@efssh

Computational Chemistry and Machine Learning | previously: @SchwallerGroup @EPFL | @BASF | @TheorHetCatICIQ | scientific Illustrations when time allows

 Lucerne, Switzerland
scholar.google.com/citations?user=qcIwmagAAAAJ&hl=en
Joined February 2019
  • Tweets145
  • Following316
  • Followers316
24Media
AutoAdsorbate is out in @ACSCatalysis! Simple Heuristics for Advanced Sampling of Reactive Species on Surfaces We demonstrate how to get a holistic and unbiased picture of surface reactive species energetics. Code: github.com/basf/autoadsorbat… Paper: pubs.acs.org/doi/10.1021/acs…
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Edvin Fako retweeted
Kostas Vogiatzis@VogLabFeb 23
We are very excited to share our new perspective article on AI for chemical reactivity and catalysis, available now in JACS! This is the outcome of a wonderful discussion with experts in this field #Compchem #MachineLearning #RealTimeChem #Cheminformatics
J. Am. Chem. Soc.@J_A_C_SFeb 21
Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence | Journal of the American Chemical Society @EPFL @ETH @ETH_DCHAB @UTKnoxvilleNews @UTKnoxville pubs.acs.org/doi/10.1021/jac…

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

Abstract. Artificial intelligence (AI) and machine learning (ML) are rapidly reshaping the landscape of computational chemistry, offering new opportunities

pubs.acs.org
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Edvin Fako retweeted
J. Am. Chem. Soc.@J_A_C_SFeb 21
Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence | Journal of the American Chemical Society @EPFL @ETH @ETH_DCHAB @UTKnoxvilleNews @UTKnoxville pubs.acs.org/doi/10.1021/jac…

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

Abstract. Artificial intelligence (AI) and machine learning (ML) are rapidly reshaping the landscape of computational chemistry, offering new opportunities

pubs.acs.org
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Thrilled to share our new work MatInvent, a general and efficient reinforcement learning workflow that optimizes diffusion models for goal-directed crystal generation. Thanks to @JeffGuo__ , @efssh , @pschwllr , @SchwallerGroup , @NCCR_Catalysis . arxiv.org/abs/2511.03112

Accelerating inverse materials design using generative diffusion...

Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and substantial labeled...

arxiv.org
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Exciting postdoc opportunity in the @SchwallerGroup at EPFL! We're hiring a postdoc to advance ML-driven synthesis planning after Zlatko Joncev’s successful exit to co-found B-12 (YC '25) 🚀 Work on: - LLMs for strategic synthesis planning - Chemical reasoning at scale - Building the next-gen framework for retrosynthesis Our recent preprint shows that LLMs can guide synthesis planning with natural-language strategies — combining AI reasoning with traditional chemical tools (arxiv.org/abs/2503.08537). Join us at the intersection of chemistry & AI. Up to 2 years. Based in Lausanne 🇨🇭 Apply: forms.fillout.com/t/nnxVE3Rc… #ChemTwitter #MachineLearning #SynthesisPlanning #PostdocPosition
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Which foundation MLIP is best suited for your application? The MLIPX framework can help you answering this question. Checkout the Paper iopscience.iop.org/article/1… and github.com/basf/mlipx #MLIPX

MLIPX: machine-learned interatomic potential eXploration

MLIPX: machine-learned interatomic potential eXploration, Zills, Fabian, Agarwal, Sheena, Goncalves, Tiago J, Gupta, Srishti, Fako, Edvin, Han, Shuang, Britta Mueller, Imke, Holm, Christian, De,...

