Francesca Grisoni
@fragrisoni.bsky.social
Associate Prof | AI for drug discovery | Eindhoven University of Technology | Previously ETH Zurich & UniMiB | she/her 🏳️🌈
Pinned
Francesca Grisoni
@fragrisoni.bsky.social
· Jan 14
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out
"How to evaluate de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer...
arxiv.org
If you use generative #DeepLearning for molecule design, check out our latest work, where we perform a large scale analysis (~1 B designs!) and find ‘traps’, ‘treasures’ and ‘ways out’ in the jungle of generative drug discovery.
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
Reposted by Francesca Grisoni
Interesting talk by @fragrisoni.bsky.social at #ChemBioPhys2025. She talked about her group's exciting research into exploring the vast chemical space for #DrugDiscovery using #ArtificialIntelligence in low-data scenarios. www.nature.com/articles/s43...
#ChemBio #ChemSky
#ChemBio #ChemSky
October 23, 2025 at 3:47 PM
Interesting talk by @fragrisoni.bsky.social at #ChemBioPhys2025. She talked about her group's exciting research into exploring the vast chemical space for #DrugDiscovery using #ArtificialIntelligence in low-data scenarios. www.nature.com/articles/s43...
#ChemBio #ChemSky
#ChemBio #ChemSky
Reposted by Francesca Grisoni
In addition, the workshop will host the annual meeting of the ELLIS Program on Machine Learning for Molecule Discovery, fostering interdisciplinary dialogue and shaping the next phase of molecular AI research.
Organizers:
🔸 Nadine Schneider
🔸 @fragrisoni.bsky.social
🔸 José Miguel Hernández Lobato
Organizers:
🔸 Nadine Schneider
🔸 @fragrisoni.bsky.social
🔸 José Miguel Hernández Lobato
October 10, 2025 at 8:42 AM
In addition, the workshop will host the annual meeting of the ELLIS Program on Machine Learning for Molecule Discovery, fostering interdisciplinary dialogue and shaping the next phase of molecular AI research.
Organizers:
🔸 Nadine Schneider
🔸 @fragrisoni.bsky.social
🔸 José Miguel Hernández Lobato
Organizers:
🔸 Nadine Schneider
🔸 @fragrisoni.bsky.social
🔸 José Miguel Hernández Lobato
Reposted by Francesca Grisoni
Dream Reactions Symposium – Wrap-Up Part I ✨
Our speakers are truly passionate about driving towards a positive change! 🌍
Special congratulations to @fragrisoni.bsky.social, the very first recipient of the Green Dream Reactions Award!! 🏆👏
#DreamReactions#Sustainability
Our speakers are truly passionate about driving towards a positive change! 🌍
Special congratulations to @fragrisoni.bsky.social, the very first recipient of the Green Dream Reactions Award!! 🏆👏
#DreamReactions#Sustainability
August 22, 2025 at 8:23 AM
Dream Reactions Symposium – Wrap-Up Part I ✨
Our speakers are truly passionate about driving towards a positive change! 🌍
Special congratulations to @fragrisoni.bsky.social, the very first recipient of the Green Dream Reactions Award!! 🏆👏
#DreamReactions#Sustainability
Our speakers are truly passionate about driving towards a positive change! 🌍
Special congratulations to @fragrisoni.bsky.social, the very first recipient of the Green Dream Reactions Award!! 🏆👏
#DreamReactions#Sustainability
Reposted by Francesca Grisoni
It is a great pleasure to share that our extensive review on "The Chemistry and Biology of the Tetrodotoxin Natural Product Family" has been accepted for publication at Angewandte Chemie: doi.org/10.1002/anie....
June 18, 2025 at 9:14 AM
It is a great pleasure to share that our extensive review on "The Chemistry and Biology of the Tetrodotoxin Natural Product Family" has been accepted for publication at Angewandte Chemie: doi.org/10.1002/anie....
