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Kevin Jablonka

@kjablonka.com
1.6K followers 421 following 53 posts

Trying to teach computers how to design materials. Leading a research group at FSU Jena/HIPOLE Jena. Increasing entropy since 1996.

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Kevin Jablonka @kjablonka.com · 23/04/2026
When an "AI scientist" produces a result, is that knowledge? Philosophers I taught last semester kept reminding me: knowledge is justified true belief. The process matters. New preprint: "AI scientists produce results without reasoning scientifically." 25,000+ runs.
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Manuel Ortuno @chemortuno.bsky.social · 13/12/2025
Congratulations to Dr. Hiep Le for her PhD at @ciqus.bsky.social! I am very proud of her 😁
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Jorge Bravo Abad @bravo-abad.bsky.social · 21/05/2025
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
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?
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Kevin Jablonka @kjablonka.com · 17/03/2025
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
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Jablonka Lab (Lab for AI for Materials) @jablonkagroup.bsky.social · 11/03/2025
🚀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
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Kevin Jablonka @kjablonka.com · 06/03/2025
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
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Chemical Society Reviews @chemsocrev.rsc.org · 06/03/2025
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...
pubs.rsc.org
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...
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Alán Aspuru-Guzik @aspuru.bsky.social · 24/01/2025
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
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Andrew White 🐦‍⬛ @andrew.diffuse.one · 21/01/2025
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
diffuse.one
andrew white's blog.
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Gianni De Fabritiis @gdefabritiis.bsky.social · 21/01/2025
Interested in reasoning agents? t.co/Ax9RtOLDCG @andrew.diffuse.one
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Chris Oostenbrink @mms-boku.bsky.social · 17/01/2025
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
biotop.boku.ac.at
BioToP stands for "Biomolecular Technology of Proteins" and aims in interdisciplinary training of PhD students.
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Kevin Jablonka @kjablonka.com · 16/01/2025
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.
forms.fillout.com
Join LAMA
Made with Fillout, the best way to make forms, surveys and quizzes your audience will answer.
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Pepe Márquez @pepe-marquez.bsky.social · 03/01/2025
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! 👇
pubs.rsc.org
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...
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Reposted by Kevin Jablonka
Itai Yanai @itaiyanai.bsky.social · 09/11/2024
Doing good science is 90% finding a science buddy to constantly talk to about the project.
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Alán Aspuru-Guzik @aspuru.bsky.social · 23/12/2024
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...
doi.org
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 ...
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Sam Rodriques @sgrodriques.bsky.social · 19/12/2024
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/
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Grant Rotskoff @grant.rotskoff.cc · 22/12/2024
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
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Kevin Jablonka @kjablonka.com · 21/12/2024
🎅🏼 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
pubs.rsc.org
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...
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Aron ⇋ e⁻ @aronwalsh.github.io · 16/12/2024
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
A schematic of gas adsorption in a porous solid along with a plot of heat of adsorption for CO₂ vs H₂0
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Günter Klambauer @gklambauer.bsky.social · 12/12/2024
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...
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Thilo Muth @drmuth.bsky.social · 05/12/2024
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!
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Kevin Jablonka @kjablonka.com · 27/11/2024
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.
arxiv.org
Probing the limitations of multimodal language models for chemistry and materials research
Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from literature review to...
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Philippe Schwaller @pschwllr.bsky.social · 02/12/2024
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
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Kevin Jablonka @kjablonka.com · 27/11/2024
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.
arxiv.org
Probing the limitations of multimodal language models for chemistry and materials research
Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from literature review to...
0237
Reposted by Kevin Jablonka
Ben Blaiszik @benblaiszik.bsky.social · 26/11/2024
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; ...
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Kevin Jablonka @kjablonka.com · 24/11/2024
I'm learning materials according to mine. Thanks, @morinryan.bsky.social for creating this service!
Word cloud generated using scholargoggler.com visualizing my papers.
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Kevin Jablonka @kjablonka.com · 23/11/2024
Chemists often combine many different techniques to elucidate structures. Adrian has been building a system that mimics this using models and genetic algorithms.
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Ben Blaiszik @benblaiszik.bsky.social · 22/11/2024
Quick introduction. 👋 Here are some things I do: 🤖 Use AI/ML to supercharge science - from analysis to prediction, to automation 🔨 Build data infra so researchers can do more science with less overhead 🌟 Contribute to open code, data, and science 🤝 Build communities for modern research.
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Marwin Segler @marwinsegler.bsky.social · 21/11/2024
GZIP is all you need?
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Kevin Jablonka @kjablonka.com · 22/11/2024
A very cool article about our ChemBench benchmark (arxiv.org/abs/2404.01475).
arxiv.org
Are large language models superhuman chemists?
Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only...
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