aspuru.bsky.social - Profile | ThreadSky | a Reddit-style client for Bluesky

Last week, our #SchmidtAIinSci retreat was an energizing event filled with thoughtful discussions around current wins 🙌 and future goals 🚀. Attendees formed new connections 🤝 and built bridges 🌉, gaining a strong sense of community➡️ a key element of our program's success!

submitted 21 hours ago • 1 comment

I am one of the 18,000! ¡Felicidades, Benasque!

submitted 1 day ago • 0 comments

Now out in @beilstein-institut.bsky.social Journal of Organic Chemistry doi.org/10.3762/bjoc... #compchem

submitted 7 days ago • 1 comment

New preprint from my group: Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups doi.org/10.26434/che... #compchem

submitted 163 days ago • 0 comments

Looking for a new #director! An outstanding, internationally recognized researcher in the fields of: #Chemistry or #MaterialScience, using #theory methods (incl., but not limited to, #MachineLearning techniques). Apply by AUG 31, 2025 tinyurl.com/mweajva3 #ML #compchem #ml4science #ai4science

submitted 8 days ago • 0 comments

the average number of citations to articles in the Journal of Cheminformatics dropped for the second year in a row. Still leading the #cheminformatics field, but no longer significantly. Meanwhile, I can publish in RSC's Digital Discovery for free (NL big deal) and J.Cheminform. not (excluded […]

submitted 9 days ago • 1 comment

This feels a bit like when your child does something amazing and you feel like you want to take the credit but can't really. My new book Alchemy: An Illustrated History has arrived, and it looks gorgeous.

submitted 9 days ago • 22 comments

US folks: If you have PhD students interested in 3+ months of compchem research in Austria, I can host them under the Marshall Plan Foundation’s competitive anniversary call. Rolling selection - early contact helps. Just reach out to me. #compchem www.marshallplan.at/news-2025/20...

submitted 14 days ago • 0 comments

Digital Discovery Issue 6 is now online and #openaccess! pubs.rsc.org/en/jour... Back cover: Yoshikawa et al., Perspective on “Self-driving laboratories in Japan” Read: doi.org/10.1039/D4DD... The artwork by Yumiko Miyahara includes an image by Kanda et al., licensed under CC BY 4.0.

submitted 15 days ago • 0 comments

🚀 Are you ready to join the next generation of AI experts? Now is the time to apply for the Schmidt AI in Science Postdoctoral Fellowship Program at @uoft.bsky.social, led by Profs. @aspuru.bsky.social and Lisa Strug.🚀 ➡ Valued at CAD $85,000 per year, for two years ➡ Apply by October 8, 2025

submitted 15 days ago • 0 comments

👾Excited to share our most recent work: “Quantum circuits as a game: A reinforcement-learning compiler for reconfigurable neutral-atom arrays” — now live on arXiv! We explore how reconfigurable neutral-atom arrays can be controlled more efficiently using reinforcement learning. [1/5]

submitted 18 days ago • 1 comment

#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.

submitted 22 days ago • 0 comments

The brain drain will be when scientists are forced into other careers/jobs so that they can keep paying the bills. They will never return. There aren't enough science jobs in other countries to absorb even a fraction of those laid off.

submitted 24 days ago • 19 comments

This week I have updated and revised an old blog post showing how to perform extended Hueckel calculations with the #RDKit. This is a fun one for me because it involves work I did back in grad school. :-) greglandrum.github.io/rdkit-blog/p...

submitted 27 days ago • 1 comment

A serious thing for Harvard to consider would be to relocate before the endowment is exhausted. Sell the campus land and move to another country and keep operating. Read the fate of CEU here below. They relocated several times and recently from Budapest to Vienna. en.wikipedia.org/wiki/Central...

submitted 27 days ago • 5 comments

Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions #compchem www.compchemhighlights.org/2025/05/repu...

submitted 29 days ago • 0 comments

Yesterday somebody at the @accelerationc.bsky.social told me “this is a classic SDL”. Glad to see that we are in the classic/OG stage of the field.

submitted 29 days ago • 0 comments

Go work with the amazing @valencekjell.com ! #chemsky

submitted 33 days ago • 0 comments

Check out our #50ScientistsThatInspire interviews with Drs. Lisa Maier, Alán Aspuru-Guzik, Ishmail Abdus-Saboor, & Sonia Yeh🧵 @lisamaierlab.bsky.social @aspuru.bsky.social @ishmailsaboor.bsky.social @sonia-yeh.bsky.social

submitted 35 days ago • 1 comment

Quetzalcoatl was a mighty god. Fast and powerful. Inspired by Quetzalcoatl, @auhcheng.bsky.social led the development of a fast and powerful molecular generative model for chemsitry! Follow @thematterlab.bsky.social to learn more about our group’s work and read the news of our research.

submitted 35 days ago • 1 comment

#Roboculture is a look Into the future of biological lab automation! Check out our new work in this space! @accelerationc.bsky.social

submitted 36 days ago • 0 comments

The Open Molecules 2025 dataset is out! With >100M gold-standard ωB97M-V/def2-TZVPD calcs of biomolecules, electrolytes, metal complexes, and small molecules, OMol is by far the largest, most diverse, and highest quality molecular DFT dataset for training MLIPs ever made 1/N

submitted 44 days ago • 5 comments

We're pleased to feature "A digital laboratory with a modular measurement system and standardized data format" by Nishio, Hitosugi et al. Read about how robotics can enable physical interconnection of instruments for automatic and autonomous science here: doi.org/10.1039/D4DD...

submitted 45 days ago • 0 comments

We’re excited to welcome a new member to the Matter Lab: El AgenteQ Specialty: Quantum Chemistry Operating mode: 24/7. No coffee. No ego. Just results and electrons. Contributions: arxiv.org/abs/2505.02484 [1/6]

submitted 46 days ago • 1 comment

Welcoming our first group member that is not made of flesh! El Agente! An AI agent for quantum chemistry. Don’t forget to pre-register for our cloud release slated for a few months from now. See thread below. #compchem #compchemsky #chemsky #chemistry #ai #science Please re-share

submitted 46 days ago • 1 comment

TANK vs TESLA "We've crushed fascism before and we'll crush it again" - ⁠WW2 veteran Ken, 98, in the tank

submitted 51 days ago • 2312 comments

The accessibility of state-of-the-art quantum chemistry is a core aspect of ORCA. We are therefore particularly proud that ORCA (@FACCTs & @orca-qc-official.bsky.social) is being used in such innovative projects as El Agente. Check it out! #ORCAqc #CompChem #LLM #QuantumChem #ChemSky

submitted 51 days ago • 1 comment