AI for chemistry and material science @AIatMeta. Previously known as Open Catalyst Project.
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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/fairche…
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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-Pro…
Blog: ai.facebook.com/blog/acceler…
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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!
piped.video/playlist?list=PL…
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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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A month back, we released the Open Catalyst demo, enabling adsorption energy calculations ~1000x faster than DFT using ML potentials: open-catalyst.metademolab.co…
Today we’re publishing two case studies of how the demo can accelerate research in catalyst discovery!
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Equivariant models have become a natural choice for modeling atomic systems. Check out our latest video to learn more!
piped.video/watch?v=Y6JwgqAQ…
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We’re very excited to announce the 2nd Open Catalyst Challenge at NeurIPS 2022!
opencatalystproject.org/chal…
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📢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/chal…
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Today, we're releasing ocpapi, a python client for accessing the API powering the Open Catalyst Demo.
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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.co…
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Check out the latest installment in the Open Catalyst Intro Series!
piped.video/watch?v=HpZDHZuK…
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We're excited to bring the 2nd edition of the Open Catalyst Challenge @NeurIPSConf 2022! Stay tuned for more details.
neurips.cc/Conferences/2022/…
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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/chal…
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Wrapping up the Open Catalyst Intro Series (for now) - how do we evaluate models and address open problems that still remain piped.video/DYyTYcwaHUk?si=mACc…
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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📢 The test set for this year's Open Catalyst Challenge is now available! 🚀 Download links are waiting for you on the challenge website: opencatalystproject.org/chal…. Submissions are open until Oct. 13th. Best of luck to all participants! We can't wait to see your innovations! 👏
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🔥 OCP v0.0.3 Release 🔥
We're excited to share the latest release of the OCP repo. We include new SOTA models, additional data, utility scripts, and loads of performance improvements. Highlights in the thread below!
Details: github.com/Open-Catalyst-Pro…
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The Open Catalyst Project is now on YouTube! We'll be uploading all our relevant talks, presentations, challenges, and tutorials - starting with the most recent NeurIPS 2021 Open Catalyst Challenge!
Check us out:
piped.video/channel/UCjd7RdS…
Discussion forum: discuss.opencatalystproject.…
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ODAC now published in @ACSCentSci!
Newly published today in @ACSCentSci — Meta and @GeorgiaTech researchers released a dataset + SOTA AI models to help accelerate research on Direct Air Capture — a key technology to combat climate change ➡️ go.fb.me/eojy3k
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NeurIPS 2021: Open Catalyst Challenge!
Details: opencatalystproject.org/chal…
Discussion Forum:discuss.opencatalystproject.…
Leaderboard: opencatalystproject.org/lead…
We are launching the Open Catalyst Challenge, an open AI research competition to build new machine learning models that will help scientists discover new catalysts for efficient, economical green energy storage.
Learn more: ai.facebook.com/blog/open-ca…
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Get ready for the 2023 Open Catalyst Challenge! 🚀
📅 Test dataset drops in ~3 weeks (Sept. 20) with submissions due in 5 weeks (Oct. 6)
🍊For ideas/low hanging fruit check out the overview video piped.video/KFBFvLk3WVI?si=UIcp… or visit office hours
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The concluding event for this year's Open Catalyst Challenge at #NeurIPS2022 will take place online on Dec. 8, 1pm PT.
We have an exciting set of talks by the winners, and guest speakers Gábor Csányi and Yoshua Bengio. Hope to see you there!
Details: opencatalystproject.org/chal…
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The NeurIPS 2021 Open Catalyst Challenge test split is now available! Submissions will be accepted between now and October 6, 2021. Good luck!
opencatalystproject.org/chal…
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We will be going over the recent OC22 dataset and models over a Zoom call tomorrow at 10 AM PT. There will also be time for an open discussion and Q&A.
Zoom link: cmu.zoom.us/j/94860378403?pw…
Please join us (and help spread the word)!
