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: https://t.co/p0nfGeDNzc
Paper: https://t.co/RcZnxhmttl
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
Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence | Journal of the American Chemical Society @EPFL@ETH@ETH_DCHAB@UTKnoxvilleNews@UTKnoxville https://t.co/WhaBrPKx7j
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 .
https://t.co/S7ibrRNdxp
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 (https://t.co/RYVkt5NRYA).
Join us at the intersection of chemistry & AI. Up to 2 years. Based in Lausanne 🇨🇭
Apply: https://t.co/c3Uh1wcRjt
#ChemTwitter #MachineLearning #SynthesisPlanning #PostdocPosition
Which foundation MLIP is best suited for your application? The MLIPX framework can help you answering this question. Checkout the Paper https://t.co/YYOfLpchqP and https://t.co/ZFh037oars
#MLIPX
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
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!🧵
🚨 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: https://t.co/xdrc5LflYf
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!
b-12 (https://t.co/sUMDUAK8TT) 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!
https://t.co/waQzlnrS7z
@CatAstro_Piyush Yes, I made one, but there are for sure more :)
https://t.co/YJVbgAZeL3
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
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: https://t.co/p0nfGeDNzc
paper: https://t.co/3ZdXPgqo3Q
Here is the notebook I used to prepare the frames:
https://t.co/l9U0PQacZa
After that is just a matter of making things look pretty, with #blenderforscience for example...
Here's a tutorial on that:
https://t.co/pSTFfd6nrj
Enjoy 🫠
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🔥!
@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!
Learn how to render multiple molecules from a single multi-frame .xyz file in Blender! 🧪
Hands-on session recording from the AIChemist School: bridging explainable AI and chemistry. @SchwallerGroup
Watch here:
https://t.co/RjoTcnIdrU
More info:
https://t.co/xDEjiKtznB