FAIR Chemistry @OpenCatalyst
AI for chemistry and material science @AIatMeta. Previously known as Open Catalyst Project. opencatalystproject.org Joined June 2021-
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@steenblikrs @KevinKaichuang @JeffGuo__ @ML_Chem @CHEMICALMlRACLE @ML_Chemistarip Definitely check out our demo - huggingface.co/spaces/faceboo…! Definitely not a production tool and more so educational. But it provides code snippets for someone to reproduce at scale.
The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N
Introducing the newest members to the family - OMol25 and UMA. Check them out below!
Excited to share our latest releases to the FAIR Chemistry’s family of open datasets and models: OMol25 and UMA! @AIatMeta @OpenCatalyst OMol25: huggingface.co/facebook/OMol25 UMA: huggingface.co/facebook/UMA Blog: ai.meta.com/blog/meta-fair… Demo: huggingface.co/spaces/faceboo…
For existing MLIPs, lower test errors do not always translate to better performance in downstream tasks. We bridge this gap by proposing eSEN -- SOTA performance on compliant Matbench-Discovery (F1 0.831, κSRME 0.321) and phonon prediction. arxiv.org/abs/2502.12147 1/6
Today we're excited to introduce OCx24 - an experimental catalyst dataset aimed to help bridge the gap between computational and experimental results. Read more below! Paper: arxiv.org/abs/2411.11783 Dataset: github.com/FAIR-Chem/fair… Blogpost: ai.meta.com/blog/open-cata…
Excited to unveil OCx24, a two-year effort with @UofT and @VSPARTICLE! We've synthesized and tested in the lab hundreds of metal alloys for catalysis. With 685 million AI-accelerated simulations, we analyzed 20,000 materials to try and bridge simulation and reality. Paper:
I’m excited to share our latest work on generative models for materials called FlowLLM. FlowLLM combines Large Language Models and Riemannian Flow Matching in a simple, yet surprisingly effective way for generating materials. arxiv.org/abs/2410.23405 @bkmi13 @RickyTQChen @bwood_m
Our team at FAIR is looking for research interns in 2025. We work on a range of AI for chemistry topics from applied projects to machine learning potentials and generative models. If you are interested please apply and don’t hesitate to reach out! metacareers.com/jobs/124365935…
and of course huge thanks to @jrib_ for their help and effort with the …tbench-discovery.materialsproject.org
Work by @lbluque, @mshuaibii, @xiangfu_ml, @bwood_m, @csmisko, Meng Gao, @ammarhrizvi, C. Lawrence Zitnick, @zackulissi Get in touch to share your experience and feedback!
Introducing Meta’s Open Materials 2024 (OMat24) Dataset and Models! All under permissive open licenses for commercial and non-commercial use! Paper: arxiv.org/abs/2410.12771 Dataset: huggingface.co/datasets/fairc… Models: huggingface.co/fairchem/OMAT24 🧵1/x
Come work with us on the FAIR Chemistry team! Roles: - Postdoc: metacareers.com/jobs/119414675… - Research interns: metacareers.com/jobs/124365935… Reach out if you have any questions and help spread the word!
Work by @KareemAbdelmaq3 @mshuaibii @AdeeshKolluru Raffaele Cheula and @johnkitchin
Before using an adsorption energy model, one should be aware of surface reconstructions that can impact results. Alternatively, total energy models are more robust models to surface reconstructions that still work on par with existing adsorption energy models
Interesting new work led by the @johnkitchin group exploring the sources of error in OC20. pubs.rsc.org/en/content/art… Highlights in this thread.
Yann LeCun @ylecun
1.2M Followers 788 Following Professor at NYU & Executive Chairman at AMI Labs. Ex-Chief AI Scientist at Meta. Researcher in AI, Machine Learning, Robotics, etc. ACM Turing Award Laureate.
横山トモヤス｜... @yoko_materialDX
7K Followers 805 Following パナソニック ホールディングス株式会社 シニアリードリサーチャー｜素材×DX（#マテリアルズインフォマティクス ）によるクリーンエネルギー材料の研究開発｜社会人博士課程修了｜計算材料科学、第一原理計算、機械学習｜その他の情報は個人HPへ｜会社の研修がきっかけで始めました｜発信内容は個人見解ですのでご了承ください
Zack Ulissi @zackulissi
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Tian Xie @xie_tian
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Johannes Gasteiger, n... @gasteigerjo
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Machine Learning: Sci... @MLSTjournal
9K Followers 10K Following A multidisciplinary, #openaccess journal devoted to the application and development of #machinelearning for the sciences. Published by @IOPPublishing.
Brandon Wood @bwood_m
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Muhammed Shuaibi @mshuaibii
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Michael Bronstein @mmbronstein
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Olexandr Isayev 🇺�... @olexandr
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Victor Bridges-Ruiz, ... @vbridgesruiz
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Guoqing Liu @fiberleif
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Tuneer Majumder @tuneer07
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AI at Meta @AIatMeta
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Zack Ulissi @zackulissi
2K Followers 117 Following Opinions are my own and not the views of my employer.
Brandon Wood @bwood_m
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Muhammed Shuaibi @mshuaibii
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Muratahan Aykol @draykol
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Devi Parikh @deviparikh
27K Followers 128 Following Co-CEO @yutori_ai. https://t.co/zD3StYi8db. Previously: Senior Director, GenAI & FAIR at Meta, Associate Professor at Georgia Tech.
Aditya Grover @adityagrover_
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Jehad Abed @jehad__abed
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Lui BL @lbluque
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Thibaut Lavril @LavrilThibaut
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ACS Catalysis @ACSCatalysis
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Nature Catalysis @NatureCatalysis
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NeurIPS Conference @NeurIPSConf
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Carnegie Mellon Chemi... @CMU_ChemE
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Adeesh Kolluru @AdeeshKolluru
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Janice Lan @lanjanice
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Anuroop Sriram @anuroopsriram
521 Followers 5K Following AI for Science. Founding AI Researcher @ProjectPrometheus. Prev: led AI for Science (UMA, Open Catalyst), fastMRI & Speech @Meta FAIR, DeepSpeech 2 @Baidu.You might like
