwllr.bsky.social
Assistant Professor at EPFL, ML/AI-accelerated Chemistry & Synthesis | Educating the next generation of chemists and leading a fantastic team (https://schwallergroup.github.io) | Previously IBM Research / Uni Bern / Uni Cambridge / EPFL | he/his
Pinned
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
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
Reposted by Philippe Schwaller
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/...
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
June 2, 2025 at 10:01 AM
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/...
Now out in its final form in @angewandtechemie.bsky.social as a 'Very Important Paper' 🔥 (1/🧵) #chemsky
onlinelibrary.wiley.com/doi/10.1002/...
Reposted by Philippe Schwaller
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/🧵)
Model available on GitHub: github.com/schwallergro...
(8/🧵)
June 2, 2025 at 10:43 AM
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/🧵)
Model available on GitHub: github.com/schwallergro...
(8/🧵)
Reposted by Philippe Schwaller
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
@harigroupiisc.bsky.social @remglasgow.bsky.social
@evaheviagroup.bsky.social J. Lacour
and
June 4, 2025 at 8:26 AM
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
@harigroupiisc.bsky.social @remglasgow.bsky.social
@evaheviagroup.bsky.social J. Lacour
and
Reposted by Philippe Schwaller
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
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
🚨 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
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
June 4, 2025 at 3:43 PM
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
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
Reposted by Philippe Schwaller
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!
June 12, 2025 at 3:35 PM
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!
Reposted by Philippe Schwaller
Last week to apply to this position in my group.
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...
Reposts appreciated!
jobs.ethz.ch/job/view/JOP...
PhD position in machine learning for photocatalysis
jobs.ethz.ch
May 26, 2025 at 11:36 AM
Last week to apply to this position in my group.
Reposted by Philippe Schwaller
Training large language models for chemistry is bottlenecked by one critical problem: there is no unified dataset that connects all chemical domains.
May 20, 2025 at 3:48 PM
Training large language models for chemistry is bottlenecked by one critical problem: there is no unified dataset that connects all chemical domains.
Reposted by Philippe Schwaller
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/index.php/38...
A variety of responses would mean the world to us!
@unifr.bsky.social
AI Acceptance in Social Media
survey.unifr.ch
May 21, 2025 at 7:34 AM
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/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
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)
Pre-print: arxiv.org/abs/2505.08774
Code: github.com/schwallergro...
(1/4)
May 14, 2025 at 2:43 PM
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
Super proud of Jeff Guo and Víctor Sabanza Gil leading this exciting study! #chemsky
Reposted by Philippe Schwaller
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)
Pre-print: arxiv.org/abs/2505.08774
Code: github.com/schwallergro...
(1/4)
May 14, 2025 at 9:18 AM
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)
Pre-print: arxiv.org/abs/2505.08774
Code: github.com/schwallergro...
(1/4)
Reposted by Philippe Schwaller
Just wow @evaheviagroup.bsky.social at #BC_25
May 7, 2025 at 10:06 AM
Just wow @evaheviagroup.bsky.social at #BC_25
Reposted by Philippe Schwaller
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
May 7, 2025 at 12:34 PM
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
Reposted by Philippe Schwaller
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.
May 2, 2025 at 7:31 AM
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.
Reposted by Philippe Schwaller
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...
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...
April 28, 2025 at 7:18 AM
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...
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...
Reposted by Philippe Schwaller
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!
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!
March 5, 2025 at 10:17 AM
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!
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!
Reposted by Philippe Schwaller
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...
April 28, 2025 at 7:30 AM
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...
Reposted by Philippe Schwaller
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/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
April 24, 2025 at 7:13 AM
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/forum?id=bZW...
🔗 github.com/rneeser/Late...
A thread 🧵👇
Reposted by Philippe Schwaller
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...
Docs: rxn-insight.readthedocs.io/en/latest/
Paper: doi.org/10.1186/s133...
March 21, 2025 at 4:17 PM
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...
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...
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
April 8, 2025 at 2:33 PM
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...
Reposted by Philippe Schwaller
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
April 3, 2025 at 12:27 PM
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
Reposted by Philippe Schwaller
How to Easily Make a Python Package (batteries included) with Professor Andrew Rosen @andrewrosen.bsky.social
www.youtube.com/watch?v=th2C...
www.youtube.com/watch?v=th2C...
How to Easily Make a Python Package (batteries included)
YouTube video by Andrew S. Rosen
www.youtube.com
March 30, 2025 at 5:29 PM
How to Easily Make a Python Package (batteries included) with Professor Andrew Rosen @andrewrosen.bsky.social
www.youtube.com/watch?v=th2C...
www.youtube.com/watch?v=th2C...
Reposted by Philippe Schwaller
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)
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 ...
docs.google.com
March 30, 2025 at 6:04 PM
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)
Reposted by Philippe Schwaller
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)
(1) *General-purpose* generative model + retrosynthesis model = design molecules with optimized properties with an *explicit* predicted synthesis pathway
(1/2)
Directly optimizing for synthesizability in generative molecular design using retrosynthesis models - Chemical Science (RSC Publishing) DOI:10.1039/D5SC01476J
pubs.rsc.org
March 24, 2025 at 5:28 AM
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)
(1) *General-purpose* generative model + retrosynthesis model = design molecules with optimized properties with an *explicit* predicted synthesis pathway
(1/2)
Reposted by Philippe Schwaller
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
Download the issue PDF for free with just one click: ➡️ https://www.beilstein-journals.org/bjoc/series/131?B=y
💎🔓 #BJOC
March 26, 2025 at 9:02 AM
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
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 ⬇️
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
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
March 12, 2025 at 9:32 PM
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 ⬇️
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 ⬇️