Alán Aspuru-Guzik

Alán Aspuru-Guzik

@aspuru.bsky.social

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.

5.9K followers1.2K following398 posts

Alán Aspuru-Guzik reposted

The Matter Lab
@thematterlab.bsky.social

What does a cofolding model do with chemistry it has never seen? We answer this in our new preprint: A prospective CDK2 inhibitor discovery campaign guided by Boltz-2. Preprint: doi.org/10.26434/che... Code: github.com/papidocha/CD... Data: doi.org/10.5281/zeno...

doi.orgDiscovery of Nanomolar CDK2 Inhibitors Using Boltz-2 | ChemRxivThe computational design of small-molecule ligands for pharmaceutical targets has historically been hindered by a strict trade-off between screening throughput and predictive accuracy. While next-gene...

Alán Aspuru-Guzik reposted

The Matter Lab
@thematterlab.bsky.social

🤔 What if AI could not only automate scientific experiments, but also design and build the laboratories needed to perform them? We are excited to introduce Self-Building Labs (SBL), a new paradigm for autonomous scientific laboratories! 🌐 self-building-labs.github.io 📜 arxiv.org/abs/2610.23826

Alán Aspuru-Guzik@aspuru.bsky.social

Tired: Self-Driving Lab Wired: Self-Building Lab arxiv.org/abs/2610.23826

arxiv.orgSelf-Building LabsSelf-driving laboratories (SDLs) accelerate scientific discovery by automating experimental execution and optimization. AI agents can increasingly propose new experiments, but existing SDLs can only r...

Alán Aspuru-Guzik reposted

The Matter Lab
@thematterlab.bsky.social

We are all proud of our director, @aspuru.bsky.social. C&EN’s Trailblazers profile captures his prioneering work across chemistry, AI and robotics, but also the mentor who has welcomed hundreds of scientists to The Matter Lab. cen.acs.org/physical-che...

cen.acs.orgAlán Aspuru-Guzik blurs the boundaries between chemistry, AI, and roboticsThe 2024 Trailblazers guest editor also gives chemists the tools to accelerate their science
Alán Aspuru-Guzik
@aspuru.bsky.social

Read this @cenmag articule about @variniabernales.bsky.social bernales.org it is a privilege leading the Matter Lab with her.

bernales.orgVarinia Bernales — AI for Science | University of TorontoVarinia Bernales, Assistant Professor at the University of Toronto, building autonomous agents for quantum chemistry and self-driving laboratories.
C&EN (Chemical & Engineering News)@cenmag.bsky.social

Varinia Bernales develops safer chemicals while making science more equitable This computational chemist advocates for women in science. #HispanicHeritageMonth #chemsky 🧪

cen.acs.orgVarinia Bernales develops chemicals that are safer for humans and the environmentThis computational chemist is also a strong advocate for women in science
Alán Aspuru-Guzik
@aspuru.bsky.social

Acabo de ver un vídeo de Instagram donde se ve como se hacen las pulseritas de hilo de macramé tipo Coyoacán. Y dije “Yo sería un desastre haciendo eso” a lo que mi pareja responde “¡Que bueno que estudiaste!”

Alán Aspuru-Guzik
@aspuru.bsky.social

I called an electrician. A “woman” in a “call center with background tying noise” answered but had weird lags and called me “Alan” at the end of each sentence. I realized after 2-3 sentences I was talking to an AI agent. It was proficient enough to take my message but it was very annoying. 1/2

Alán Aspuru-Guzik
@aspuru.bsky.social

I think we are in the Uncanny Valley moment of talking to AI agents on the phone. Better than the automated systems that banks and so on use, but still not human-like and eery

Alán Aspuru-Guzik reposted

The Matter Lab
@thematterlab.bsky.social

🎉 We are proud to congratulate our lab director, @aspuru.bsky.social, on his election as an IETI Distinguished Fellow (DFIETI) in the 12th Annual Class of IETI Fellows for 2026. Official announcement: www.ieti.net/news/detail.... [1/4]

ieti.net International Engineering and Technology Institute International Engineering and Technology Institute (IETI) is the non-profit organization (no membership fees) that promotes the innovations of Science, Engineering and Technology across the world. In ...
Alán Aspuru-Guzik
@aspuru.bsky.social

Honoured to give the Chemical @chemicalscience.rsc.org lectureship this Fall! I am especially fond of this recognition as I was the first theoretical/computational associate editor when the journal was in its early days. Glad to come back full circle and give this lecture!