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🤔 Have questions about the 2023 Open Catalyst Challenge? We've got answers!
📆 Join our weekly office hours starting 7/20:
- Wednesdays, 9-10am PT
- Thursdays, 5-6pm PT
🚀 Tune in on 7/20 and 7/26 for an overview and tips!
🔗 Zoom link available here: bit.ly/3DfMO3b
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📢 We are finalizing the details of this year's Open Catalyst Challenge @NeurIPSConf. More details in the coming weeks!
Building on previous challenges, this year we’ll be moving a step closer to practical catalyst discovery applications ... arxiv.org/abs/2211.16486 🙂
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Stay tuned for more details!
Today, we’re announcing a new data set focused on oxide catalysts for the Oxygen Evolution Reaction (OER), a critical chemical reaction used in green hydrogen fuel production via wind and solar energy. ai.facebook.com/blog/acceler…
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Episode 3: How do we model catalysts? is out now as part of the Open Catalyst Intro video series.
piped.video/watch?v=HGk48aNf…
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!
piped.video/playlist?list=PL…
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📢Last week the Open Catalyst Challenge test went live. We're still 2 weeks out from the deadline, it's not too late to get started!
Details: opencatalystproject.org/chal…
Check out how last year's challenge helped advance the state of the art for catalysis below 📥.
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The test split for this year's Open Catalyst Challenge @ NeurIPS 2022 is now available! Submissions will be accepted on @eval_ai between now and October 7, 2022. Good luck!
opencatalystproject.org/chal…
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In case you missed it - We recently released OC20's accompanying Bader charge data: github.com/Open-Catalyst-Pro….
The data consists of >900,000 Bader charge analyses across final frames of OC20 adsorbate+catalyst relaxations.
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The 2023 Open Catalyst Challenge results are in! 6 teams from 4 countries brought their A-game. 🌍 Curious to see the results? Join us at the @AI_for_Science Workshop #NeurIPS2023 for the final tally and insights from top teams!
🗓️ Sat. Dec 16th, 10:05-11:10am CT in Hall C2. 🚀
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Join us for the Open Catalyst Challenge session @ NeurIPS tomorrow (Dec 7) 10am PT / 6pm GMT onwards! Details: opencatalystproject.org/chal…
We’ll announce winners and analyze results, as well as have the winning teams present their approaches, followed by Q&A. Hope to see you there!
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We're excited to be part of this year's @AI_for_Science workshop @NeurIPSConf!
(3/3) We are also extremely honored to partner with @OpenCatalyst and have the competition announcement as part of our workshop schedule!
For more details, please check our website: ai4sciencecommunity.github.i…
We are looking forward to seeing you all back in New Orleans this year!
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📢 Good news! 🌟The 2023 Open Catalyst challenge submission deadline is getting a one-week extension 🚀, now closing on Oct 13. 🗓️ The test set will still be out on Sept 20.
🦙Another exciting update is that pre-trained LLMs such as Llama 2 will be allowed for the competition
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Thanks to everyone who participated in the Open Catalyst Challenge!
We’ll reach out to all participants and winners in the coming weeks, and hope to see everyone at the challenge session at NeurIPS! More details soon.
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All the talks and discussion sessions from the #NeurIPS2022 Open Catalyst Challenge are now up on YouTube: piped.video/playlist?list=PL…
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Our team in action at #ACSFall23!
- @lanjanice’s talk on AdsorbML (arxiv.org/abs/2211.16486)
- Larry Zitnick’s talk on eSCN (arxiv.org/abs/2302.03655)
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Interested in learning more about this year's Open Catalyst Challenge? Check out our overview video highlighting this year's task and how one may get started.
