Polaris
@polarishub.io
ML-ready datasets and benchmarks for drug discovery.
https://polarishub.io
https://polarishub.io
1/ 🚀 Our updated paper on practically significant ML method comparison is now published in JCIM!🚀
How do we ensure a model that tops a leaderboard also delivers a practical, real-world impact in drug-discovery?
This paper offers a clear framework to address the field's replicability crisis.
How do we ensure a model that tops a leaderboard also delivers a practical, real-world impact in drug-discovery?
This paper offers a clear framework to address the field's replicability crisis.
September 11, 2025 at 4:46 PM
1/ 🚀 Our updated paper on practically significant ML method comparison is now published in JCIM!🚀
How do we ensure a model that tops a leaderboard also delivers a practical, real-world impact in drug-discovery?
This paper offers a clear framework to address the field's replicability crisis.
How do we ensure a model that tops a leaderboard also delivers a practical, real-world impact in drug-discovery?
This paper offers a clear framework to address the field's replicability crisis.
(1/3) 🎉 Exciting Updates: Antiviral Unblinded Datasets! 🎉
Following the release of the ASAP Discovery x OpenADMET antiviral challenge leaderboard, the evaluation code is now open-sourced and the unblinded datasets are available on Polaris.
Unblinded Datasets: polarishub.io/datasets?acc...
Following the release of the ASAP Discovery x OpenADMET antiviral challenge leaderboard, the evaluation code is now open-sourced and the unblinded datasets are available on Polaris.
Unblinded Datasets: polarishub.io/datasets?acc...
April 29, 2025 at 11:06 PM
(1/3) 🎉 Exciting Updates: Antiviral Unblinded Datasets! 🎉
Following the release of the ASAP Discovery x OpenADMET antiviral challenge leaderboard, the evaluation code is now open-sourced and the unblinded datasets are available on Polaris.
Unblinded Datasets: polarishub.io/datasets?acc...
Following the release of the ASAP Discovery x OpenADMET antiviral challenge leaderboard, the evaluation code is now open-sourced and the unblinded datasets are available on Polaris.
Unblinded Datasets: polarishub.io/datasets?acc...
We're thrilled to announce the formation of the new Multiomics Steering Committee!
By "multiomics" we refer to the integration of high-dimensional data modalities at the cellular level, encompassing molecular (DNA, RNA, protein) and phenotypic (imaging-based, multi-cell-line viability) readouts. 🧵
By "multiomics" we refer to the integration of high-dimensional data modalities at the cellular level, encompassing molecular (DNA, RNA, protein) and phenotypic (imaging-based, multi-cell-line viability) readouts. 🧵
April 8, 2025 at 6:06 PM
We're thrilled to announce the formation of the new Multiomics Steering Committee!
By "multiomics" we refer to the integration of high-dimensional data modalities at the cellular level, encompassing molecular (DNA, RNA, protein) and phenotypic (imaging-based, multi-cell-line viability) readouts. 🧵
By "multiomics" we refer to the integration of high-dimensional data modalities at the cellular level, encompassing molecular (DNA, RNA, protein) and phenotypic (imaging-based, multi-cell-line viability) readouts. 🧵
🚀 Antiviral Challenge Results! 🚀
After weeks of competition, and nearly 400 submissions, the antiviral challenge has concluded!
Thank you to all of our participants. Each submission came with a report — check out the full leaderboard and find more details 👇
After weeks of competition, and nearly 400 submissions, the antiviral challenge has concluded!
Thank you to all of our participants. Each submission came with a report — check out the full leaderboard and find more details 👇
March 21, 2025 at 4:24 PM
🚀 Antiviral Challenge Results! 🚀
After weeks of competition, and nearly 400 submissions, the antiviral challenge has concluded!
Thank you to all of our participants. Each submission came with a report — check out the full leaderboard and find more details 👇
After weeks of competition, and nearly 400 submissions, the antiviral challenge has concluded!
Thank you to all of our participants. Each submission came with a report — check out the full leaderboard and find more details 👇
📢 Antiviral Challenge Deadline Extended! 🦠
We’ve extended the deadline for the Antiviral Challenge until March 14th at 12:00 PM ET!
💡 To be eligible for the final leaderboard, you’ll need to share a short (~1 page) report about your method.
