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.
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.
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!”
August 16, 2026 at 8:13 PM
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!”
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
August 14, 2026 at 2:47 PM
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
Reposted by Alán Aspuru-Guzik
Our new Digital Discovery themed collection on ‘Quantum Computing for Chemistry, Material Science and Biotechnology’ has now been published online! Read this collection at the link below:
blogs.rsc.org/dd/ddquant25/
blogs.rsc.org/dd/ddquant25/
July 29, 2026 at 10:34 AM
Our new Digital Discovery themed collection on ‘Quantum Computing for Chemistry, Material Science and Biotechnology’ has now been published online! Read this collection at the link below:
blogs.rsc.org/dd/ddquant25/
blogs.rsc.org/dd/ddquant25/
Reposted by Alán Aspuru-Guzik
🎉 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....
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Official announcement: www.ieti.net/news/detail....
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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 ...
www.ieti.net
July 15, 2026 at 4:15 PM
🎉 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....
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Official announcement: www.ieti.net/news/detail....
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Reposted by Alán Aspuru-Guzik
💠Introducing Clari, a generative model to predict organic crystal structure in seconds, enabling virtual screening of organic molecules on the basis of solid-state properties.
📜 arxiv.org/abs/2606.03199
👩💻 huggingface.co/the-matter-l...
💻 github.com/aspuru-guzik...
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📜 arxiv.org/abs/2606.03199
👩💻 huggingface.co/the-matter-l...
💻 github.com/aspuru-guzik...
[1/4]
July 14, 2026 at 4:41 PM
💠Introducing Clari, a generative model to predict organic crystal structure in seconds, enabling virtual screening of organic molecules on the basis of solid-state properties.
📜 arxiv.org/abs/2606.03199
👩💻 huggingface.co/the-matter-l...
💻 github.com/aspuru-guzik...
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📜 arxiv.org/abs/2606.03199
👩💻 huggingface.co/the-matter-l...
💻 github.com/aspuru-guzik...
[1/4]
Reposted by Alán Aspuru-Guzik
📢 Join our Schmidt AI in Science Program Information Session!
🗓️ August 5th, 2026
⏰ 11:00 AM–12:00 PM
💻 Virtual
Hear directly from current fellows as they share their experiences, insights, and tips!
👉Register here: forms.office.com/r/nQiRgKU0EU
🗓️ August 5th, 2026
⏰ 11:00 AM–12:00 PM
💻 Virtual
Hear directly from current fellows as they share their experiences, insights, and tips!
👉Register here: forms.office.com/r/nQiRgKU0EU
June 24, 2026 at 2:52 PM
📢 Join our Schmidt AI in Science Program Information Session!
🗓️ August 5th, 2026
⏰ 11:00 AM–12:00 PM
💻 Virtual
Hear directly from current fellows as they share their experiences, insights, and tips!
👉Register here: forms.office.com/r/nQiRgKU0EU
🗓️ August 5th, 2026
⏰ 11:00 AM–12:00 PM
💻 Virtual
Hear directly from current fellows as they share their experiences, insights, and tips!
👉Register here: forms.office.com/r/nQiRgKU0EU
Reposted by Alán Aspuru-Guzik
Our 2026 Chemical Science Lectureship Winner Alán Aspuru-Guzik @aspuru.bsky.social will be speaking at the Chemical Science Symposium on the 29-30th October!
Further information on the event, as well as how to register or submit a poster abstract can be found here: rsc.li/chemscisymp2...
Further information on the event, as well as how to register or submit a poster abstract can be found here: rsc.li/chemscisymp2...
June 17, 2026 at 9:56 AM
Our 2026 Chemical Science Lectureship Winner Alán Aspuru-Guzik @aspuru.bsky.social will be speaking at the Chemical Science Symposium on the 29-30th October!
Further information on the event, as well as how to register or submit a poster abstract can be found here: rsc.li/chemscisymp2...
Further information on the event, as well as how to register or submit a poster abstract can be found here: rsc.li/chemscisymp2...
Reposted by Alán Aspuru-Guzik
How will AI & chemistry intersect in 2050? And what does the future hold for science in the age of AI? AC Director @aspuru.bsky.social explores the history of chemistry & materials science to imagine the future & a possible new era of materials by design. Read the essay: amacad.org/publication/...
June 9, 2026 at 1:25 PM
How will AI & chemistry intersect in 2050? And what does the future hold for science in the age of AI? AC Director @aspuru.bsky.social explores the history of chemistry & materials science to imagine the future & a possible new era of materials by design. Read the essay: amacad.org/publication/...
Reposted by Alán Aspuru-Guzik
Chemistry Stories: Alán Aspuru-Guzik recognized in BetaKit’s second Most Ambitious issue: uoft.me/ChemistryBet...
June 2, 2026 at 5:23 PM
Chemistry Stories: Alán Aspuru-Guzik recognized in BetaKit’s second Most Ambitious issue: uoft.me/ChemistryBet...
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!
📢 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 will deliver his Lectureship at the 2026 #ChemSciSymposium on 29–30 October in London, UK: rsc.li/chemscisymp2026
#ChemSky #🧪
June 1, 2026 at 11:36 AM
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!
Reposted by Alán Aspuru-Guzik
Interested in Editorship? CanJChem is seeking Associate Editors to oversee submissions, make editorial decisions, and contribute to the journal's direction and growth.