Reposted by Francesca Grisoni
Very much looking forward to the ChemBioChem and ChemPhysChem symposium "Advances in Structural Analysis of Biomolecules" in Berlin on October 23rd and 24th. If you are interested in the field, check out this conference: www.cbc-cpc2025.org (1/2)
May 26, 2025 at 3:13 PM
Very much looking forward to the ChemBioChem and ChemPhysChem symposium "Advances in Structural Analysis of Biomolecules" in Berlin on October 23rd and 24th. If you are interested in the field, check out this conference: www.cbc-cpc2025.org (1/2)
Reposted by Francesca Grisoni
Keynotes:
@machine.learning.bio Christian Dallago, Duke University, US
@delafuentelab.bsky.social Cesar de la Fuente, UPenn, US
@fragrisoni.bsky.social Francesca Grisoni - TU/e, NL
Birte Hoecker, Bayeruth University, DE
@machine.learning.bio Christian Dallago, Duke University, US
@delafuentelab.bsky.social Cesar de la Fuente, UPenn, US
@fragrisoni.bsky.social Francesca Grisoni - TU/e, NL
Birte Hoecker, Bayeruth University, DE
April 7, 2025 at 10:27 AM
Keynotes:
@machine.learning.bio Christian Dallago, Duke University, US
@delafuentelab.bsky.social Cesar de la Fuente, UPenn, US
@fragrisoni.bsky.social Francesca Grisoni - TU/e, NL
Birte Hoecker, Bayeruth University, DE
@machine.learning.bio Christian Dallago, Duke University, US
@delafuentelab.bsky.social Cesar de la Fuente, UPenn, US
@fragrisoni.bsky.social Francesca Grisoni - TU/e, NL
Birte Hoecker, Bayeruth University, DE
Reposted by Francesca Grisoni
🧫Now in Bioinformatics Advances: "peptidy: A light-weight Python library for peptide representation in machine learning"
Find it here: https://doi.org/10.1093/bioadv/vbaf058
Authors include: @fragrisoni.bsky.social
Find it here: https://doi.org/10.1093/bioadv/vbaf058
Authors include: @fragrisoni.bsky.social
doi.org
April 4, 2025 at 10:02 AM
🧫Now in Bioinformatics Advances: "peptidy: A light-weight Python library for peptide representation in machine learning"
Find it here: https://doi.org/10.1093/bioadv/vbaf058
Authors include: @fragrisoni.bsky.social
Find it here: https://doi.org/10.1093/bioadv/vbaf058
Authors include: @fragrisoni.bsky.social
Reposted by Francesca Grisoni
We just preprinted a fresh study on molecular machine learning on OOD molecules 🧠
Using joint modeling, we could detect distribution shifts, estimate prediction reliability, and capture meaningful molecular patterns!
doi.org/10.26434/che...
#AI #chemistry
Using joint modeling, we could detect distribution shifts, estimate prediction reliability, and capture meaningful molecular patterns!
doi.org/10.26434/che...
#AI #chemistry
March 17, 2025 at 2:52 PM
We just preprinted a fresh study on molecular machine learning on OOD molecules 🧠
Using joint modeling, we could detect distribution shifts, estimate prediction reliability, and capture meaningful molecular patterns!
doi.org/10.26434/che...
#AI #chemistry
Using joint modeling, we could detect distribution shifts, estimate prediction reliability, and capture meaningful molecular patterns!
doi.org/10.26434/che...
#AI #chemistry
Reposted by Francesca Grisoni
Very much looking forward to the 25th anniversary symposium of ChemBioChem and ChemPhysChem #CBCCPC2025 in Berlin on October 23rd and 24th, 2025.
There is an ever growing list of amazing speakers confirmed for this event. (1/2)
#chemsky #ChemBio @chemistryeurope.bsky.social
www.cbc-cpc2025.org
There is an ever growing list of amazing speakers confirmed for this event. (1/2)
#chemsky #ChemBio @chemistryeurope.bsky.social
www.cbc-cpc2025.org
March 3, 2025 at 1:57 PM
Very much looking forward to the 25th anniversary symposium of ChemBioChem and ChemPhysChem #CBCCPC2025 in Berlin on October 23rd and 24th, 2025.
