#chemsky #compchem

1 week left to apply for this Assistant Professorship at Chalmers!

Join us in Gothenburg for the 3rd CHAIR Structured Learning Workshop! Very exciting line-up of speakers and we expect lots of engaging discussions, too. Attendance is free but you need to apply as we have limited slots.

1/ 🧪 Scikit-Mol Update: New Features + Applicability Domain Estimation! We've just released v0.6.0 — bringing feature-based AD estimators and a series of improvements to help you better validate and trust your chemistry + ML models. 🔍🧠

This week's #RDKit blog post shows how to use the built-in drawing code to create a more complex figure. greglandrum.github.io/rdkit-blog/p...

This is Marco Rubio explaining how the USA promised to defend Ukraine forever if they got rid of their nuclear arsenal left after the Soviet Union fell. This is why lil marco was sinking into the couch. He was hoping we wouldn’t find it…so don’t RT right now this very second.

🚀 Scikit-Mol Update: Better Documentation, Smoother Contributions! 📚 Thanks to the amazing work of Anton Siomchen, our documentation is now easier to access and navigate! Explore the updated docs here: 👉 scikit-mol.readthedocs.io/en/latest/ #ScikitMol #Chemoinformatics #MachineLearning

The new #RDKit blog post demonstrates how to easily save molecular structures to PNG and SVG files and retrieve them later. greglandrum.github.io/rdkit-blog/p...

🚀 Speed up your Illustrator workflow & save hours! I tested manual vs. automated workflows: 🕒 Manual: 56:39 ⏳ ⚡ Automated: 12:21 🚀 🎥 Watch the video & see the difference! Join my FREE 4-week course on Illustrator automation! 👉 programs.productivista.com/pack #AdobeIllustrator #Automation #Design

Automate Your Packaging Workflow in Illustrator Repetitive tasks in Illustrator? No thanks. Learn to automate labels, hangtags & packaging design—no coding needed! ✨ Join my free 4-week course & work smarter. ➡️ programs.productivista.com/pack #AdobeIllustrator #Automation #GraphicDesign

1/6 🚀 Scikit-Mol 0.4.6 is Here! 🚀 We’re excited to announce the release of Scikit-Mol 0.4.6. A huge thank you to @Anton Sionchem for contributing to this update! #Scikit-Mol #OpenSource #Python #RDKit #Scikit-Learn

🚀 Excited to share updates to RDEditor! Thanks to open-source contributions, we’ve made big strides in molecule visualization & stereo chemistry. Huge shoutout to Jack Day for the meticulous work! 👏 pypi.org/project/rded...

🎉 Excited to announce the release of Scikit-Mol 0.4.5! Big thanks to Anton Siomchen for contributing two amazing PRs that bring bug fixes, robustness improvements, and under-the-hood enhancements. 🧪 #Chemoinformatics #MachineLearning

The first #RDKit blog post of the year is a short one showing how to change the ways atoms and bonds are represented in fingerprints. greglandrum.github.io/rdkit-blog/p...

2024 Reflections This year was full of challenges and growth. Losing my job was tough, but it became a catalyst for creativity and collaboration. Here's what I accomplished in numbers: 🚪 1 job lost 🤝 3 consulting contracts 🧪 4 preprints + 1 journal paper 💻 2 new OSS projects #Growth #Innovation

Started with a scripting jam, ended with a burst of creativity! 🎇 I used ChatGPT for scripts, MATE for sparkles, and GIFStudio to create this New Year’s GIF. Experimenting with AI, recorded actions, and extensions made it quick and fun. Happy New Year! 🎉 #Scripting #AI #GIFMaking #HappyNewYear

🎄New Christmas Preprint: RandomNets🎄 Efficient ensemble neural networks for QSAR/QSPR! ✅ 25% boost in prediction performance ✅ Trains 25 implicit networks in ~2x the time of one ✅ Provides uncertainty estimates Preprint: chemrxiv.org/engage/chemr...

❄️ The Christmas release is here! ❄️ Introducing scikit-learn 1.6 with: 🟢 2 major features & 34 improvements 🔵 5 efficiency boosts & 21 enhancements 🟡 14 API changes 🔴 30 fixes 👥 160 amazing contributors youtu.be/7wiHChpwJe8

Just another helpful reminder that a human being on a bicycle is the most efficient amongst all animals and machines in terms of energy consumed in moving a certain distance as a function of body weight. Obvs.

OTD in 1994 Russia signed the Budapest Memorandum, guaranteeing Ukraine's territorial integrity in exchange for their nukes, 44 Ukrainian heavy bombers (Tu-22) and 1,068 Kh-55 cruise missiles. Which have been fired at Ukraine in this war.

There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries: greglandrum.github.io/rdkit-blog/p... #ChemSky

EAN-13 barcode directly in Illustrator? 🛒📊 Yes, it’s possible! With this script, you can generate a barcode from a 13-digit text inside Adobe Illustrator! ✨ Quick and easy to use ✨ Perfect for packaging design #AdobeIllustrator #BarcodeGenerator #EAN13 youtu.be/wmPq0lUi90A?...

1️⃣ Updates for Scikit-Mol! Scikit-Mol has received key maintenance updates thanks to Benjamin Ries. It integrates @rdkit.bsky.social featurization into @scikit-learn.bsky.social pipelines, making deployable molecular ML models easier. Check it out: github.com/EBjerrum/sci...

What better first post than to advertise this position. Come join our group! Our group is recruiting a postdoctoral researcher for a project on reactive machine learning potentials. Reposts and spreading the word to interested people in your network appreciated! jobs.ethz.ch/job/view/JOP...

Hi all. This is my first post! I am writing a course on cheminformatics for computer scientists, and wonder if anyone has a good example of how #cheminf has helped in drug or materials discovery, to make it relevant to them.. #compchem