Kevin Jablonka
@kjablonka.com
Trying to teach computers how to design materials. Leading a research group at FSU Jena/HIPOLE Jena.
Increasing entropy since 1996.
Increasing entropy since 1996.
Reposted by Kevin Jablonka
I just published a Substack post highlighting ChemBench by Mirza and coauthors, which evaluates how well LLMs perform on chemistry tasks. From strengths in structural analysis to key limitations, it’s a timely look at AI’s role in chemical reasoning.
open.substack.com/pub/bravoaba...
open.substack.com/pub/bravoaba...
Evaluating chemical reasoning capabilities of LLMs with ChemBench
As large language models (LLMs) sweep across scientific domains, chemistry confronts a critical question: can they rival—or even surpass—trained chemists in core reasoning tasks?
open.substack.com
May 21, 2025 at 5:09 PM
I just published a Substack post highlighting ChemBench by Mirza and coauthors, which evaluates how well LLMs perform on chemistry tasks. From strengths in structural analysis to key limitations, it’s a timely look at AI’s role in chemical reasoning.
open.substack.com/pub/bravoaba...
open.substack.com/pub/bravoaba...
Our team has been spending a lot of time building evaluations for machine learning systems.
We have learned some lessons and wrote them down arxiv.org/abs/2503.10837
We have learned some lessons and wrote them down arxiv.org/abs/2503.10837
March 17, 2025 at 8:14 AM
Our team has been spending a lot of time building evaluations for machine learning systems.
We have learned some lessons and wrote them down arxiv.org/abs/2503.10837
We have learned some lessons and wrote them down arxiv.org/abs/2503.10837
Reposted by Kevin Jablonka
🚀ChemBench just leveled up!
We’re thrilled to announce the latest release of ChemBench—now smarter and smoother! Dive into benchmarking any chemistry AI model with our revamped framework, designed for flexibility and ease.
#ChemistryAI #MachineLearning #OpenScience #Innovation
We’re thrilled to announce the latest release of ChemBench—now smarter and smoother! Dive into benchmarking any chemistry AI model with our revamped framework, designed for flexibility and ease.
#ChemistryAI #MachineLearning #OpenScience #Innovation
March 11, 2025 at 4:52 PM
🚀ChemBench just leveled up!
We’re thrilled to announce the latest release of ChemBench—now smarter and smoother! Dive into benchmarking any chemistry AI model with our revamped framework, designed for flexibility and ease.
#ChemistryAI #MachineLearning #OpenScience #Innovation
We’re thrilled to announce the latest release of ChemBench—now smarter and smoother! Dive into benchmarking any chemistry AI model with our revamped framework, designed for flexibility and ease.
#ChemistryAI #MachineLearning #OpenScience #Innovation
Many of our benchmarks underwent a large revision in the last weeks. We now host HuggingFace spaces for them and the dataset.
The revised article and post below give more details
The revised article and post below give more details
🚀Our revised MaCBench paper is now on arxiv! arxiv.org/pdf/2411.16955
Key updates!
🌟Robust reproducibility: 5x experiment runs + error bars for statistical confidence
🌟Full dataset & leaderboard: Now live on HuggingFace with model comparisons huggingface.co/spaces/jablo...
Key updates!
🌟Robust reproducibility: 5x experiment runs + error bars for statistical confidence
🌟Full dataset & leaderboard: Now live on HuggingFace with model comparisons huggingface.co/spaces/jablo...
March 6, 2025 at 5:02 PM
Many of our benchmarks underwent a large revision in the last weeks. We now host HuggingFace spaces for them and the dataset.
The revised article and post below give more details
The revised article and post below give more details
Reposted by Kevin Jablonka
From @kjablonka.com, @mvictoriagil.bsky.social, @pepe-marquez.bsky.social and colleagues.
'From text to insight: large language models for chemical data extraction'
#OpenAccess 🔓
pubs.rsc.org/en/content/a...
'From text to insight: large language models for chemical data extraction'
#OpenAccess 🔓
pubs.rsc.org/en/content/a...