See details and apply here ▶️ cdnsciencepub.com/do/10.1139/n...
#ChemSky #realtimechem
See details and apply here ▶️ cdnsciencepub.com/do/10.1139/n...
#ChemSky #realtimechem
cdnsciencepub.com
May 25, 2026 at 8:41 PM
Interested in Editorship? CanJChem is seeking Associate Editors to oversee submissions, make editorial decisions, and contribute to the journal's direction and growth.
See details and apply here ▶️ cdnsciencepub.com/do/10.1139/n...
#ChemSky #realtimechem
See details and apply here ▶️ cdnsciencepub.com/do/10.1139/n...
#ChemSky #realtimechem
Reposted by Alán Aspuru-Guzik
From alchemy to AI-chemy: how will AI reshape the future of chemistry and materials discovery?
In Dædalus, @aspuru.bsky.social reflects on the relationship between matter, minds, and tools, from the rise of modern chemistry to today’s AI-driven systems.
🔗 www.amacad.org/publication/...
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In Dædalus, @aspuru.bsky.social reflects on the relationship between matter, minds, and tools, from the rise of modern chemistry to today’s AI-driven systems.
🔗 www.amacad.org/publication/...
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May 22, 2026 at 6:29 PM
From alchemy to AI-chemy: how will AI reshape the future of chemistry and materials discovery?
In Dædalus, @aspuru.bsky.social reflects on the relationship between matter, minds, and tools, from the rise of modern chemistry to today’s AI-driven systems.
🔗 www.amacad.org/publication/...
[1/4]
In Dædalus, @aspuru.bsky.social reflects on the relationship between matter, minds, and tools, from the rise of modern chemistry to today’s AI-driven systems.
🔗 www.amacad.org/publication/...
[1/4]
Reposted by Alán Aspuru-Guzik
New preprint: Computational Prediction of Substrate Scope of a Homogeneous Catalyst: The Case of Metal-free C-H Borylation by a Frustrated Lewis Pair Catalyst doi.org/10.26434/che... #compchem
May 21, 2026 at 1:40 PM
New preprint: Computational Prediction of Substrate Scope of a Homogeneous Catalyst: The Case of Metal-free C-H Borylation by a Frustrated Lewis Pair Catalyst doi.org/10.26434/che... #compchem
Reposted by Alán Aspuru-Guzik
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/...
A special number at Theoretical Chemistry Accounts is currently accepting contributions.
Let's celebrate the #CompChem Fiesta!
link.springer.com/collections/...
May 12, 2026 at 6:08 PM
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/...
A special number at Theoretical Chemistry Accounts is currently accepting contributions.
Let's celebrate the #CompChem Fiesta!
link.springer.com/collections/...
Status: Vibecoding with @variniabernales.bsky.social . Stay tuned!
May 4, 2026 at 12:33 AM
Status: Vibecoding with @variniabernales.bsky.social . Stay tuned!
Reposted by Alán Aspuru-Guzik
🚀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
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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
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April 30, 2026 at 3:26 PM
🚀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
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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
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Paris in one confusion: Q. “Do you have wireless?” A. “Do you want the wine list?”
April 25, 2026 at 2:27 PM
Paris in one confusion: Q. “Do you have wireless?” A. “Do you want the wine list?”
Reposted by Alán Aspuru-Guzik
Everyone is racing to build agents for science, but what how about letting scientific agents build themselves?
Here we built El Agente Forjador where agents forge ⚒️ their own tools on demand for quantum chemistry and quantum dynamics.
📜 arxiv.org/abs/2604.14609
Here we built El Agente Forjador where agents forge ⚒️ their own tools on demand for quantum chemistry and quantum dynamics.
📜 arxiv.org/abs/2604.14609
April 24, 2026 at 8:56 PM
Everyone is racing to build agents for science, but what how about letting scientific agents build themselves?
Here we built El Agente Forjador where agents forge ⚒️ their own tools on demand for quantum chemistry and quantum dynamics.
📜 arxiv.org/abs/2604.14609
Here we built El Agente Forjador where agents forge ⚒️ their own tools on demand for quantum chemistry and quantum dynamics.
📜 arxiv.org/abs/2604.14609
Reposted by Alán Aspuru-Guzik
What if AI could write quantum circuits to help us design next-generation materials?
We’re excited to share our new preprint: "Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations".
📃 arxiv.org/abs/2603.12859
We’re excited to share our new preprint: "Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations".
📃 arxiv.org/abs/2603.12859
March 17, 2026 at 9:00 PM
What if AI could write quantum circuits to help us design next-generation materials?
We’re excited to share our new preprint: "Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations".
📃 arxiv.org/abs/2603.12859
We’re excited to share our new preprint: "Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations".
📃 arxiv.org/abs/2603.12859
Reposted by Alán Aspuru-Guzik
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"
March 6, 2026 at 8:09 PM
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"
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
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
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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
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Coupled Cluster con MōLe: Molecular Orbital Learning for Neural Wavefunctions
Density 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...
arxiv.org
February 27, 2026 at 8:10 PM
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.
February 22, 2026 at 6:08 PM
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.
Reposted by Alán Aspuru-Guzik
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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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]
February 6, 2026 at 7:33 PM
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]
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]