Esben
@cheminformania.com
I like chemistry, computers and drug discovery. Sometimes blogs about cheminformatics, ML and neural networks for chemistry at cheminformania.com. Open source fanatic and science preprinter.
Reposted by Esben
#ChemRxiv would love your help! Give us your thoughts on preprints in a brief survey (americanchemical.co1.qualtrics.com/jfe/form/SV_...), whether or not you've ever posted a #preprint before. Your feedback will help us focus on the best possible ways to support open science in chemistry.
ChemRxiv Community Survey
ChemRxiv is conducting a survey to better understand your views on preprints. Your input will be invaluable in helping us shape new features, understand your questions or concerns about preprints, and...
americanchemical.co1.qualtrics.com
June 6, 2025 at 8:44 AM
Reposted by Esben
1 week left to apply for this Assistant Professorship at Chalmers!
We are recruiting a colleague to our division at Chalmers in Data-Driven Life Science (broadly defined), a competitive starting package is offered and you get to be part of a support, yet young and ambitious research environment. Apply here: www.chalmers.se/en/about-cha...
Vacancies
www.chalmers.se
April 26, 2025 at 7:38 AM
1 week left to apply for this Assistant Professorship at Chalmers!
Reposted by Esben
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.
Registration for this years CHAIR Structured Learning Workshop is open. Speakers include: Klaus Robert Müller, Jens Sjölund, @alextong.bsky.social ,
@janstuehmer.bsky.social, @arnauddoucet.bsky.social, @marcocuturi.bsky.social , Marta Betcke,
Elena Agliari, Beatriz Seoane, Alessandro Ingrosso
@janstuehmer.bsky.social, @arnauddoucet.bsky.social, @marcocuturi.bsky.social , Marta Betcke,
Elena Agliari, Beatriz Seoane, Alessandro Ingrosso
2025 CHAIR Structured Learning Workshop
Welcome to the 2025 Chalmers AI Research Center Workshop for Structured Learning. In this workshop we broadly cover topics related to Structured Learning targeting specifically the following questions...
ui.ungpd.com
April 24, 2025 at 2:58 PM
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. 🔍🧠
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. 🔍🧠
April 8, 2025 at 2:29 PM
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. 🔍🧠
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. 🔍🧠
Reposted by Esben
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...
greglandrum.github.io/rdkit-blog/p...
Drawing on drawings – RDKit blog
Making more complex figures with the RDKit molecule drawing code.
greglandrum.github.io
March 7, 2025 at 10:02 AM
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...
greglandrum.github.io/rdkit-blog/p...
Reposted by Esben
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.
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.
March 2, 2025 at 4:55 PM
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.
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
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
scikit-mol
scikit-learn classes for molecular vectorization using RDKit
scikit-mol.readthedocs.io
February 21, 2025 at 3:15 PM
🚀 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
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
Reposted by Esben
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...
greglandrum.github.io/rdkit-blog/p...
Storing molecules in images – RDKit blog
PNG as a format for storing molecules.
greglandrum.github.io
February 15, 2025 at 4:34 AM
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...
greglandrum.github.io/rdkit-blog/p...
Reposted by Esben
🚀 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
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
February 11, 2025 at 10:44 AM
🚀 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
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
Reposted by Esben
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
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
Master Actions and Scripts forFaster Hangtags & Labels Workflow
programs.productivista.com
February 10, 2025 at 7:31 AM
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
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
🚀 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
February 4, 2025 at 3:03 PM
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
🚀 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...
pypi.org
January 17, 2025 at 3:04 PM
🚀 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
January 10, 2025 at 2:41 PM
🎉 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
Reposted by Esben
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...
greglandrum.github.io/rdkit-blog/p...
Using custom atom and bond invariants with fingerprint generators – RDKit blog
More fine-grained control over the details of how a fingerprint is generated.
greglandrum.github.io
January 10, 2025 at 7:27 AM
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...
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
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
December 31, 2024 at 3:02 PM
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
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
Reposted by Esben
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
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
December 29, 2024 at 2:27 PM
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
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...
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...
RandomNets Improve Neural Network Regression Performance via Implicit Ensembling
Artificial feed-forward neural networks have long been recognized as powerful machine learning models and are widely used in QSAR and QSPR modeling of molecular properties. Inspired by Random Forest m...
chemrxiv.org
December 27, 2024 at 2:53 PM
🎄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...
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...
Reposted by Esben
❄️ 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
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
scikit-learn Version 1.6.0 Release Highlights
YouTube video by scikit-learn
youtu.be
December 20, 2024 at 9:44 AM
❄️ 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
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
Reposted by Esben
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.
Obvs.
December 8, 2024 at 6:15 AM
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.
Obvs.
Reposted by Esben
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.
44 Ukrainian heavy bombers (Tu-22) and 1,068 Kh-55 cruise missiles.
Which have been fired at Ukraine in this war.
December 5, 2024 at 6:59 AM
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.
44 Ukrainian heavy bombers (Tu-22) and 1,068 Kh-55 cruise missiles.
Which have been fired at Ukraine in this war.
Reposted by Esben
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
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Introducing Synthon Searching – RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
greglandrum.github.io
December 3, 2024 at 7:21 AM
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
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Reposted by Esben
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?...
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?...
Barcode EAN-13 in Adobe Illustrator
YouTube video by Ekaterina Bjerrum
youtu.be
November 27, 2024 at 12:45 PM
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?...
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...
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...
GitHub - EBjerrum/scikit-mol: scikit-learn classes for molecular vectorization using RDKit
scikit-learn classes for molecular vectorization using RDKit - EBjerrum/scikit-mol
github.com
November 26, 2024 at 3:04 PM
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...
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...