Submit here: polarishub.io/competitions
We’ve extended the deadline for the Antiviral Challenge until March 14th at 12:00 PM ET!
💡 To be eligible for the final leaderboard, you’ll need to share a short (~1 page) report about your method.
Submit here: polarishub.io/competitions
March 9, 2025 at 6:15 PM
📢 Antiviral Challenge Deadline Extended! 🦠
We’ve extended the deadline for the Antiviral Challenge until March 14th at 12:00 PM ET!
💡 To be eligible for the final leaderboard, you’ll need to share a short (~1 page) report about your method.
Submit here: polarishub.io/competitions
We’ve extended the deadline for the Antiviral Challenge until March 14th at 12:00 PM ET!
💡 To be eligible for the final leaderboard, you’ll need to share a short (~1 page) report about your method.
Submit here: polarishub.io/competitions
🚀 Leaderboard Update: Antiviral Challenge! 🚀
The latest rankings are in—check out where you stand: antiviral.polarishub.io
Missed this update? No worries, you still have time to compete! The challenge runs until March 10th at midnight.
Get started today: polarishub.io/competitions
The latest rankings are in—check out where you stand: antiviral.polarishub.io
Missed this update? No worries, you still have time to compete! The challenge runs until March 10th at midnight.
Get started today: polarishub.io/competitions
March 3, 2025 at 2:32 PM
🚀 Leaderboard Update: Antiviral Challenge! 🚀
The latest rankings are in—check out where you stand: antiviral.polarishub.io
Missed this update? No worries, you still have time to compete! The challenge runs until March 10th at midnight.
Get started today: polarishub.io/competitions
The latest rankings are in—check out where you stand: antiviral.polarishub.io
Missed this update? No worries, you still have time to compete! The challenge runs until March 10th at midnight.
Get started today: polarishub.io/competitions
Did you miss the cutoff for the last intermediate leaderboard of the antiviral challenge?
We’re doing one last leaderboard update before the challenge ends on March 10th! Submit something by midnight, Feb 26th, to see how you place.
Submit your results today: polarishub.io/competitions
We’re doing one last leaderboard update before the challenge ends on March 10th! Submit something by midnight, Feb 26th, to see how you place.
Submit your results today: polarishub.io/competitions
February 25, 2025 at 7:39 PM
Did you miss the cutoff for the last intermediate leaderboard of the antiviral challenge?
We’re doing one last leaderboard update before the challenge ends on March 10th! Submit something by midnight, Feb 26th, to see how you place.
Submit your results today: polarishub.io/competitions
We’re doing one last leaderboard update before the challenge ends on March 10th! Submit something by midnight, Feb 26th, to see how you place.
Submit your results today: polarishub.io/competitions
Thanks to everyone who joined us last week! You can now watch the recording of the webinar: youtu.be/_ykP_tEVrOk
February 24, 2025 at 4:05 PM
Thanks to everyone who joined us last week! You can now watch the recording of the webinar: youtu.be/_ykP_tEVrOk
Reminder - this webinar is happening today at 11 AM ET! Join us live in ~40 minutes: us06web.zoom.us/webinar/regi...
February 21, 2025 at 3:22 PM
Reminder - this webinar is happening today at 11 AM ET! Join us live in ~40 minutes: us06web.zoom.us/webinar/regi...
Today, we’re excited to welcome Nicola Richmond (@recursionpharma.bsky.social), Michael Reutlinger (Roche), and Nils Weskamp (@boehringerglobal.bsky.social) to the Small Molecule Steering Committee at Polaris!
Learn more about what the steering committee is up to: polarishub.io/guidelines
Learn more about what the steering committee is up to: polarishub.io/guidelines
February 20, 2025 at 6:09 PM
Today, we’re excited to welcome Nicola Richmond (@recursionpharma.bsky.social), Michael Reutlinger (Roche), and Nils Weskamp (@boehringerglobal.bsky.social) to the Small Molecule Steering Committee at Polaris!
Learn more about what the steering committee is up to: polarishub.io/guidelines
Learn more about what the steering committee is up to: polarishub.io/guidelines
⚡ The intermediate leaderboard for the antiviral challenge is now live!
👀 See how you placed: antiviral.polarishub.io
The challenge officially ends on March 10th, but there's one last leaderboard update before the final results.
