RGB Lab @ MIT @RGBLabMIT
Official Twitter for the Gómez-Bombarelli group @MIT_DMSE | We use atomistic simulations and ML for accelerated materials design | Managed by group members gomezbombarelli.mit.edu Cambridge, MA Joined October 2022-
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Our new work achieves native multimodality over language and atomistic structure. The paradigm unlocks crystal property prediction, generation, and optimization as instructed by text!
Introducing Atomistic Language Models (ALMs), a new paradigm to unify atomistic understanding, materials generation, and natural language. ALMs set the SoTA on crystal structure prediction, de novo generation, and editing materials as instructed by text.
Thrilled to announce the final preprint of my PhD! We introduce PackFlow, a flow matching method for generative molecular crystal structure prediction, and post-trained via reinforcement learning on MLIP energies and forces. Paper: arxiv.org/abs/2602.20140 @RGBLabMIT
📢New Article alert! @elton_pan_, @OlivettiGroup, @RGBLabMIT, @mit_romangroup, and colleagues from @mit_dmse, @MITChemE and @ITQ_UPVCSIC develop DiffSyn, a generative approach for predicting materials synthesis recipes. nature.com/articles/s4358… 🔓rdcu.be/e1ViT
We'll be giving a public talk about this work tomorrow, January 28, at 11:30 AM ET (8:30 AM PT, 4:30 PM GMT)! It'll be hosted by LeMaterial, an initiative from @entalpic_ai and @huggingface. We'd love to see you there! 🔗meet.google.com/hcg-szpf-ibh 📅 shorturl.at/aL6FR
This paper shows that wildly different AI models for molecules, materials, and proteins are independently learning the same underlying representation of matter suggesting we’re converging on a shared physics-grounded “latent reality” that proves scientific foundation models
Scientific foundation models are converging to a universal representation of matter. Come chat with us at #NeurIPS! We (@SoojungYang2 @RGBLabMIT) have an oral spotlight at the #NeurIPS #UniReps workshop and will also poster at #AI4Mat. 🖇️: arxiv.org/pdf/2512.03750 🧵(1/5)
OK now we are out go follow us here; bsky.app/profile/rgblab…
We also find that previously-parameterized classical potentials model two separate anion polarization states that drastically influence resulting lithium solvation and transference.
Our work on "End-To-End Learning of Classical Interatomic Potentials for Benchmarking Anion Polarization Effects in Lithium Polymer Electrolytes" is out now in Chemistry of Materials! pubs.acs.org/doi/10.1021/ac…
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…
Slightly less surprising than you'd think. We ran into the same wall three years ago iopscience.iop.org/article/10.108…
The surprising ineffectiveness of molecular dynamics coordinates for predicting bioactivity with machine learning 1. The study challenges the assumption that molecular dynamics (MD)-derived coordinates are superior for machine learning-based bioactivity predictions, revealing
📢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
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…
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
Instead of the typical (somewhat technical) lecture, we discussed a couple of papers, including a favorite J. Chem. Ed. activity of mine: "Chemistry from Telephone Numbers: The False Isokinetic Relationship." It's a lot of fun. Do check it out. 2/3 pubs.acs.org/doi/abs/10.102…
MERGED NETS 💎📄 I can’t describe 350+ new nets in 280 signs, so just watch the animation & read our new paper in @ScienceMagazine 👨🎨💎👨🔬 with @Eddaoudi_FMD3. In short, we merge nets together and get new topologies perfect for designing mix-ligand #MOFs. science.org/doi/10.1126/sc…
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
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
Code💻: github.com/liusulin/DDPD HuggingFace paper page 📰: huggingface.co/papers/2410.06… Shout out again to my amazing collaborators 🙌🙌🙌 and @thjashin for insightful discussion ❤️❤️❤️! (11/11)
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/ @junonam_ @AndrewC_ML @HannesStaerk @xuyilun2 Tommi Jaakkola @RGBLabMIT
Final group photo of the @cecamEvents workshop on "Advances in catalytic reactivity simulations under operando conditions"! Thanks to all participants for your valuable contributions and stimulating discussions and to @IITalk @fondazione_fair for support & CASALE SA for sponsor
Andrew White 🐦�... @andrewwhite01
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Haoxuan (Steve) Chen @haoxuan_steve_c
1K Followers 4K Following Ph.D. @Stanford; B.S. @Caltech; ML Intern @Apple @AmazonScience @NECLabsAmerica; Algo Design, Theory & Application of Diffusion Model/LLM/GenAI
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382 Followers 7K Following A fractal mind, trying to find self similarities in the world. MSc biology'24 @AshokaUniv
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16 Followers 160 Following Building the OS for research labs @ Orbitl | Scientists deserve better tools | Materials scientist turned founder
Andrew White 🐦�... @andrewwhite01
33K Followers 2K Following Automating science. Cofounder @EdisonSci. Cofounder @FutureHouseSF. Prof of chem eng @UofR (on sabbatical).
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9K Followers 597 Following Computational chemist at the University of Copenhagen. PChem Editor-in-Chief @PeerJChemistry. #compchem
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8K Followers 3K Following Assistant Professor at @Princeton. Quantum-chemical engineer.
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23K Followers 6K Following Principal Researcher in BioML @MSFTResearch (@MSRNE). He/him/他. 🇹🇼
Frank Noe @FrankNoeBerlin
13K Followers 571 Following Scientist, #MachineLearning and #AI for the Sciences (esp. Physics/Chemistry). Scuba Diver and Traveler.
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3K Followers 927 Following Assistant Professor of Digital Chemistry at @ETH_DCHAB. Leader of the @DCL_ETHZ. Making chemistry more sustainable within @NCCR_Catalysis. Views my own.
Connor W. Coley @cwcoley
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Olexandr Isayev 🇺�... @olexandr
10K Followers 4K Following #CompChem Prof @CMU_Chem. Connecting chemical sciences with AI & #MachineLearning. #tarheels fan. Care:#design, #photography #Ukraine #cats🐈 Rants are mine
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1K Followers 506 Following The Muddy is an on campus pub at MIT for students, alumni, staff and faculty. Age identification (US issued ID or passport) of 21+ years and MIT ID is required.
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Aziz Lab @TheAzizLab
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