@aspuru
Professor of Chemistry and Computer Science University of Toronto Faculty member, Vector Institute Director, Acceleration Consortium Senior Director of Quantum Chemistry NVIDIA My views expressed here are personal and are not those of my employers.
Obama: "We are living in a time where it can be hard to hope. Each day we wake up to some new assault on our democratic institutions. Another setback to the idea of the rule of law ... but this man - Rev. Jesse Jackson - inspires us to take a harder path ... bc if we don't step up, nobody else will"
The way to train the BioMetagenome and sequence embedding as BioNLP for large scale sequence inferences.
As tabular data and inferences.
I, on the other hand, am friendly with Alanine, as it is named after me.
*chemistry ! Oops
Our work on MōLE, our AI approach to learn the coupled cluster wave function to accelerate quantum chemsitry is out now! #ai4science #compchemsky #chemsky #ai @thematterlab.bsky.social
What the white eagle doesn’t understand is that the águila real (Iztcuahtlli), the cóndor (Kuntur), and the goose (Niska) share the continent. And that they together are stronger the any bald-eagle (gringo) bully.
The future of quantum chemistry research is being redefined today.
After 8 months of exploration and hard work, we are thrilled to introduce two agents for chemistry:
⚛️ El Agente Quntur for quantum computing, and
🔬 El Agente Estructural for molecular geometry generation and manipulation.
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Our second agent, El Agente Estructural (“Structural” in Spanish) is a multimodal, natural-language–driven agent for molecular geometry generation and manipulation.
🔗 www.arxiv.org/abs/2602.048...
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Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing conventional orbital isosurfaces in red and blue bubbles.
Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing volumetric electron density in shades of red and blue clouds
Obviously a lot is going on (gestures widely)
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
Renovations are really coming along at #UofT's Lash Miller building! This updated building will be the central hub of the Acceleration Consortium and our centre for materials research and innovation! @chemuoft.bsky.social @utoronto.ca @aspuru.bsky.social
#chemsky #compchemsky
What the world thinks of Prime Minister @mark-carney.bsky.social 🇨🇦
This is the best speech, just from a pure rhetoric perspective - its sophistication and persuasiveness - that I've seen a politician deliver in a good long while. Really recommend watching or reading the whole thing.
En una mañana, a menos diez, me tomé un té. Mitad mate, mitad pu’er.
New substack post in The Matter Blotter, where we ask you the question: What do you want El Agente to do? Please listen. and let us know!
substack.com/@aspuru/note...
#compchemsky #chemsky
@molecularxtal.bsky.social @kizzythechemist.bsky.social As promised, here is our substack post that touches on this topic
substack.com/@aspuru/note...
Agreed! Based on all of this conversation, I will make a substack post and also accelerate the development of El Agente Pirata. It has many security implications that will take time to get in the hands of everybody but I agree the feature is very important.
Keep the questions coming of course! Yes, we have a planned scheme to support your local resources (El Agente Pirata) hence the name. That one, unlike Gráfico is still just a point in the roadmap with no code yet but we totally agree with the use case as a huge democratization opportunity!
Stay tuned for our paper on El Agente Gráfico. It will cover both points in some aspects and further work we are doing on El Agente Pirata will complete the vision. We should have a preprint of Gráfico soon out there!
Yes, we support GPU access in our cloud alpha. I am not clear what you mean by API access ? Access to an API to talk to the tools directly?
Agents are the answer #statytuned #elagente @variniabernales.bsky.social Pre-register at elagente.ca
Check out work on #digitaltwins of #selfdrivinglabs New work out in Nature Computational Science
Enter the MATTERIX!
#chemsky #compchemsky #ai #robotics
Happy New Year!
We began the year by reading this amazing Chemistry World article by @robinson-julia.bsky.social on how AI agents are democratising computational chemistry.
🔗 www.chemistryworld.com/news/ai-agen...
Image source: © Caroline Chapple, Courtesy of Chemistry World.
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We are missing some quantum chemistry ones
Resonance
Orbital Momentum
The Exchange
The Radical
Through the double slit
The Bond
The Conical
El Agente Cuántico is a multi-agent AI system that translates natural-language scientific goals into fully executed and validated quantum simulations across diverse software frameworks.
@jperezsa.bsky.social , @variniabernales.bsky.social , @aspuru.bsky.social
arxiv.org/abs/2512.18847
Fun new paper out today! A new tool to explore how electronic density changes during chemical reactions. #compchem
pubs.acs.org/doi/10.1021/...
This might be a Christmas present for someone looking for a position in #TheoChem #CompChem #ChemJobs
Faculty position in Theoretical Chemistry at the University of Liege, Belgium
www.uliege.be/cms/c_205421...
Via the Psi-K mailing list
www.jiscmail.ac.uk/cgi-bin/wa-j...