From text to insight: large language models for chemical data extraction
The vast majority of chemical knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on m...
pubs.rsc.org
March 6, 2025 at 9:08 AM
From @kjablonka.com, @mvictoriagil.bsky.social, @pepe-marquez.bsky.social and colleagues.
'From text to insight: large language models for chemical data extraction'
#OpenAccess 🔓
pubs.rsc.org/en/content/a...
'From text to insight: large language models for chemical data extraction'
#OpenAccess 🔓
pubs.rsc.org/en/content/a...
Reposted by Kevin Jablonka
We at @digital-discovery.bsky.social are very happy to announce a new paper type called "Commit". Inspired by version control systems such as git, the idea is that if you have an update on a short and pointed publication, you can send it as a commit. We envision commits to be co-cited with the
January 24, 2025 at 7:37 PM
We at @digital-discovery.bsky.social are very happy to announce a new paper type called "Commit". Inspired by version control systems such as git, the idea is that if you have an update on a short and pointed publication, you can send it as a commit. We envision commits to be co-cited with the
Reposted by Kevin Jablonka
I've been thinking about how reasoning models will change AI applied to science. The recent papers from Deepseek/AI2/MoonShotAI are showing that we can exceed humans on reasoning tasks and I've written up some reflections on the consequences
diffuse.one/p/d1-007
diffuse.one/p/d1-007
diffuse.one
andrew white's blog.
diffuse.one
January 21, 2025 at 5:32 PM
I've been thinking about how reasoning models will change AI applied to science. The recent papers from Deepseek/AI2/MoonShotAI are showing that we can exceed humans on reasoning tasks and I've written up some reflections on the consequences
diffuse.one/p/d1-007
diffuse.one/p/d1-007
Reposted by Kevin Jablonka
January 21, 2025 at 6:43 PM
Reposted by Kevin Jablonka
Super excited that we are able to advertise 12(!) fully funded PhD positions in the field of biomolecular technology of protein interactions.
Check out the exciting projects, spread the word and join BioToP.
#biotechnology #compchem
@bokuvienna.bsky.social @fwf-at.bsky.social
biotop.boku.ac.at
Check out the exciting projects, spread the word and join BioToP.
#biotechnology #compchem
@bokuvienna.bsky.social @fwf-at.bsky.social
biotop.boku.ac.at
BioToP stands for "Biomolecular Technology of Proteins" and aims in interdisciplinary training of PhD students.
biotop.boku.ac.at
January 17, 2025 at 12:23 PM
Super excited that we are able to advertise 12(!) fully funded PhD positions in the field of biomolecular technology of protein interactions.
Check out the exciting projects, spread the word and join BioToP.
#biotechnology #compchem
@bokuvienna.bsky.social @fwf-at.bsky.social
biotop.boku.ac.at
Check out the exciting projects, spread the word and join BioToP.
#biotechnology #compchem
@bokuvienna.bsky.social @fwf-at.bsky.social
biotop.boku.ac.at
If you are excited about ML for materials science and chemistry, we might have good news for you.
We are still hiring on all levels. Simply connect by submitting your application via forms.fillout.com/t/eoGA7AhnAKus.
We are still hiring on all levels. Simply connect by submitting your application via forms.fillout.com/t/eoGA7AhnAKus.
Join LAMA
Made with Fillout, the best way to make forms, surveys and quizzes your audience will answer.
forms.fillout.com
January 16, 2025 at 8:42 AM
If you are excited about ML for materials science and chemistry, we might have good news for you.
We are still hiring on all levels. Simply connect by submitting your application via forms.fillout.com/t/eoGA7AhnAKus.
We are still hiring on all levels. Simply connect by submitting your application via forms.fillout.com/t/eoGA7AhnAKus.
Reposted by Kevin Jablonka
Our data extraction tutorial is now online in Chem. Soc. Rev. The notebooks can be run using the #jupyter4nfdi service from #base4nfdi.
📝 Paper: pubs.rsc.org/en/content/a...
💻 JupyterHub: t1p.de/matextract-cpu
📚 Online book: matextract.pub
📽️ intro from @kjablonka.com! 👇
📝 Paper: pubs.rsc.org/en/content/a...