Winners this years will be invited to give a talk at the NeurIPS 2023 AI4Science Workshop!
piped.video/watch?v=KFBFvLk3…
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Interested in working on challenging problems at the intersection of chemistry+materials discovery and AI? We are hiring a Research Engineer @MetaAI. Join us by applying here!
metacareers.com/jobs/2032779…
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Reminder that the NeurIPS 2021 Open Catalyst Challenge test split will be released in 3 days on Monday (09/20)!
Details to be released here: opencatalystproject.org/chal…
Questions? Ask here discuss.opencatalystproject.…
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If you're at ICML make sure to stop by and have a chat with us on some of our recent work!
Are you always complaining about the high computational cost of SO(3)-equivariant networks?
📣Excited to present "Reducing SO(3) Convolutions to SO(2) for Efficient Equivariant GNNs" or eSCN (in short) at ICML!
Paper: arxiv.org/abs/2302.03655
Code: github.com/Open-Catalyst-Pro…
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Reminder that our concluding event for the Open Catalyst Challenge #NeurIPS2022 will be held today!
We have an exciting set of talks by winners and guest speakers!
Details: opencatalystproject.org/chal…
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Reminder! We’re about a month away from the deadline for this year's Open Catalyst challenge @ NeurIPS 2022: discuss.opencatalystproject.…
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Great analogy for those not familiar with catalysis!
For those here because of Elon’s comment that don’t know wtf is going on, here’s a breakdown:
1. Think of a catalyst as a super-effective soccer coach. This coach can teach a team (chemical reactions) to play better and faster, saving lots of time and energy. The problem is, finding the right coach (catalyst) is usually like searching for a needle in a haystack. It takes lots of trials and a lot of time.
2. The Open Catalyst Project is like a talent scout agency, working with advanced computer programs and a prestigious university to find the best soccer coaches. Instead of scouting for soccer talent, they're using advanced computer learning to find the best catalysts.
3. They've built a demo, which is like a soccer simulation game, where you can choose a coach (catalyst) and a team (chemical process) and see how well they play together. The game uses the skills of the coaches to predict how well the game (chemical reaction) will go.
4. The game can handle a vast number of different teams and coaches, allowing for lots of potential match-ups. It's like playing billions of games in the time it would take to play just one in real life.
5. However, the game isn't perfect. It can't account for everything that might happen in a real-life soccer match, like weather conditions or player injuries. Also, there's no guarantee it will always find the best coach-team pairing. The results are pretty good, but it's always wise to do a real-world check before declaring the best pair.
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NeurIPS '21 Challenge Updates
To encourage more participation, we will be recognizing 2 winners for the @NeurIPSConf '21 Challenge based on (1) the best overall performance and (2) the best performance using ONLY our smaller dataset.
More details: discuss.opencatalystproject.…
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Only 4 office hours remaining before the Open Catalyst Challenge submission deadline on Oct. 13! Don't miss out on this opportunity to ask questions or get some advice 😀
📅 Wednesdays 9-10am PT
📅 Thursdays 4-5pm PT
🔗 Zoom link available here: bit.ly/3DfMO3b
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Reminder! The NeurIPS '21 Open Catalyst Challenge deadline is 1 week away. Make sure to get your submissions in before Oct. 6, 2021 23:59:59 PT.
Best of luck!
opencatalystproject.org/chal…
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Tagging some folks who might be interested: @simonbatzner @thomaskipf @limei69990587 @ShuiwangJi @PetarV_93 @chaitjo @jo_brandstetter @vdbergrianne @wellingmax @tesssmidt @medford_group @BryanRGoldsmith @ProfvLilienfeld @andrewwhite01 @victorxfung @jtmargraf @A_Aspuru_Guzik
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Interested in learning more about the Open Catalyst Project and how to get started?
Check out our Tutorial talk tomorrow, December 14, 2021 at 22:00 - 22:30 UTC as part of the NeurIPS 2021 @ClimateChangeAI workshop.
Event link:
nips.cc/virtual/2021/worksho…
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Reminder! The NeurIPS '21 Open Catalyst Challenge deadline is TODAY at Oct. 6, 2021 23:59:59 PT. Looking forward to all your submissions.
opencatalystproject.org/chal…
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Exciting talks by our team tomorrow!
