1/ Exciting update from the Multiomics Steering Committee on Polaris! Read the letter: polarishub.io/guidelines/m...

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.

(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...

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. 🧵

🚀 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 👇

📢 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

🚀 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

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

Thanks to everyone who joined us last week! You can now watch the recording of the webinar: youtu.be/_ykP_tEVrOk

Have protein-ligand co-folding methods moved beyond memorisation? | Peter Škrinjar

YouTube video by PolarisHQ

youtu.be

Polaris@polarishub.io · last yr.

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...

Reminder - this webinar is happening today at 11 AM ET! Join us live in ~40 minutes: us06web.zoom.us/webinar/regi...

Welcome! You are invited to join a webinar: Have protein co-folding methods moved beyond memorization?. After registering, you will receive a confirmation email about joining the webinar.

The Polaris team is excited to host first author Peter Škrinjar to discuss how training data similarity impacts protein-ligand binding. In the Runs N' Poses benchmark, the paper shows that current co-...

us06web.zoom.us

Polaris@polarishub.io · last yr.

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...

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

⚡ 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

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...

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...

Peter Škrinjar@peterskrinjar.bsky.social · last yr.

Excited to share our latest preprint evaluating AlphaFold3, Boltz-1, Chai-1 and Protenix for predicting protein-ligand interactions, featuring our newly introduced benchmark dataset 🌹Runs N’ Poses🌹! www.biorxiv.org/content/10.1... 🧵👇 (1/n)

Big milestone for @polarishub.io. We merged our first external contribution, thanks to @fastprop.bsky.social! 🎉 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

🚨 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

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...

Easy to get started on the antiviral challenge! I plan to submit some GP baselines from my PhD work (possibly with a collaborator).

Polaris@polarishub.io · 2y ago

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

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!

Polaris@polarishub.io · 2y ago

📣 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

💡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...

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

MassSpecGym: A benchmark for the discovery and identification of molecules

YouTube video by PolarisHQ

youtu.be

📣 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

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

Tutorial: Getting Started with the Antiviral Challenge

YouTube video by PolarisHQ

youtu.be

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

A Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials

YouTube video by PolarisHQ

youtu.be

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!

Polaris@polarishub.io · 2y ago

🏁 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. 🧑‍💻

🏁 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. 🧑‍💻

🎥 At NeurIPS, we had the opportunity to chat with the authors of several dataset and benchmarking papers that are relevant to machine learning for drug discovery. First up—a quick interview with the team behind WelQrate! 🧵 youtu.be/pbatKLphJAE

NeurIPS 2024 Series - A Chat with the WelQrate Team

YouTube video by PolarisHQ

youtu.be

🛠️ 10 Days Until the Antiviral Competition Begins🛠️ Hosted by @asapdiscovery.bsky.social and @omsf.io, the competition allows participants to test their skills across three sub-challenges focused on SARS-CoV-2 and MERS-CoV Mpro. Here’s how you can prepare effectively 👇

📊 Imagining the Future of ML Evaluation in Drug Discovery Our recent paper discussed the limitations of static leaderboards—they never tell the full story. What if we had a better and easier way of evaluating methods? A vision for the future, in the latest blog 🧵 polarishub.io/blog/imagini...