Edvin Fako

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/autoadsor… Paper: pubs.acs.org/doi/10.1021/ac…

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 pubs.acs.org/doi/10.1021/ja…

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

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/nnxVE3RcPpus #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 iopscience.iop.org/article/10.108… and github.com/basf/mlipx #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

For making the FLOPs count and going (far) beyond physics and chemistry, kudos, @spozdn @pschwllr 🔥

🚨 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…

Efficient parametrization of complex surface structures with autoadsorbate: github.com/basf/autoadsor…

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!

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!

@lars__schaaf After a long and meandering way :) Thank you, Lars, for sharing!

Super practical tool for placing adsorbates on surfaces! Quick and exhaustive. Great to see it out @efssh

@CatAstro_Piyush Yes, I made one, but there are for sure more :) youtube.com/watch?v=aqolcc… 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

@efssh Any good tutorials to take xyz coordinates stored in a file to awesome viz like these? I started learning blender but don't know how to make these molecular animations.

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/autoadsor… paper: tinyurl.com/yfbxnbds

@CatAstro_Piyush Exactly :)

@efssh These animations look 😎 awesome! Are you using blender?

Here is the notebook I used to prepare the frames: github.com/basf/autoadsor… 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=aqolcc… 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!

@efssh @SchwallerGroup github.com/BradyAJohnston… ?

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: youtube.com/watch?v=aqolcc… More info: github.com/schwallergroup…

@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 🤔

@efssh @SchwallerGroup How about isosurfaces like cube files?