For those at @CVPR - Don't miss Larry Zitnick's Keynote: Modeling Atoms to Address Our Climate Crisis. June 22 @ 9AM PST!
For those at @NAM28NACS - Check out @mshuaibii's talk on AdsorbML/OCP. June 22 @ 10:30AM EST!
#CVPR2023 @MetaAI
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We are releasing two videos today and plan to release three more over the next few months.
Episode 1: Why model atoms?
Episode 2: How do we model atoms?
Episode 3: How do we model catalysts?
Episode 4: How do we use ML to model atoms?
Episode 5: What are spherical harmonics?
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This year's challenge introduces a new twist but adds some complexity. So, we've decided to extend the submission deadline by another week. 🗓️
New submission deadline: Oct. 20th! ⏰
Best of luck to everyone working on the challenge—we hope the extra week helps!!
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The first is on Nitrogen Reduction Reaction written by Brook Wander and John Kitchin (@johnkitchin).
Electrocatalytic NRR has the potential to make ammonia production sustainable, compared to the high energy needs of the Haber-Bosch process (~1–2% of the world's energy!).
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📢 Reminder! The challenge deadline is in 1 week!
📢 The test set for this year's Open Catalyst Challenge is now available! 🚀 Download links are waiting for you on the challenge website: opencatalystproject.org/chal…. Submissions are open until Oct. 13th. Best of luck to all participants! We can't wait to see your innovations! 👏
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Exciting feature on the Open Catalyst Project!
ai.facebook.com/research/imp…
Health, the environment, language. When cutting-edge #AI research tackles real world problems, positive change happens. Let’s build the future of AI, together. Learn how our researchers are making an #Impact at ow.ly/eY1z50HyqBK.
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The second is on Oxygen Reduction Reactions and contributed by Zack Ulissi (@zackulissi).
This case study uses the OCP demo to analyze cathodic catalysts for hydrogen fuel cells, the likes of which are used in cars like the Mirai.
open-catalyst.metademolab.co…
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📢 Reminder! The challenge deadline is in ~4 days!
The test split for this year's Open Catalyst Challenge @ NeurIPS 2022 is now available! Submissions will be accepted on @eval_ai between now and October 7, 2022. Good luck!
opencatalystproject.org/chal…
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Great work!!
Casual AI: Xinyu Li, Zhen Zhang, @AntonvdH, Javen Qinfeng Shi
The Italian Job: @LuigiBonati, Simone Perego, @pedrojuanbj, @pie_novelli, Riccardo Grazzi, @MPontil
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Shout out to our very own Larry Zitnick for taking the time to put all this together!
threads.net/@larryzitnick
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This case study reproduces a key result in NRR from Zhou et al. (pubs.acs.org/doi/10.1021/acs…) by calculating H and NNH adsorption energies across many alloys using the OCP demo and finding a dividing line that separates surfaces that favor NRR vs. HER.
open-catalyst.metademolab.co…
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Any additional training/fine-tuning of pre-trained LLMs should only use the permitted training data listed on the website opencatalystproject.org/chal…
Tagging a few who may be interested:
@pschwllr, @BenBlaiszik, @andrewwhite01, @AmirBaratiF
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To show the value of this work, we assessed a reaction network with 61 intermediates and 174 dissociation reactions at DFT resolution (40 meV). In this case of dense NEB enumeration, we used just 12 GPU days of compute, where DFT would have taken 52 GPU years, a 1500x speedup!
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Happening today! We'll be kicking off our first office hours with an overview of the competition before answering all of your questions!
🤔 Have questions about the 2023 Open Catalyst Challenge? We've got answers!
📆 Join our weekly office hours starting 7/20:
- Wednesdays, 9-10am PT
- Thursdays, 5-6pm PT
🚀 Tune in on 7/20 and 7/26 for an overview and tips!
