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.
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...
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🔗 arxiv.org/abs/2601.15743
🖥️ Demo: huggingface.co/spaces/SNU-M...
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January 27, 2026 at 8:05 AM
Reposted by Alán Aspuru-Guzik
What the world thinks of Prime Minister @mark-carney.bsky.social 🇨🇦
January 22, 2026 at 3:46 PM
What the world thinks of Prime Minister @mark-carney.bsky.social 🇨🇦
Reposted by Alán Aspuru-Guzik
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.
January 20, 2026 at 11:01 PM
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.
January 18, 2026 at 2:32 PM
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
substack.com/@aspuru/note...
#compchemsky #chemsky
January 11, 2026 at 5:53 PM
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
substack.com/@aspuru/note...
#compchemsky #chemsky
Check out work on #digitaltwins of #selfdrivinglabs New work out in Nature Computational Science
Enter the MATTERIX!
#chemsky #compchemsky #ai #robotics
Enter the MATTERIX!
#chemsky #compchemsky #ai #robotics
🧪🤖 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...
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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]
January 8, 2026 at 3:05 PM
Check out work on #digitaltwins of #selfdrivinglabs New work out in Nature Computational Science
Enter the MATTERIX!
#chemsky #compchemsky #ai #robotics
Enter the MATTERIX!
#chemsky #compchemsky #ai #robotics
Reposted by Alán Aspuru-Guzik
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 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.
[1/5]
January 6, 2026 at 4:34 AM
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 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.
[1/5]
Reposted by Alán Aspuru-Guzik
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
@jperezsa.bsky.social , @variniabernales.bsky.social , @aspuru.bsky.social
arxiv.org/abs/2512.18847
El Agente Cuántico: Automating quantum simulations
Quantum 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...
arxiv.org
December 23, 2025 at 3:10 PM
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
@jperezsa.bsky.social , @variniabernales.bsky.social , @aspuru.bsky.social
arxiv.org/abs/2512.18847
Reposted by Alán Aspuru-Guzik
Fun new paper out today! A new tool to explore how electronic density changes during chemical reactions. #compchem
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Electron Density Transport During Chemical Reactions
Statistical approaches are an increasingly powerful technique for characterizing changes in the electronic structure during reactions or molecular excitations. High-throughput studies in complex envir...
pubs.acs.org
December 23, 2025 at 11:13 PM
Fun new paper out today! A new tool to explore how electronic density changes during chemical reactions. #compchem
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Reposted by Alán Aspuru-Guzik
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...
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...
www.uliege.be
December 24, 2025 at 3:11 PM
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...
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...
Life is what happens in between useless customer service calls, trying to "verify your identity" or "cancel an account".
a cartoon character with an angry look on his face and the words freetopsticker below him
ALT: a cartoon character with an angry look on his face and the words freetopsticker below him
media.tenor.com
December 15, 2025 at 6:08 PM
Life is what happens in between useless customer service calls, trying to "verify your identity" or "cancel an account".
Reposted by Alán Aspuru-Guzik
New in Digital Discovery: An example of shedding light on chemistry via dynamics.
🔗 pubs.rsc.org/en/Content/A...
We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states.
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🔗 pubs.rsc.org/en/Content/A...
We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states.
[1/6]
December 8, 2025 at 3:37 PM
New in Digital Discovery: An example of shedding light on chemistry via dynamics.
🔗 pubs.rsc.org/en/Content/A...
We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states.
[1/6]
🔗 pubs.rsc.org/en/Content/A...
We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states.
[1/6]
Reposted by Alán Aspuru-Guzik
Delighted to see this paper finally out. I had the initial discussion with @aspuru.bsky.social that set us on this path well over a decade ago. Well done to my co-authors who did all the real work.
New in Digital Discovery: An example of shedding light on chemistry via dynamics.
🔗 pubs.rsc.org/en/Content/A...
We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states.
[1/6]
🔗 pubs.rsc.org/en/Content/A...
We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states.
[1/6]
December 8, 2025 at 3:44 PM
Delighted to see this paper finally out. I had the initial discussion with @aspuru.bsky.social that set us on this path well over a decade ago. Well done to my co-authors who did all the real work.
Reposted by Alán Aspuru-Guzik
I’m hiring
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
December 6, 2025 at 12:39 PM
I’m hiring
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
1-year postdoc position in computational chemistry at the University of Copenhagen
The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)
Please share #compchem
The obsession with the ground state over dynamical properties is misguided in the field of quantum computing for chemistry. Molecules are dynamic objects not in their ground state. Let’s estimate their properties dynamically! Learn more about it below.
#chemsky #compchemsky #quantumcomputing
#chemsky #compchemsky #quantumcomputing
Now in Science: Cracking quantum chemistry with quantum computers - a new perspective article by Philipp Schleich and @aspuru.bsky.social
🔗 www.science.org/doi/epdf/10....
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🔗 www.science.org/doi/epdf/10....
