Edvin Fako @efssh
Computational Chemistry and Machine Learning | previously: @SchwallerGroup @EPFL | @BASF | @TheorHetCatICIQ | scientific Illustrations when time allows scholar.google.com/citations?user… Lucerne, Switzerland Joined February 2019-
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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…
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
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 👇
For making the FLOPs count and going (far) beyond physics and chemistry, kudos, @spozdn @pschwllr 🔥
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: 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!
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-b…
@lars__schaaf After a long and meandering way :) Thank you, Lars, for sharing!
@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
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
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!
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 🤔
TheorHetCat ICIQ @TheorHetCatICIQ
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Antoni Forner-Cuenca @AntoniForner
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Lukas Sigmund @LukasMSigmund
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A @Z202306221937
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Ilyes Batatia @IlyesBatatia
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Muhammad Saad Naeem @saadnaeem_
200 Followers 218 Following Somewhere between engineering, chemistry & ML 🧑💻
Levi Sverdlov chem/ac... @sverd91
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Acta Physico-Chimica ... @ActaPhysChimSin
605 Followers 6K Following Acta Physico-Chimica Sinica (IF = 13.5), a journal from Chinese Chemical Society @ChineseChemSoc and Peking University @PKU1898, focusing on #Physical_Chemistry
حسن يتعلم💡 @Hassan_bytes
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Victor Raúl Jauja Cc... @JaujaRaul
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David Scanlon @scanlond81
5K Followers 3K Following Computational chemist - Ab initio design of new materials for future technologies - Lead Editor of @PRX_Energy. All thoughts my own
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Marooned @QM_mechanist
24 Followers 902 Following To be, or not to be, that is not the question anymore...
Tim Williams @timajwilliams
107 Followers 839 Following Member of Technical Staff @Orbital_Ind, ex Senior Data scientist working in generative @shutterstock, ex @datasine (acquired). All views my own.
Ha L. Nguyen @LacHa102
153 Followers 198 Following Assistant Professor at Tennessee Tech || Postdoc @UChicago with Prof. Laura Gagliardi || Postdoc @UCBerkeley with Prof. Omar Yaghi || Educated in Vietnam
Richard Mayors 𐤊 @RichardMayors
348 Followers 4K Following
Rees Chang @ReesChang
39 Followers 341 Following ML for materials | Final-year PhD Candidate @ UIUC | he/him
TheorHetCat ICIQ @TheorHetCatICIQ
3K Followers 994 Following Theoretical Heterogeneous Catalysis Group at ICIQ Prof. Nuria Lopez. Projects: Oh2pera and Superval. Editor CS&T
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12K Followers 2K Following Institute of Chemical Research of Catalonia is a @iCERCA centre and member of @_BIST. Chemistry that changes society
Javier Perez-Ramirez @catalysis_eth
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Fer 🚀 @gomobel
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NCCR Catalysis @NCCR_Catalysis
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Ifan Stephens @IfanStephens
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496 Followers 1K Following
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Janosh @jrib_
943 Followers 339 Following ML for materials discovery @PeriodicLabs. Prev @ Materials Project (LBNL).
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Rebecca Neeser @RebeccaNeeser
459 Followers 439 Following PhD student at LIAC (@SchwallerGroup) and LPDI @EPFL | previously @ETH Zurich and @MIT
Joaquín Soriano-Lóp... @j_sorianolopez
432 Followers 1K Following PhD in Chemistry. CDEIGENT Postdoctoral Fellow @ICMol_UV #PlanGenT #POMs #2DMaterials #Electrocatalysis #WaterOxidationCatalysis (He/Him)
Advanced Modelling La... @ManuelMelleLab
953 Followers 4K Following 💻 Simulations, materials and molecules, If you can measure it, we can compute it!💡
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1K Followers 5K Following Provost's Postdoctoral Fellow @NDCBE I Biorefining & Heterogeneous Catalysis | 2025 #CASFutureLeaders l Igbo 🇳🇬 | God over everything
Laura PHE @LauPHquimica
240 Followers 336 Following Science communication, Impact and Outreach at @ICIQchem (Chemistry 🧪💻) 'Mai deixes d'aprendre si t'atreveixes a ensenyar' De Vigo 😍 Mama de M y P
Junwu Chen @JunwuChen25
157 Followers 157 Following PhD student at LIAC (@SchwallerGroup), @EPFL Interested in machine learning for material & catalysis
Daniel Armstrong @d_armstr
64 Followers 131 Following PhD Candidate at LIAC, EPFL @SchwallerGroup. GRILL Bot 2 team member, Amazon Alexa Prize 2nd Place. 🇬🇧 in 🇨🇭
Andres M Bran @drecmb
876 Followers 779 Following CTO b12 Labs | YC S25 | https://t.co/u3rprn2qhQ Prev PhD @EPFL | @mpiMathSci. Building Crows for Chemists, Automating Synthesis 🐦⬛🚀
Theo Neukomm @TheoNeukomm
75 Followers 95 Following PhD candidate in LIAC at EPFL (@SchwallerGroup) - Machine Teacher I guess, driven by ML in chemistry and other domains of AI.
Scivetica • Scienti... @scivetica
77 Followers 261 Following Rita Clare | Scientific illustration & design | Biochemist | Sustainability + Biotech
Inside Elsevier Catal... @CatalyzeThis
901 Followers 3K Following Sharing the latest research, insights from top scientists & our journals, and exciting Catalysis breakthroughs. Tweets from Elsevier Editors #ElsevierCatalysis
Jorge Bravo Abad @bravo_abad
12K Followers 11K Following Professor @UAM_Madrid Writing on what matters in AI for Science: https://t.co/sNvjOIcqgU "IA para estudiantes de ciencias": https://t.co/Zs5o2gszjj
Alexandre Duval @ADuvalinho
1K Followers 349 Following Co-founder & CSO @Entalpic_ai | AI for materials discovery | PhD in Graph ML, ex-Mila, ex-Amazon | #AIforClimateChange, #AI4Science
Sergey Pozdnyakov @spozdn
342 Followers 517 Following Postdoc @SchwallerGroup @EFFL | Geometric deep learning on 3D point clouds for atomistic modeling
LIAC at EPFL @SchwallerGroup
2K Followers 417 Following Laboratory of Artificial Chemical Intelligence at @EPFL | led by @pschwllr | AI-accelerated discovery and synthesis | part of @NCCR_Catalysis | team-run account
Martin Siron, Ph.D. @martin_siron
363 Followers 539 Following Chemistry/Semiconductor Modeling Engineer | Ph.D. MSE @UCBerkeley | @USCViterbi Alumni | @NSFGRFP Fellow | pronouns: he/him | 🏳️🌈 in STEM
Robert Pinsler @rpinsler
636 Followers 233 Following AI for materials design at Microsoft Research AI for Science @MSFTResearch | Prev. University of Cambridge @CambridgeMLG @Cambridge_Uni. Views are my own.
Magdalena Lederbauer @maglederb
245 Followers 198 Following PhD student @MIT Chemical Engineering & Computer Science MSc ETH Chemistry @ETH_en prev ML scientist @entalpicai she/herYou might like