🔗 Zoom link available here: bit.ly/3DfMO3b
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We are always excited to help bring the AI research community along on the journey. Let us know if there are other topics you would like us to cover!
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We have completely overhauled our documentation and tutorials to make finding the answers to your questions a lot easier.
fair-chem.github.io/
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First session beginning shortly! ⌛️
Members of the team will also be present at the following poster sessions to answer any and all of your questions:
- 15:45 - 16:30 UTC
- 20:15 - 21:00 UTC
Hope to see you there!
climatechange.ai/papers/neur…
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These examples just scratch the surface (pun intended) of the scale of computational exploration possible with the Open Catalyst demo!
If you find it useful for your research, we'd love to highlight your use cases / stories, let us know!
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📢📢 Reminder! The deadline is TOMORROW!
The test split for this year's Open Catalyst Challenge @ NeurIPS 2022 is now available! Submissions will be accepted on @eval_ai between now and October 7, 2022. Good luck!
opencatalystproject.org/chal…
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This work wouldn’t have been made possible without such an amazing team!
Richard Tran, @lanjanice, @mshuaibii, @bwood_m, Siddharth Goyal, @abhshkdz, @JaviHerasD, @AdeeshKolluru, @ammarhrizvi, Nima Shoghi, @anuroopsriram, @UlissiGroup, Larry Zitnick.
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All our code, data, models, and tools are completely free under an MIT license.
We are always looking to improve and make the codebase more accessible; if you run into any issues or want to contribute don’t hesitate to reach out:
github.com/FAIR-Chem/fairche…
discuss.opencatalystproject.…
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The models powering this are GemNet-OC (arxiv.org/abs/2204.02782) and EquiformerV2 (arxiv.org/abs/2306.12059), that provide fast and accurate energy and force predictions.
The predicted forces are used to drive the structure relaxation until a local energy minimum is reached.
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Last but certainly not least, we would like to thank @AI_for_Science for including our results presentations as part of their incredible workshop!! Once again, it was a fantastic event that fostered a lot of great conversations.
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Excited by their results, we worked with the team to help improve and scale their model to tackle the entire OC20 dataset. The result - EquiformerV2, the current top performing model across all tasks for OC20: arxiv.org/abs/2306.12059.
We look forward to this year's submissions!
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Check out the full AI for Science lineup here ai4sciencecommunity.github.i… We're excited to have you join us!
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Check out this great example of the OCP Demo in action!
I've been having a lot of fun playing with the OCP Demo that we launched yesterday, and want to highlight one example of how this can be used that would have made my post-doc days so much easier!
open-catalyst.metademolab.co…
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Huge shout out to all the amazing people that helped make this work happen - Brook Wander, @mshuaibii, @johnkitchin, @zackulissi, Larry Zitnick, @MetaAI, @OpenCatalyst
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fairchem makes it easier to build and train models for arbitrary properties beyond those in OC20/OC22. Check out the updated example to learn more:
github.com/FAIR-Chem/fairche…
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This data will be permitted for the upcoming Open Catalyst Challenge. This data will not be available at test time, however.
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Starting this Thursday, we’re hosting weekly office hours till the competition deadline to answer your questions. Drop by if you want to chat about the Open Catalyst data / code / competition.
Thursdays (Sep 8 to Oct 6), 9am to 10am PT
fb.zoom.us/j/95745797166?pwd…
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Tagging a few people who might be interested 😀
@GroupGreeley @medford_group @BryanRGoldsmith @xie_tian @jtmargraf @SchwallerGroup @IlyesBatatia @Materials_Intel @wellingmax @tesssmidt @ProfvLilienfeld @victorxfung @gabepgomes @A_Aspuru_Guzik @gppcarleo @simonbatzner
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With this work, we are moving towards an era where complete reaction networks are simulated quickly, kinetic studies can be completed in a day, and reaction kinetics can be considered directly in screening. We are eager to see the work that will be enabled by CatTSunami!