iopscience.iop.org
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Check out the fantastic entries, adsKRK and DynoAgent, from the @SchwallerGroup's LLMs for Materials and Chemistry Applications Hackathon team! From heterogeneous catalysis to proteins - MD simulations made simple and explainable 🚀 @efssh @XuanVuNguyen18 @6ojaHa Ryo, Salomé, Cassandra, and Jeremy. Proud of you! Thanks for the global organisation, @BenBlaiszik! #LLMHackathon #AIMat #AIChem
Xuan-Vu Nguyen@XuanVuNguyen1812 Sep 2025
You don’t like molecular dynamics? We get it. That’s why at this year’s LLM hackathon for Chemistry and Materials Science, we built not one, but ✨two✨ AI agents for molecular dynamics 👇
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For making the FLOPs count and going (far) beyond physics and chemistry, kudos, @spozdn @pschwllr 🔥
Sergey Pozdnyakov@spozdn10 Sep 2025
High-dimensional linear mappings, or linear layers, dominate both the parameter count and inference cost in most deep learning models. We propose a general-purpose drop-in replacement with a substantially better capacity - inference cost ratio. Check it out!🧵
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🚨 PhD & Postdoc positions in Computational Chemistry 🚨 Funded by SNSF + ERC Starting Grant in my group @unifrChemistry (Fribourg 🇨🇭). Focus: ML × DFT (method development & applications). Please RT 🙏 📄 Info & apply: unifr.ch/chem/en/assets/publ…
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Efficient parametrization of complex surface structures with autoadsorbate: github.com/basf/autoadsorbat…

GitHub - basf/autoadsorbate: Chemical intuition for surface science in a package.

Chemical intuition for surface science in a package. - basf/autoadsorbate

github.com
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Psi-k @Psik_Network was intense & inspiring! Great to meet new & old faces (finally in 3D, not just 2D 😅)! Loved sharing our work on reactive interfaces on the big stage. Hope our ideas help make sampling complex interfaces a bit easier. Soon more to come from @SchwallerGroup!
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There is a lot of passion, knowledge, and experience that @ZJoncev @drecmb bring, and it is well reflected in the video! Congrats on the launch!
Y Combinator
@ycombinator31 Jul 2025
b-12 (b12-labs.com) is building AI agents that help chemists design experiments and automatically run them on lab robots. They turn months of manual chemistry work into minutes of automated execution. Congrats on the launch @drecmb & @ZJoncev! ycombinator.com/launches/O3V…
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Replying to @lars__schaaf
After a long and meandering way :) Thank you, Lars, for sharing!
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Replying to @CatAstro_Piyush
Yes, I made one, but there are for sure more :) youtube.com/watch?v=aqolcc8Y… The trick I used was to prepare a xyz trajectory, with aads and ase.mep interpolate. You can find the notebook on git ;) For more inspiration check out @bradyajohnston

Blender For Science: Rendering Multiple Molecules from a Single XYZ...

[AIChemist Hands-on Session]Rendering Multiple Molecules from a Si...

youtube.com
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Replying to @CatAstro_Piyush
Exactly :)
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Here is the notebook I used to prepare the frames: github.com/basf/autoadsorbat… After that is just a matter of making things look pretty, with #blenderforscience for example... Here's a tutorial on that: youtube.com/watch?v=aqolcc8Y… Enjoy 🫠
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The idea of what was suposed to be a slide... Surface atoms: easy to see, hard to define: - Z-cutoff? Too blunt. - Coordination? Needs finesse. - CatKit/Pymatgen? Powerful but opaque. Surface roughness & reconstructions don't care. Neither does 🔥AutoAdsorbate🔥!
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Started with some slides for AutoAdsorbate-ended up with an animated deep dive into surface site detection. It works on any surface, no bulk symmetry needed. Here’s what this one-liner really does: s=Surface(slab211) code: github.com/basf/autoadsorbat… paper: tinyurl.com/yfbxnbds
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Replying to @bradyajohnston @SchwallerGroup
Hey Brady, I had my eye on your work for a long time (heard of you through Joe's community showcase). Still haven't had time to dig in, but I'm looking forward to that!
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Replying to @nuno_bandeira @SchwallerGroup
Not sure if there is an out of the box way to do it, but certainly there is a way. Maybe a nice weekend project 🤔
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