FAIR Chemistry (@OpenCatalyst) / X

FAIR Chemistry

212 posts

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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FAIR Chemistry
@OpenCatalyst
May 20, 2024
Introducing fairchem - our revamped codebase consolidating our AI modeling efforts in chemistry and materials science. fairchem makes it easy to interface with our data, models, demos, and applications - including an easy to use ASE calculator: github.com/FAIR-Chem/fair…
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FAIR Chemistry
@OpenCatalyst
Jun 21, 2022
We’re very excited to release the Open Catalyst 2022 (OC22) Dataset: Oxide Electrocatalysis! Paper: arxiv.org/abs/2206.08917 Dataset: github.com/Open-Catalyst-… Blog: ai.facebook.com/blog/accelerat… 1/n
FAIR Chemistry
@OpenCatalyst
Nov 14, 2023
Announcing the Open Catalyst Intro video series! Want to learn more about how we can help mitigate climate change through advances in AI and chemistry? We’re creating a video series to help AI researchers get up to speed in this exciting research area!
youtube.com
Open Catalyst Intro Series
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FAIR Chemistry
@OpenCatalyst
May 14, 2024
We are excited to share CatTSunami: arxiv.org/abs/2405.02078! We show that a zero-shot application of machine learning models trained only on OC20 can calculate a transition state with 91% accuracy in less than a minute.
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FAIR Chemistry
@OpenCatalyst
Sep 11, 2023
A month back, we released the Open Catalyst demo, enabling adsorption energy calculations ~1000x faster than DFT using ML potentials: open-catalyst.metademolab.com Today we’re publishing two case studies of how the demo can accelerate research in catalyst discovery! 🧵
GIF
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FAIR Chemistry
@OpenCatalyst
May 6, 2024
Equivariant models have become a natural choice for modeling atomic systems. Check out our latest video to learn more!
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FAIR Chemistry
@OpenCatalyst
Jun 16, 2022
We’re very excited to announce the 2nd Open Catalyst Challenge at NeurIPS 2022!
Open Catalyst Challenge
From opencatalystproject.org
FAIR Chemistry
@OpenCatalyst
Jun 27, 2023
📢We're thrilled to announce the 3rd Open Catalyst Challenge @NeurIPSConf 2023! This year's focus: computing adsorption energy — which builds on our past challenges and moves closer to practical applications. Visit our website to learn more! opencatalystproject.org/challenge.html 🧵1/8
Open Catalyst Challenge
From opencatalystproject.org
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FAIR Chemistry
@OpenCatalyst
Oct 13, 2023
Today, we're releasing ocpapi, a python client for accessing the API powering the Open Catalyst Demo.
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FAIR Chemistry
@OpenCatalyst
Jul 27, 2023
We’re releasing a demo for calculating adsorption energies using Open Catalyst models. You can pick a catalyst and an adsorbate, and it enumerates starting configurations to run structural relaxations from to find the global energy minimum. open-catalyst.metademolab.com
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FAIR Chemistry
@OpenCatalyst
Apr 22, 2024
Check out the latest installment in the Open Catalyst Intro Series!
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FAIR Chemistry
@OpenCatalyst
Jun 2, 2022
We're excited to bring the 2nd edition of the Open Catalyst Challenge @NeurIPSConf 2022! Stay tuned for more details. neurips.cc/Conferences/20…
FAIR Chemistry
@OpenCatalyst
Dec 21, 2023
The Open Catalyst Challenge results are in and we have our winners 🏆🎉: 🥇Casual AI from the University of Adelaide 🥈The Italian Job from the Italian Institute of Technology See the full results here opencatalystproject.org/challenge.html 🧵 1/5
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FAIR Chemistry
@OpenCatalyst
May 15, 2024
Wrapping up the Open Catalyst Intro Series (for now) - how do we evaluate models and address open problems that still remain youtu.be/DYyTYcwaHUk?si… If you'd like to see a deep dive on a topic that wasn't already covered, we are always open for feedback!
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