The latest Practical Cheminformatics post (with code) presents an interactive tool for exploring structural alerts. This post also shows off the new " lasso_highlight_image" capability in the awesome datamol package. practicalcheminformatics.blogspot.com/2023/07/a-simp…

Here's a quick demo of the nifty new circle_grid Feature in the open source datamol.io library. gist.github.com/PatWalters/ea8…

(1/8) We propose a rigorous framework for investigating Molecular Out-of-Distribution (MOOD) performance in real-world applications of molecular modeling. It’s time to close the validation-deployment gap! 🎯 Paper: chemrxiv.org/engage/chemrxi… Experiments: github.com/valence-labs/m…

(7/8) In our paper, we propose a novel protocol for designing representative test sets to narrow the validation-deployment gap. We also investigate the impact of model design and selection tools. Read the blog to learn more: m2d2.io/blog/posts/clo…

⏳1 month left until the deadline (10/13) to submit short papers to #MoML! Choose wisely & you may win the Octavian Ganea Prize for Best Paper! Winners will give an oral presentation on their award-winning paper to attendees! View submission guidelines: moml.mit.edu/submit

Did you know that the legend of Icarus warns us of graph Transformers?👼 Last year, to organize the field of GNN research, I wrote the very popular maze-analogy: x.com/dom_beaini/sta… It is now revamped into a blogpost, with nicer visuals and more SOTA portal.valencelabs.com/blogs/post/maz…

Looking for events that bring the TechBio community together? Check out the mixers happening at Oxford and Cambridge next week.

Game changer for cheminformatic analysis! Thank you to the developers.

One of the nice things about Medchem is that it's designed for all stages of drug discovery, with a very intuitive API. Please check out the tutorials! #cheminfo

A companion piece by Hannah Wayment-Steele to the nature paper "Predicting multiple conformations via sequence clustering and AlphaFold2" Read the blog on Portal: portal.valencelabs.com/blogs/post/pre…

In the latest blog on Portal, Austin Tripp explores the use of genetic algorithms as strong baselines for moelcule generation. He also presents mol_ga, a simple, lightweight python package for genetic algorithms on molecules. Read more: portal.valencelabs.com/blogs/post/gen…

🧵1/6 We're so excited to announce the inaugural machine learning for drug discovery summer school! 🏫 What: Lectures from Yoshua Bengio, Anne Carpenter, PhD, @tiwarylab, Bharath Ramsundar, and more. 📍Where: Mila - Institut québécois d'IA 📅 When: June 12th - 21st Learn more here: portal.ml4dd.com

Spotted some molfeat users at the Polaris hackathon 👀 They're searching for quick and easy ways to test different molecular featurizers. molfeat.datamol.io/featurizers

1/ 🚀Today, we’re excited to launch Polaris! 🚀 Polaris is a platform where the ML community working on drug discovery problems can easily share and access datasets and benchmarks. Get started with just a few lines of code: polarishub.io

Excited to introduce the first steering committee (SC) from Polaris! This group of industry experts is focused on small-molecule, predictive modelling tasks and is collaborating to develop guidelines for benchmarking best practices. At Polaris, our mission is to bring innovators