🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

🎉 We're thrilled to announce our 1st class of MolSSI Faculty Fellows, who will collaborate with us over the next 2 years to create cutting-edge curricular resources, integrating programming, data, & computational education into their courses. Welcome! 👏 molssi.org/fellowship/202…

🚨 New release! Our VSSR-MC code for sampling material surface reconstructions at the atomic scale is now more modular, readable, and user-friendly. 🔧✨ Check out the code on GitHub: github.com/learningmatter… Paper: rdcu.be/ds0hG Feedback and contributions welcome!

📢 New preprint alert! Our latest work RGB Lab @ MIT, “Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks,” is out on arXiv: arxiv.org/abs/2409.13851 ⚛️ Chemical ordering in crystalline materials, ranging from well-ordered elemental arrangements to

Please help repost and spread the word. 🙏 My research group at UBuffalo's Materials Design & Innovation (UBuffalo Engineering and Applied Sciences & Arts and Sciences | University at Buffalo) is recruiting multiple graduate students! ubwp.buffalo.edu/jiayu-peng-lab… If you are interested in combining 🤖 data science and machine learning with ⚛️

Final group photo of the CECAM workshop on "Advances in catalytic reactivity simulations under operando conditions"! Thanks to all participants for your valuable contributions and stimulating discussions and to IIT FondazioneFAIR for support & CASALE SA for sponsor

Discrete generative models use denoisers for generation, but they can slip up. What if generation *isn’t only* about denoising?🤔 Introducing DDPD: Discrete Diffusion with Planned Denoising🤗🧵(1/11) w/ Juno Nam Andrew Campbell Hannes Stärk Yilun Xu Tommi Jaakkola RGB Lab @ MIT

Code💻: github.com/liusulin/DDPD HuggingFace paper page 📰: huggingface.co/papers/2410.06… Shout out again to my amazing collaborators 🙌🙌🙌 and Jiaxin Shi for insightful discussion ❤️❤️❤️! (11/11)

In tomorrow’s Wulff Lecture, DMSE’s Professor Antoine Allanore will explore greener iron and steel production processes, highlighting innovations that use electricity instead of carbon. October 23 | 4 pm | 6-120 buff.ly/40gaUHS

Applying to DMSE? The DMSE Application Assistance Program (DAAP) offers support for students from underrepresented groups in science and engineering. You’ll be paired with a grad student mentor to guide you through the application process. Apply by Nov 1. buff.ly/4fd3CsI

MERGED NETS 💎📄 I can’t describe 350+ new nets in 280 signs, so just watch the animation & read our new paper in Science Magazine 👨‍🎨💎👨‍🔬 with Prof. Eddaoudi_FMD3. In short, we merge nets together and get new topologies perfect for designing mix-ligand #MOFs. science.org/doi/10.1126/sc…

I will always upvote bogus enthalpy-entropy compensation. My thesis advisor, J Casado, loved this paper. I remember doing the calculations in undergrad kinetics class some 20 years ago

Zero-shot extrapolation for out-of-distribution (OOD) chemical property prediction is an important step towards high-performance materials discovery. Check out our spotlight at the #NeurIPS AI for Accelerated Materials Design Workshop! openreview.net/pdf?id=HkfnueE…

📢New preprint out! We constrain the molecular generation space to follow the "symmetry" of patented molecules that are likely to be synthesizable. Achieved with "symmetry-aware" fragment decomposition, and a constrained Monte Carlo Tree Search generator. arxiv.org/abs/2410.08833

Slightly less surprising than you'd think. We ran into the same wall three years ago iopscience.iop.org/article/10.108…

We're out. So long, and thanks for all the fish Group's Bluesky bsky.app/profile/rgblab… Rafa's LinkedIn linkedin.com/in/rgbombarell…