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Cracking chemistry with quantum simulations
Dynamic characteristics of complex chemical reactions can be accurately modeled by a quantum computer
www.science.org
December 6, 2025 at 12:52 AM
The obsession with the ground state over dynamical properties is misguided in the field of quantum computing for chemistry. Molecules are dynamic objects not in their ground state. Let’s estimate their properties dynamically! Learn more about it below.
#chemsky #compchemsky #quantumcomputing
#chemsky #compchemsky #quantumcomputing
Reposted by Alán Aspuru-Guzik
Thrilled to share a new review article exploring a rapidly emerging frontier: how state-of-the-art AI is transforming quantum computing (QC).
🔗 www.nature.com/articles/s41...
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🔗 www.nature.com/articles/s41...
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December 3, 2025 at 5:26 PM
Thrilled to share a new review article exploring a rapidly emerging frontier: how state-of-the-art AI is transforming quantum computing (QC).
🔗 www.nature.com/articles/s41...
[1/5]
🔗 www.nature.com/articles/s41...
[1/5]
Reposted by Alán Aspuru-Guzik
We are proud to announce that ORCA 6.1.1 has been released and is available here:
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
ORCA Forum - Downloads
orcaforum.kofo.mpg.de
December 2, 2025 at 1:50 PM
We are proud to announce that ORCA 6.1.1 has been released and is available here:
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
orcaforum.kofo.mpg.de/app.php/dlex...
This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.
Reposted by Alán Aspuru-Guzik
I am looking forward to participating in Faraday Discussion's Molecular excited states theory and experiment, 14-16 September 2026, Cambridge, UK, rsc.li/excitedstate...
Deadline for Oral abstract submissions is 15 December 2025.
#compchem #aichem #mlchem
Deadline for Oral abstract submissions is 15 December 2025.
#compchem #aichem #mlchem
December 3, 2025 at 5:26 AM
I am looking forward to participating in Faraday Discussion's Molecular excited states theory and experiment, 14-16 September 2026, Cambridge, UK, rsc.li/excitedstate...
Deadline for Oral abstract submissions is 15 December 2025.
#compchem #aichem #mlchem
Deadline for Oral abstract submissions is 15 December 2025.
#compchem #aichem #mlchem
This week, The Matter Blotter dives into a recent work that we introduced earlier this year: the Springs and Sticks Model, developed by @realmantilla.bsky.social and @aspuru.bsky.social.
🔗 aspuru.substack.com/p/the-spring...
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🔗 aspuru.substack.com/p/the-spring...
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November 29, 2025 at 12:47 AM
Subscribe to The Matter Blotter to keep getting updates about our lab’s work. We are ramping up the substack to provide human-written accounts of what the papers are about!
Check this week’s about our springs and sticks model by @realmantilla.bsky.social !
Check this week’s about our springs and sticks model by @realmantilla.bsky.social !
This week, The Matter Blotter dives into a recent work that we introduced earlier this year: the Springs and Sticks Model, developed by @realmantilla.bsky.social and @aspuru.bsky.social.
🔗 aspuru.substack.com/p/the-spring...
[1/3]
🔗 aspuru.substack.com/p/the-spring...
[1/3]
November 29, 2025 at 12:46 AM
Subscribe to The Matter Blotter to keep getting updates about our lab’s work. We are ramping up the substack to provide human-written accounts of what the papers are about!
Check this week’s about our springs and sticks model by @realmantilla.bsky.social !
Check this week’s about our springs and sticks model by @realmantilla.bsky.social !
Reposted by Alán Aspuru-Guzik
Reposted by Alán Aspuru-Guzik
Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation ( @jacs.acspublications.org ): pubs.acs.org/doi/10.1021/... ( @aspuru.bsky.social , @thematterlab.bsky.social )
November 24, 2025 at 9:27 PM
Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation ( @jacs.acspublications.org ): pubs.acs.org/doi/10.1021/... ( @aspuru.bsky.social , @thematterlab.bsky.social )
Reposted by Alán Aspuru-Guzik
Thrilled to share the results of a great collaboration from Cinvestav Mérida, Cinvestav Zacatenco, and the University of Toronto:
Grammar-Driven SMILES Standardization with TokenSMILES.
📜 pubs.rsc.org/en/content/a...
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Grammar-Driven SMILES Standardization with TokenSMILES.
📜 pubs.rsc.org/en/content/a...
[1/6]
November 21, 2025 at 8:12 PM
Thrilled to share the results of a great collaboration from Cinvestav Mérida, Cinvestav Zacatenco, and the University of Toronto:
Grammar-Driven SMILES Standardization with TokenSMILES.
📜 pubs.rsc.org/en/content/a...
[1/6]
Grammar-Driven SMILES Standardization with TokenSMILES.
📜 pubs.rsc.org/en/content/a...
[1/6]
Out now in JACS! We show that under typical Suzuki-Miyaura cross-coupling conditions, bulky ligands can promote palladium-catalyzed protodeboronation.
📜 pubs.acs.org/doi/full/10....
🖥️ github.com/chertianser/...
[1/5]
📜 pubs.acs.org/doi/full/10....
🖥️ github.com/chertianser/...
[1/5]
Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation
The Suzuki–Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction....
pubs.acs.org
November 19, 2025 at 9:44 PM