💻 JupyterHub: t1p.de/matextract-cpu
📚 Online book: matextract.pub
📽️ intro from @kjablonka.com! 👇
January 3, 2025 at 8:46 AM
Our data extraction tutorial is now online in Chem. Soc. Rev. The notebooks can be run using the #jupyter4nfdi service from #base4nfdi.
📝 Paper: pubs.rsc.org/en/content/a...
💻 JupyterHub: t1p.de/matextract-cpu
📚 Online book: matextract.pub
📽️ intro from @kjablonka.com! 👇
📝 Paper: pubs.rsc.org/en/content/a...
💻 JupyterHub: t1p.de/matextract-cpu
📚 Online book: matextract.pub
📽️ intro from @kjablonka.com! 👇
Reposted by Kevin Jablonka
Doing good science is 90% finding a science buddy to constantly talk to about the project.
November 9, 2024 at 10:53 PM
Doing good science is 90% finding a science buddy to constantly talk to about the project.
Reposted by Kevin Jablonka
10 minutes ago
I am excited to share a perspective on the much-needed topic of hashtag#safety for hashtag#selfdrivinglaboratories. As the field progresses, understanding the challenges and gaps in building safe setups will be crucial for scaling up this technology!
doi.org/10.26434/che...
I am excited to share a perspective on the much-needed topic of hashtag#safety for hashtag#selfdrivinglaboratories. As the field progresses, understanding the challenges and gaps in building safe setups will be crucial for scaling up this technology!
doi.org/10.26434/che...
Steering towards safe self-driving laboratories
The past decade has witnessed remarkable advancements in autonomous systems, such as automobiles that are evolving from traditional vehicles to ones capable of
navigating complex environments without ...
doi.org
December 23, 2024 at 5:39 PM
10 minutes ago
I am excited to share a perspective on the much-needed topic of hashtag#safety for hashtag#selfdrivinglaboratories. As the field progresses, understanding the challenges and gaps in building safe setups will be crucial for scaling up this technology!
doi.org/10.26434/che...
I am excited to share a perspective on the much-needed topic of hashtag#safety for hashtag#selfdrivinglaboratories. As the field progresses, understanding the challenges and gaps in building safe setups will be crucial for scaling up this technology!
doi.org/10.26434/che...
Reposted by Kevin Jablonka
FutureHouse is launching an independent postdoctoral fellowship program for exceptional researchers who want to apply our automated science tools to specific problems in biology and biochemistry, in collaboration with world-leading academic labs. 1/
December 19, 2024 at 3:29 PM
FutureHouse is launching an independent postdoctoral fellowship program for exceptional researchers who want to apply our automated science tools to specific problems in biology and biochemistry, in collaboration with world-leading academic labs. 1/
Reposted by Kevin Jablonka
Lot of cool stuff in here. Consistent with my working hypothesis that the main scientific utility of LLMs at the moment is plain old NLP
🎅🏼 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
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
From text to insight: large language models for chemical data extraction
The vast majority of chemical knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on m...
pubs.rsc.org
December 22, 2024 at 5:30 PM
Lot of cool stuff in here. Consistent with my working hypothesis that the main scientific utility of LLMs at the moment is plain old NLP
🎅🏼 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
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
From text to insight: large language models for chemical data extraction
The vast majority of chemical knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on m...
pubs.rsc.org
December 21, 2024 at 10:39 PM
🎅🏼 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
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
Reposted by Kevin Jablonka
A holiday treat for direct air capture of CO₂ with metal-organic frameworks 🎄 A #preprint led by @hspark1212.bsky.social & @yunsunglim.bsky.social with:
- Fine-tuned machine learning force field MACE-DAC
- Integrated simulation package DAC-SIM
chemrxiv.org/engage/chemr...
#CompChemSky #ChemSky
- Fine-tuned machine learning force field MACE-DAC
- Integrated simulation package DAC-SIM
chemrxiv.org/engage/chemr...
#CompChemSky #ChemSky
December 16, 2024 at 8:57 AM
A holiday treat for direct air capture of CO₂ with metal-organic frameworks 🎄 A #preprint led by @hspark1212.bsky.social & @yunsunglim.bsky.social with:
- Fine-tuned machine learning force field MACE-DAC
- Integrated simulation package DAC-SIM
chemrxiv.org/engage/chemr...