Submit before midnight on Feb 26th! polarishub.io/competitions
👀 See how you placed: antiviral.polarishub.io
The challenge officially ends on March 10th, but there's one last leaderboard update before the final results.
Submit before midnight on Feb 26th! polarishub.io/competitions
February 17, 2025 at 6:40 PM
⚡ The intermediate leaderboard for the antiviral challenge is now live!
👀 See how you placed: antiviral.polarishub.io
The challenge officially ends on March 10th, but there's one last leaderboard update before the final results.
Submit before midnight on Feb 26th! polarishub.io/competitions
👀 See how you placed: antiviral.polarishub.io
The challenge officially ends on March 10th, but there's one last leaderboard update before the final results.
Submit before midnight on Feb 26th! polarishub.io/competitions
We’re hosting @peterskrinjar.bsky.social for a webinar to discuss his latest paper “Have protein co-folding methods moved beyond memorization?”!
Join live on Feb 21st at 11 AM ET. Register here: us06web.zoom.us/webinar/regi...
Explore Runs N’ Poses on Polaris today: polarishub.io/benchmarks/p...
Join live on Feb 21st at 11 AM ET. Register here: us06web.zoom.us/webinar/regi...
Explore Runs N’ Poses on Polaris today: polarishub.io/benchmarks/p...
February 13, 2025 at 3:37 PM
We’re hosting @peterskrinjar.bsky.social for a webinar to discuss his latest paper “Have protein co-folding methods moved beyond memorization?”!
Join live on Feb 21st at 11 AM ET. Register here: us06web.zoom.us/webinar/regi...
Explore Runs N’ Poses on Polaris today: polarishub.io/benchmarks/p...
Join live on Feb 21st at 11 AM ET. Register here: us06web.zoom.us/webinar/regi...
Explore Runs N’ Poses on Polaris today: polarishub.io/benchmarks/p...
We’re extremely excited to host Runs N’ Poses on Polaris!
The authors show how current co-folding methods struggle to generalize beyond ligand poses in their training data.
Explore the benchmark: polarishub.io/benchmarks/p...
Explore the dataset: polarishub.io/datasets/pli...
The authors show how current co-folding methods struggle to generalize beyond ligand poses in their training data.
Explore the benchmark: polarishub.io/benchmarks/p...
Explore the dataset: polarishub.io/datasets/pli...
February 10, 2025 at 1:43 PM
We’re extremely excited to host Runs N’ Poses on Polaris!
The authors show how current co-folding methods struggle to generalize beyond ligand poses in their training data.
Explore the benchmark: polarishub.io/benchmarks/p...
Explore the dataset: polarishub.io/datasets/pli...
The authors show how current co-folding methods struggle to generalize beyond ligand poses in their training data.
Explore the benchmark: polarishub.io/benchmarks/p...
Explore the dataset: polarishub.io/datasets/pli...
Reposted by Polaris
Big milestone for @polarishub.io. We merged our first external contribution, thanks to @fastprop.bsky.social! 🎉
github.com/polaris-hub/...
#opensource #benchmarking #ml #drugdiscovery
github.com/polaris-hub/...
#opensource #benchmarking #ml #drugdiscovery
`Subset.as_dataframe()` hides targets instead of raising an error by JacksonBurns · Pull Request #258 · polaris-hub/polaris
Changelogs
Subset.as_dataframe() would raise an error when called on a test set (which hides its targets), this PR allows method to work, just doesn't return targest
Checklist:
Was this PR...
github.com
February 4, 2025 at 5:37 PM
Big milestone for @polarishub.io. We merged our first external contribution, thanks to @fastprop.bsky.social! 🎉
github.com/polaris-hub/...
#opensource #benchmarking #ml #drugdiscovery
github.com/polaris-hub/...
#opensource #benchmarking #ml #drugdiscovery
🚨 Extension Alert: The intermediate leaderboard submission deadline for the antiviral challenge has been extended to midnight on February 7th!
Don't miss this chance to see how you stack up against other participants! Submit your results today: polarishub.io/competitions
Don't miss this chance to see how you stack up against other participants! Submit your results today: polarishub.io/competitions
January 31, 2025 at 2:04 PM
🚨 Extension Alert: The intermediate leaderboard submission deadline for the antiviral challenge has been extended to midnight on February 7th!