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While innovation on this task can take various forms (details on the website), one approach is: given a set of ML relaxed structures, predict their energies and identify the global minimum energy structure and its corresponding energy (adsorption energy) …
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On our most general task, S2EF-Total, we see a power law relationship in performance with data size. Additionally, for a fixed dataset size, fine-tuning efforts help improve performance - although their training times suggest more efficient strategies are still necessary
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All the structure visuals are interactive (powered by the Material Project's crystal-toolkit library!), so try zooming / rotating to develop better intuition for the adsorbate configurations and the min energy structures.
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This year participants are allowed to train on the OC20 IS2RE/S split and the 2M S2EF split, as well as the OC20-Dense ID split. OC20-Dense was part of the recent AdsorbML release arxiv.org/abs/2211.16486 and focuses on the identification of adsorption energies.
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Over the past two years we have seen a lot of innovation and creativity — we are looking forward to what everyone comes up with this year! If you have questions you can direct them to the discussion board discuss.opencatalystproject.…, or come to an office hour (more details soon).
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Thinking about next year, if you are interested in helping organize the Open Catalyst Challenge please reach out to @bwood_m or @mshuaibii
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An important quantity for screening catalysts is the adsorption energy, i.e. how strongly a molecule referred to as the “adsorbate” interacts with the catalyst’s surface. This year’s task will be to find the adsorption energy given an adsorbate and a catalyst surface.
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Following our case studies on using the Open Catalyst demo for research, we expect ocpapi to make it much simpler to run these calculations at scale
A month back, we released the Open Catalyst demo, enabling adsorption energy calculations ~1000x faster than DFT using ML potentials: open-catalyst.metademolab.co…
Today we’re publishing two case studies of how the demo can accelerate research in catalyst discovery!
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The demo currently supports ~11.5k catalysts x ~90 adsorbates. Assuming ~100 surfaces per catalyst, this amounts to ~100M potential surface-adsorbate combinations!
This scale of computational exploration of the chemical space would be infeasible without machine learning.
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Hydrogen fuel production via OER has been dominated by expensive precious metals such as Ir and Ru. We hope models developed for OC22 may aid the discovery process of new efficient, low cost catalyst materials for OER and other oxide applications.
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More exciting work coming out from the team this week!
Excited to share our latest work -- AdsorbML! We show that SotA GNNs (SCN, GemNet-OC) are accurate enough to find comparable low-energy binding sites ~86% of times at ~1400x speedup over DFT! (More speed-accuracy points in the paper.)
Paper: arxiv.org/abs/2211.16486
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📢 Reminder! The challenge deadline is 2 days away ⏰
Reach out of if you have any questions or last minute issues with the submission process!
This year's challenge introduces a new twist but adds some complexity. So, we've decided to extend the submission deadline by another week. 🗓️
New submission deadline: Oct. 20th! ⏰
Best of luck to everyone working on the challenge—we hope the extra week helps!!
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The challenge deadline is Oct 06, 2023. We’ll be releasing the test dataset for the challenge on September 20, 2023, about two weeks before the deadline.
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… This could be accomplished with initial structure to energy (IS2RE) models, which were the focus of our previous challenges. So, participants could easily use models or variants of models from previous IS2RE challenges.
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We benchmarked a suite of models developed on OC20 over the last few years. Having never seen transition-state training data, performance on this auxiliary task speaks to the generalizability of these models. All models are publicly available at fair-chem.github.io/core/dat….
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Notable Features:
1. GemNet-dT implementation: The latest state of the art model for all OCP tasks.
Code: github.com/Open-Catalyst-Pro…
Paper: arxiv.org/abs/2106.08903
Leaderboard: opencatalystproject.org/lead…
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The OC20NEB dataset, accompanying scripts, and documentation are available at github.com/FAIR-Chem/fairche….
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