#CompChemSky #ChemSky
- Fine-tuned machine learning force field MACE-DAC
- Integrated simulation package DAC-SIM
chemrxiv.org/engage/chemr...
#CompChemSky #ChemSky
Reposted by Kevin Jablonka
Elucidating structures from spectra using multimodal embeddings and discrete optimization
Representations of NMR spectra contrasted against molecular graph representations. Contrastive learning used for learned database look-up -- nice!
P: chemrxiv.org/engage/chemr...
Representations of NMR spectra contrasted against molecular graph representations. Contrastive learning used for learned database look-up -- nice!
P: chemrxiv.org/engage/chemr...
December 12, 2024 at 7:32 AM
Elucidating structures from spectra using multimodal embeddings and discrete optimization
Representations of NMR spectra contrasted against molecular graph representations. Contrastive learning used for learned database look-up -- nice!
P: chemrxiv.org/engage/chemr...
Representations of NMR spectra contrasted against molecular graph representations. Contrastive learning used for learned database look-up -- nice!
P: chemrxiv.org/engage/chemr...
Reposted by Kevin Jablonka
Combining the best of two worlds, de novo sequencing and database search with the awesome Casanovo and the super-fast Rust-based Sage for #metaproteomics. Yeaha!
I have been talking about it for ages - and now it is finally out
*Orthrus: an AI-powered, cloud-ready, and open-source hybrid approach for metaproteomics*
www.biorxiv.org/content/10.1...
*Orthrus: an AI-powered, cloud-ready, and open-source hybrid approach for metaproteomics*
www.biorxiv.org/content/10.1...
Orthrus: an AI-powered, cloud-ready, and open-source hybrid approach for metaproteomics
While metaproteomics provides invaluable insight into microbial communities and functions, significant bioinformatics challenges persist due to data complexity and the limitations of database searchin...
www.biorxiv.org
December 5, 2024 at 8:16 PM
Combining the best of two worlds, de novo sequencing and database search with the awesome Casanovo and the super-fast Rust-based Sage for #metaproteomics. Yeaha!
Reposted by Kevin Jablonka
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.
Check the paper arxiv.org/abs/2411.16955 to learn more.
November 27, 2024 at 4:50 PM
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.
Check the paper arxiv.org/abs/2411.16955 to learn more.
Reposted by Kevin Jablonka
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
December 2, 2024 at 10:33 AM
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
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.
Check the paper arxiv.org/abs/2411.16955 to learn more.
November 27, 2024 at 4:50 PM
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.
Check the paper arxiv.org/abs/2411.16955 to learn more.
Reposted by Kevin Jablonka
For those of you looking for a big helping of LLMs for Thanksgiving, here you go! 🤖🦃
📝 arxiv.org/abs/2411.15221
We release 34 examples demonstrating applications of LLMs in materials science and chemistry across:
🔶molecular and material property prediction;
🔷molecular and material design;
...
📝 arxiv.org/abs/2411.15221
We release 34 examples demonstrating applications of LLMs in materials science and chemistry across:
🔶molecular and material property prediction;
🔷molecular and material design;
...
November 26, 2024 at 9:21 PM
For those of you looking for a big helping of LLMs for Thanksgiving, here you go! 🤖🦃
📝 arxiv.org/abs/2411.15221
We release 34 examples demonstrating applications of LLMs in materials science and chemistry across:
🔶molecular and material property prediction;
🔷molecular and material design;
...
📝 arxiv.org/abs/2411.15221
We release 34 examples demonstrating applications of LLMs in materials science and chemistry across:
🔶molecular and material property prediction;
🔷molecular and material design;
...
November 24, 2024 at 2:06 PM
Chemists often combine many different techniques to elucidate structures.
Adrian has been building a system that mimics this using models and genetic algorithms.
Adrian has been building a system that mimics this using models and genetic algorithms.
November 23, 2024 at 3:30 PM
Chemists often combine many different techniques to elucidate structures.
Adrian has been building a system that mimics this using models and genetic algorithms.
Adrian has been building a system that mimics this using models and genetic algorithms.