Chemical Science@chemicalscience.rsc.org

📢 We are delighted to announce that Professor Alán Aspuru-Guzik @aspuru.bsky.social has won the 2026 Chemical Science Lectureship! (rsc.li/chemsci-lectureship26) Alán will deliver his Lectureship at the 2026 #ChemSciSymposium on 29–30 October in London, UK: rsc.li/chemscisymp2026 #ChemSky #🧪

Alán Aspuru-Guzik reposted

<Joaquin | Barroso>
@joaquinbarroso.bsky.social

This is great news! The 25th edition of the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) is in one year and getting closer! A special number at Theoretical Chemistry Accounts is currently accepting contributions. Let's celebrate the #CompChem Fiesta! link.springer.com/collections/...

link.springer.com25th edition of the Mexican Meeting on Theoretical Physical Chemistry (RMFQT)For over a quarter of a century, the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) has served primarily as a national forum, with an increasingly ...
Juan Carlos Sancho-García@quantumalicante.bsky.social

Theoretical Chemistry Accouts (@springer.springernature.com) collaborates with the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) celebrating its 25th edition. Ready for submissions! Thank to @joaquinbarroso.bsky.social for leading the first steps #theochem #compchem #quantumchem

Alán Aspuru-Guzik reposted

The Matter Lab
@thematterlab.bsky.social

🚀Excited to share our latest work: “Optimizing ground state preparation protocols with autoresearch”. We explore how language-model coding agents can automate the optimization of ground-state preparation protocols in quantum computing & classical quantum simulation. 🔗 arxiv.org/abs/2604.25610 [1/4]

Alán Aspuru-Guzik reposted

Aaron Rupar
@atrupar.com

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"

Alán Aspuru-Guzik
@aspuru.bsky.social

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

The Matter Lab@thematterlab.bsky.social

Coupled cluster is the gold standard of quantum chemistry, but its steep scaling limits its routine use. We introduce the MōLe model, the first equivariant neural architecture that directly predicts CC excitation amplitudes from Hartree-Fock molecular orbitals. 📃 arxiv.org/abs/2602.20232 [1/7]

arxiv.orgCoupled Cluster con MōLe: Molecular Orbital Learning for Neural WavefunctionsDensity functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theo...
Alán Aspuru-Guzik
@aspuru.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.

Brent Toderian@brenttoderian.bsky.social

If you’re wondering why most of the world hates the United States these days, and was cheering for Canada. This is from the White House, for God’s sake.

Alán Aspuru-Guzik reposted

The Matter Lab
@thematterlab.bsky.social

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. [1/7]

Alán Aspuru-Guzik reposted

The Matter Lab
@thematterlab.bsky.social

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... [1/7]

The Matter Lab@thematterlab.bsky.social

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. [1/7]

Alán Aspuru-Guzik reposted

Geoff Hutchison
@geoffhutchison.net

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

Alán Aspuru-Guzik
@aspuru.bsky.social

#chemsky #compchemsky

The Matter Lab@thematterlab.bsky.social

New preprint: Materealize — a multi-agent deliberation system for end-to-end material design and synthesis. 🔗 arxiv.org/abs/2601.15743 🖥️ Demo: huggingface.co/spaces/SNU-M... [1/7]

Alán Aspuru-Guzik reposted

Chris Hayes
@chrislhayes.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.

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Alán Aspuru-Guzik
@aspuru.bsky.social

Check out work on #digitaltwins of #selfdrivinglabs New work out in Nature Computational Science Enter the MATTERIX! #chemsky #compchemsky #ai #robotics

The Matter Lab@thematterlab.bsky.social

🧪🤖 New paper in Nature Computer Science! What if you could design, test, and refine automated chemistry workflows before touching the lab? We present “MATTERIX: toward a digital twin for robotics-assisted chemistry laboratory automation”. 🔗 www.nature.com/articles/s43... [1/6]

Alán Aspuru-Guzik reposted

The Hilbert Space Post
@hilbertspacepost.bsky.social

Replying to @hilbertspacepost.bsky.social

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

arxiv.orgEl Agente Cuántico: Automating quantum simulationsQuantum simulation is central to understanding and designing quantum systems across physics and chemistry. Yet it has barriers to access from both computational complexity and computational perspectiv...