Don't miss this chance to see how you stack up against other participants! Submit your results today: polarishub.io/competitions
Don't miss this chance to see how you stack up against other participants! Submit your results today: polarishub.io/competitions
You’ve heard us talk about our mission to be the source of truth for the ML community in drug discovery. But what does that really mean, and how does it shape the way Polaris is built?
In the latest blog, we break down the key design choices that make this possible: polarishub.io/blog/reprodu...
In the latest blog, we break down the key design choices that make this possible: polarishub.io/blog/reprodu...
January 30, 2025 at 6:10 PM
You’ve heard us talk about our mission to be the source of truth for the ML community in drug discovery. But what does that really mean, and how does it shape the way Polaris is built?
In the latest blog, we break down the key design choices that make this possible: polarishub.io/blog/reprodu...
In the latest blog, we break down the key design choices that make this possible: polarishub.io/blog/reprodu...
Reposted by Polaris
Easy to get started on the antiviral challenge! I plan to submit some GP baselines from my PhD work (possibly with a collaborator).
It only takes a few lines of code to get started with the @asapdiscovery.bsky.social x @omsf.io antiviral challenge!
In this short tutorial, we’ll show you how easy it is to login, load the challenge data, train a simple baseline model, and submit your predictions 🧵
youtu.be/KBZJFA_arAg
In this short tutorial, we’ll show you how easy it is to login, load the challenge data, train a simple baseline model, and submit your predictions 🧵
youtu.be/KBZJFA_arAg
Tutorial: Getting Started with the Antiviral Challenge
YouTube video by PolarisHQ
youtu.be
January 26, 2025 at 9:25 PM
Easy to get started on the antiviral challenge! I plan to submit some GP baselines from my PhD work (possibly with a collaborator).
Reposted by Polaris
While we gear up to welcome both Polaris and ASAP to our Symposium in April, they have been cooking up something special.
They're releasing an intermediate leaderboard for the antiviral challenge on the 31st. So you (looking at #CACHEChallenge participants!) have a few days to get in a prediction!
They're releasing an intermediate leaderboard for the antiviral challenge on the 31st. So you (looking at #CACHEChallenge participants!) have a few days to get in a prediction!
📣 We heard your feedback! We’ll be putting all results submitted by Jan 31st on an intermediate leaderboard so you can see how you rank across other participants in the antiviral challenge.
Ready to put your predictions to the test?
📨 Submit your results today: polarishub.io/competitions
Ready to put your predictions to the test?
📨 Submit your results today: polarishub.io/competitions
January 27, 2025 at 7:31 PM
While we gear up to welcome both Polaris and ASAP to our Symposium in April, they have been cooking up something special.
They're releasing an intermediate leaderboard for the antiviral challenge on the 31st. So you (looking at #CACHEChallenge participants!) have a few days to get in a prediction!
They're releasing an intermediate leaderboard for the antiviral challenge on the 31st. So you (looking at #CACHEChallenge participants!) have a few days to get in a prediction!
💡Have questions about the data behind the antiviral challenge?💡
This week, @asapdiscovery.bsky.social and @omsf.io are hosting 3 virtual office hour sessions with the experimentalists behind the data!
RSVP here: docs.google.com/forms/d/e/1F...
This week, @asapdiscovery.bsky.social and @omsf.io are hosting 3 virtual office hour sessions with the experimentalists behind the data!
RSVP here: docs.google.com/forms/d/e/1F...
January 27, 2025 at 3:58 PM
💡Have questions about the data behind the antiviral challenge?💡
This week, @asapdiscovery.bsky.social and @omsf.io are hosting 3 virtual office hour sessions with the experimentalists behind the data!
RSVP here: docs.google.com/forms/d/e/1F...
This week, @asapdiscovery.bsky.social and @omsf.io are hosting 3 virtual office hour sessions with the experimentalists behind the data!
RSVP here: docs.google.com/forms/d/e/1F...
MassSpecGym is the largest publicly available collection of mass spectra data with 231K spectra for 29K unique molecular structures. 33% of the dataset was generated from newly measured, in-house data.
