Alexandre Duval

🤗⚛️ Join the @entalpic_ai Team ⚛️🤗 At Entalpic, we combine MLIP, generative models, quantum simulations and lab experiments to optimise carbon intensive industrial processes and develop the next-generation materials. ⚠️ We are specially looking for ⚠️ * (Senior and Intern)…

AI4Mat is back for NeurIPS! time to crystallize those ideas and make a solid-state submission by august 22, 2025 💪 new this year: opt-in your work for our Research Learning from Speaker Feedback program -- a new structured discussion format where spotlight presenters receive…

Thank you so much #AI4X and Singapour ! A week of interesting discussions with the AI for Material/Chemistry community, experimental lab visits, amazing talks, client meetings, fancy rooftops, and more. Concluded by our presentation of Entalpic’s AI materials discovery…

Matbench Discovery is out in Nature Machine Intelligence @ Paper: rdcu.be/esRFB Leaderboard: …tbench-discovery.materialsproject.org No better time to thank all my co-authors @RhysGoodall, @PhilippBenner2, Yuan Chiang @cyrusyc_tw, @Bowen_D_, Mark Asta, Gerbrand Ceder @cedergroup,

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT. ⚛️🔥🧪🧬

I love seeing the ongoing discussions on equivariance & energy conservation for ML Interatomic Potentials. Whether to enforce it explicitly or not, exploring the trade-off, understanding what's needed for a specific problem. Would recommend reading the thoughts of @chaitjo,…

We released the Open Molecules 2025 (OMol25) Dataset last week! 🚀🧪 OMol25 is a large (100M+) and diverse molecular DFT dataset for training machine learning models. It was a massive collaborative and interdisciplinary effort and I’m super proud of the whole team! 🙌 1/7

We didn't have the pleasure to attend @iclr_conf this year, to present our LeMat-Bulk paper - accepted in the AI4Mat workshop. But it's available here --> openreview.net/forum?id=w0AsJ… Please let us know if you have any feedback, the full version still under review in a journal🤞

The more time I spend in experimental materials labs, the more impressed I am by what we have accomplished as a civilisation — designing complex chemical processes with incomplete knowledge of underlying reaction mechanisms. The associated complexity is quite humbling tbh, but I…

Hi together, We are having our second LeMaterial community meeting tomorrow (April 10) at 6PM CET | 9AM LA 📅 We will be discussing code / paper / datasets releases + ongoing working group progress (generative models, LLMs, data) 🤩 👉 To join: meet.google.com/mwy-uydd-kvf

🚨 Job alert 🚨 @entalpic_ai is hiring a Computational Chemist to lead ML-driven material discovery for liquid-phase chemical systems -- focusing on redox-active molecules, electrolytes, and molecule-solvent interactions. You will work at the interface of ML, computational…

Thanks SmartDigicat for catalysing discussions with chemists and physicists about the challenges of digitalised chemistry. Some examples: - cost and reliability of lab equipments - standardising experimental & computational databases (check out lematerial.org effort)…

Wow ! Zurich was intense and buzzing with AI for materials discovery ! In 1 day, we 🔬Visited SwissCat+ high-throughput facilities for heterogenous catalysis 🎤Presented @entalpic_ai research, and had a super insightful discussions with ETHZ students & Jonathan Schmidt…

Busy day at the office today 🔥 Good to see Paris being an AI hub 🤗🇫🇷 With various talks on sustainabliiity, optimizing energy-intensive industrial processes, AI-driven chemistry ⚛️ Even one featuring @entalpic_ai at 2:35pm at the Junior stage — drop by to chat with the team…

This week kicked-off earlier than usual with the @CohereForAI event hosted in Paris for the AI Action Summit ! A lot of chat about LLMs, safety, regulations and open source 😍 Let me know if you are in Paris — would be happy to discuss research, especially related to AI-driven…