There is an ever growing list of amazing speakers confirmed for this event. (1/2)
#chemsky #ChemBio @chemistryeurope.bsky.social
www.cbc-cpc2025.org
There is an ever growing list of amazing speakers confirmed for this event. (1/2)
#chemsky #ChemBio @chemistryeurope.bsky.social
www.cbc-cpc2025.org
Reposted by Francesca Grisoni
Working on #explainable #AI #ML for #chemistry and #materials? Then join us at the special track #xAI 2025 in Istanbul this July and submit your paper by Feb 28! xaiworldconference.com/2025/explain... Co-organised with @fragrisoni.bsky.social Pascal Friederich, Geemi Wellawatte etc.
February 24, 2025 at 8:47 PM
Working on #explainable #AI #ML for #chemistry and #materials? Then join us at the special track #xAI 2025 in Istanbul this July and submit your paper by Feb 28! xaiworldconference.com/2025/explain... Co-organised with @fragrisoni.bsky.social Pascal Friederich, Geemi Wellawatte etc.
Reposted by Francesca Grisoni
Very excited to share our review on "The Chemistry and Biology of the Tetrodotoxin Natural Product Family", where we discuss their potential for the development of analgesics, structure-activity relationships on NaV channels, biosynthetic hypotheses and chemical syntheses: tinyurl.com/ye6nwnwu.
January 30, 2025 at 8:22 AM
Very excited to share our review on "The Chemistry and Biology of the Tetrodotoxin Natural Product Family", where we discuss their potential for the development of analgesics, structure-activity relationships on NaV channels, biosynthetic hypotheses and chemical syntheses: tinyurl.com/ye6nwnwu.
Reposted by Francesca Grisoni
Effectiveness of molecular fingerprints for exploring the chemical space of natural products - published in jcheminf. Thanks to all the co-authors involved for this nice collaboration ! @molecularML @MiChemQSAR @fragrisoni.bsky.social
jcheminf.biomedcentral.com/articles/10....
jcheminf.biomedcentral.com/articles/10....
Effectiveness of molecular fingerprints for exploring the chemical space of natural products - Journal of Cheminformatics
Natural products are a diverse class of compounds with promising biological properties, such as high potency and excellent selectivity. However, they have different structural motifs than typical drug...
jcheminf.biomedcentral.com
January 21, 2025 at 3:11 PM
Effectiveness of molecular fingerprints for exploring the chemical space of natural products - published in jcheminf. Thanks to all the co-authors involved for this nice collaboration ! @molecularML @MiChemQSAR @fragrisoni.bsky.social
jcheminf.biomedcentral.com/articles/10....
jcheminf.biomedcentral.com/articles/10....
Reposted by Francesca Grisoni
Going beyond SMILES enumeration for generative deep learning in low data regimes | ChemRxiv - doi.org/10.26434/che... #compchem
Going beyond SMILES enumeration for generative deep learning in low data regimes
Data augmentation can alleviate the limitations of small molecular datasets for generative deep learning, by ‘artificially inflating’ the number of instances available for training. SMILES enumeration...
doi.org
January 20, 2025 at 9:09 AM
Going beyond SMILES enumeration for generative deep learning in low data regimes | ChemRxiv - doi.org/10.26434/che... #compchem
If you use generative #DeepLearning for molecule design, check out our latest work, where we perform a large scale analysis (~1 B designs!) and find ‘traps’, ‘treasures’ and ‘ways out’ in the jungle of generative drug discovery.
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out
"How to evaluate de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer...
arxiv.org
January 14, 2025 at 8:29 PM
If you use generative #DeepLearning for molecule design, check out our latest work, where we perform a large scale analysis (~1 B designs!) and find ‘traps’, ‘treasures’ and ‘ways out’ in the jungle of generative drug discovery.