🛡️The dataset is now certified on Polaris! polarishub.io/datasets/rom...
youtu.be/G8ZnVRm0ogc
🛡️The dataset is now certified on Polaris! polarishub.io/datasets/rom...
youtu.be/G8ZnVRm0ogc
MassSpecGym: A benchmark for the discovery and identification of molecules
YouTube video by PolarisHQ
youtu.be
January 24, 2025 at 6:55 PM
MassSpecGym is the largest publicly available collection of mass spectra data with 231K spectra for 29K unique molecular structures. 33% of the dataset was generated from newly measured, in-house data.
🛡️The dataset is now certified on Polaris! polarishub.io/datasets/rom...
youtu.be/G8ZnVRm0ogc
🛡️The dataset is now certified on Polaris! polarishub.io/datasets/rom...
youtu.be/G8ZnVRm0ogc
📣 We heard your feedback! We’ll be putting all results submitted by Jan 31st on an intermediate leaderboard so you can see how you rank across other participants in the antiviral challenge.
Ready to put your predictions to the test?
📨 Submit your results today: polarishub.io/competitions
Ready to put your predictions to the test?
📨 Submit your results today: polarishub.io/competitions
January 23, 2025 at 4:24 PM
📣 We heard your feedback! We’ll be putting all results submitted by Jan 31st on an intermediate leaderboard so you can see how you rank across other participants in the antiviral challenge.
Ready to put your predictions to the test?
📨 Submit your results today: polarishub.io/competitions
Ready to put your predictions to the test?
📨 Submit your results today: polarishub.io/competitions
It only takes a few lines of code to get started with the @asapdiscovery.bsky.social x @omsf.io antiviral challenge!
In this short tutorial, we’ll show you how easy it is to login, load the challenge data, train a simple baseline model, and submit your predictions 🧵
youtu.be/KBZJFA_arAg
In this short tutorial, we’ll show you how easy it is to login, load the challenge data, train a simple baseline model, and submit your predictions 🧵
youtu.be/KBZJFA_arAg
Tutorial: Getting Started with the Antiviral Challenge
YouTube video by PolarisHQ
youtu.be
January 21, 2025 at 3:20 PM
It only takes a few lines of code to get started with the @asapdiscovery.bsky.social x @omsf.io antiviral challenge!
In this short tutorial, we’ll show you how easy it is to login, load the challenge data, train a simple baseline model, and submit your predictions 🧵
youtu.be/KBZJFA_arAg
In this short tutorial, we’ll show you how easy it is to login, load the challenge data, train a simple baseline model, and submit your predictions 🧵
youtu.be/KBZJFA_arAg
The NeurIPS speaker series continues! This time, we spoke with Elena Tutubalina, co-author of the ∇2DFT paper—a newly released large-scale dataset and benchmark for neural network potentials (NNPs). 🧵
youtu.be/Viw-fHtTjIk
youtu.be/Viw-fHtTjIk
A Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials
YouTube video by PolarisHQ
youtu.be
January 16, 2025 at 4:26 PM
The NeurIPS speaker series continues! This time, we spoke with Elena Tutubalina, co-author of the ∇2DFT paper—a newly released large-scale dataset and benchmark for neural network potentials (NNPs). 🧵
youtu.be/Viw-fHtTjIk
youtu.be/Viw-fHtTjIk
Reposted by Polaris
Working on predictive models for drug discovery? Here's your chance to see how well your models actually work!
Together with @polarishub.io and OpenADMET, we've launched a blind prospective challenge to see how well predictive models for drug discovery can actually predict real drug discovery data!
Together with @polarishub.io and OpenADMET, we've launched a blind prospective challenge to see how well predictive models for drug discovery can actually predict real drug discovery data!
🏁 The antiviral challenge is live! 🏁
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻
January 15, 2025 at 3:44 PM
Working on predictive models for drug discovery? Here's your chance to see how well your models actually work!
Together with @polarishub.io and OpenADMET, we've launched a blind prospective challenge to see how well predictive models for drug discovery can actually predict real drug discovery data!
Together with @polarishub.io and OpenADMET, we've launched a blind prospective challenge to see how well predictive models for drug discovery can actually predict real drug discovery data!
🏁 The antiviral challenge is live! 🏁
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻
January 14, 2025 at 2:31 PM
🏁 The antiviral challenge is live! 🏁
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻
Ready to test your skills on new data? Hosted in partnership with @asapdiscovery.bsky.social and @omsf.io, we've prepared detailed notebooks showcasing how to format your data and submit your solutions. 🧑💻