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
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!
Funded by the European Research Council (ERC).
Deadline: Jan 15, 25
jobs.tue.nl/nl/vacature/...
Repost appreciated!
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.
jobs.tue.nl
December 21, 2024 at 11:42 AM
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!
Funded by the European Research Council (ERC).
Deadline: Jan 15, 25
jobs.tue.nl/nl/vacature/...
Repost appreciated!
Reposted by Francesca Grisoni
The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning
Authors: Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni
DOI: 10.26434/chemrxiv-2024-rp81v
Authors: Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni
DOI: 10.26434/chemrxiv-2024-rp81v
December 18, 2024 at 12:17 PM
The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning
Authors: Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni
DOI: 10.26434/chemrxiv-2024-rp81v
Authors: Emanuele Criscuolo, Rıza Özçelik, Derek van Tilborg, Francesca Grisoni
DOI: 10.26434/chemrxiv-2024-rp81v
Reposted by Francesca Grisoni
Automated navigation of condensate phase behavior with active machine learning
Authors: Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld
DOI: 10.26434/chemrxiv-2024-frnj3
Authors: Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld
DOI: 10.26434/chemrxiv-2024-frnj3
December 4, 2024 at 5:11 AM
Automated navigation of condensate phase behavior with active machine learning
Authors: Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld
DOI: 10.26434/chemrxiv-2024-frnj3
Authors: Yannick Leurs, Willem van den Hout, Andrea Gardin, Joost van Dongen, Jan van Hest, Francesca Grisoni, Luc Brunsveld
DOI: 10.26434/chemrxiv-2024-frnj3
Reposted by Francesca Grisoni
Open postdoc position available in my group in AI-assisted molecular simulations: https://www.rug.nl/about-ug/work-with-us/job-opportunities/?details=00347-02S000B1LP&cat=wp #aichem
November 28, 2024 at 6:36 PM
Open postdoc position available in my group in AI-assisted molecular simulations: https://www.rug.nl/about-ug/work-with-us/job-opportunities/?details=00347-02S000B1LP&cat=wp #aichem
Reposted by Francesca Grisoni
Thanks @fragrisoni.bsky.social for a great talk at the University of Amsterdam! Learned a lot about how to apply AI effectively to molecular structure generation. Strong start to the #ChemAI events this week
November 26, 2024 at 5:16 PM
Thanks @fragrisoni.bsky.social for a great talk at the University of Amsterdam! Learned a lot about how to apply AI effectively to molecular structure generation. Strong start to the #ChemAI events this week
Reposted by Francesca Grisoni
Fresh off the presses:
In "Learning on compressed molecular representations" Jan Weinreich and I looked into whether GZIP performed better than Neural Networks in chemical machine learning tasks. Yes, you've read that right.
TL;DR: Yes, GZIP can perform better than baseline GNNs and MLPs. It can ..
In "Learning on compressed molecular representations" Jan Weinreich and I looked into whether GZIP performed better than Neural Networks in chemical machine learning tasks. Yes, you've read that right.
TL;DR: Yes, GZIP can perform better than baseline GNNs and MLPs. It can ..
Learning on compressed molecular representations
Last year, a preprint gained notoriety, proposing that a k-nearest neighbour classifier is able to outperform large-language models using compressed text as input and normalised compression distance (...
pubs.rsc.org
November 21, 2024 at 12:58 PM
Fresh off the presses:
In "Learning on compressed molecular representations" Jan Weinreich and I looked into whether GZIP performed better than Neural Networks in chemical machine learning tasks. Yes, you've read that right.
TL;DR: Yes, GZIP can perform better than baseline GNNs and MLPs. It can ..
In "Learning on compressed molecular representations" Jan Weinreich and I looked into whether GZIP performed better than Neural Networks in chemical machine learning tasks. Yes, you've read that right.
TL;DR: Yes, GZIP can perform better than baseline GNNs and MLPs. It can ..