The Matter Lab
@thematterlab.bsky.social
The materials for tomorrow, today.
We are the Matter Lab at the University of Toronto, led by Professor Alán Aspuru-Guzik. Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics.
We are the Matter Lab at the University of Toronto, led by Professor Alán Aspuru-Guzik. Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics.
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...
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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...
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Grammar-Driven SMILES Standardization with TokenSMILES.
📜 pubs.rsc.org/en/content/a...
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Reposted by The Matter Lab
Two AC self-driving labs at @utoronto.ca + #UBC are reshaping how scientists purify chemicals, thanks to new NSERC Alliance funding and a partnership with Bristol Myers Squibb.
Read the full story: acceleration.utoronto.ca/news/this-ch...
Read the full story: acceleration.utoronto.ca/news/this-ch...
November 20, 2025 at 3:57 PM
Two AC self-driving labs at @utoronto.ca + #UBC are reshaping how scientists purify chemicals, thanks to new NSERC Alliance funding and a partnership with Bristol Myers Squibb.
Read the full story: acceleration.utoronto.ca/news/this-ch...
Read the full story: acceleration.utoronto.ca/news/this-ch...
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/...
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📜 pubs.acs.org/doi/full/10....
🖥️ github.com/chertianser/...
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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 5:48 PM
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/...
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📜 pubs.acs.org/doi/full/10....
🖥️ github.com/chertianser/...
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Reposted by The Matter Lab
We visited Chemical Valley in Sarnia, ON, to learn about the impact of petrochemical production on Indigenous lands. Led by Aamjiwnaang community members Vanessa Gray + Beze Gray, the tour emphasized the need for ethical, community-informed research: acceleration.utoronto.ca/news/toxic-t...
November 18, 2025 at 4:04 PM
We visited Chemical Valley in Sarnia, ON, to learn about the impact of petrochemical production on Indigenous lands. Led by Aamjiwnaang community members Vanessa Gray + Beze Gray, the tour emphasized the need for ethical, community-informed research: acceleration.utoronto.ca/news/toxic-t...
Reposted by The Matter Lab
I stand by my statement. All sandwiches are tacos.
November 16, 2025 at 3:34 PM
I stand by my statement. All sandwiches are tacos.
We’re grateful to Chemical & Engineering News for highlighting @aspuru.bsky.social and our group’s perspective in their latest article on whether quantum computing could become the next transformative technology for chemistry, much like AI has been over the past decade.
cen.acs.org/business/qua...
cen.acs.org/business/qua...
Will quantum computing be chemistry’s next AI?
Despite billion-dollar investments, the technology faces hurdles that keeps its future uncertain
cen.acs.org
November 14, 2025 at 8:31 PM
We’re grateful to Chemical & Engineering News for highlighting @aspuru.bsky.social and our group’s perspective in their latest article on whether quantum computing could become the next transformative technology for chemistry, much like AI has been over the past decade.
cen.acs.org/business/qua...
cen.acs.org/business/qua...
Reposted by The Matter Lab
📅 Join us on Tue, Nov 18 (10–11 AM EST) for our final AC seminar of the semester. Tim Cernak of University of Michigan will present “Combinatorial explosion: from atom-bond arrangements to exotic diseases”🚀
Attend in person @utoronto.ca or online: airtable.com/appYBjHgttvB...
Attend in person @utoronto.ca or online: airtable.com/appYBjHgttvB...
November 14, 2025 at 3:13 PM
📅 Join us on Tue, Nov 18 (10–11 AM EST) for our final AC seminar of the semester. Tim Cernak of University of Michigan will present “Combinatorial explosion: from atom-bond arrangements to exotic diseases”🚀
Attend in person @utoronto.ca or online: airtable.com/appYBjHgttvB...
Attend in person @utoronto.ca or online: airtable.com/appYBjHgttvB...
Reposted by The Matter Lab
Automation is reshaping research, but science education hasn’t kept up. Take a survey about the skills, competencies, and training needed for automated research labs: forms.gle/ZeDc2o33b1FR...
November 12, 2025 at 5:09 PM
Automation is reshaping research, but science education hasn’t kept up. Take a survey about the skills, competencies, and training needed for automated research labs: forms.gle/ZeDc2o33b1FR...
Reposted by The Matter Lab
Nice joke but not for long :)
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
a woman wearing a black hat and a bow tie looks at the camera
ALT: a woman wearing a black hat and a bow tie looks at the camera
media.tenor.com
November 10, 2025 at 12:12 AM
Nice joke but not for long :)
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.
@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky
Reposted by The Matter Lab
Read the great work of @nicolasn.bsky.social who came to #Toronto and gave us an encyclopedic talk about his work on corrols. Looking forward to our collaboration @variniabernales.bsky.social @thematterlab.bsky.social @uoftcompsci.bsky.social
Finally our paper on copper corroles is out in Inorganic Chemistry @pubs.acs.org!
#chemsky #realtimechem #science #comp_chem
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Electronic Structure and Hypercorrole Features of Deprotonated Free-Base and Reduced Copper Corroles | Inorganic Chemistry pubs.acs.org/doi/10.1021/...
#chemsky #realtimechem #science #comp_chem
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Electronic Structure and Hypercorrole Features of Deprotonated Free-Base and Reduced Copper Corroles | Inorganic Chemistry pubs.acs.org/doi/10.1021/...
November 8, 2025 at 1:18 AM
Read the great work of @nicolasn.bsky.social who came to #Toronto and gave us an encyclopedic talk about his work on corrols. Looking forward to our collaboration @variniabernales.bsky.social @thematterlab.bsky.social @uoftcompsci.bsky.social
Check out our latest preprint: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture By Seunghee Han, Yeonghun Kang, Taeun Bae,
@variniabernales.bsky.social, @aspuru.bsky.social, and Jihan Kim.
📜: arxiv.org/abs/2511.03122
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@variniabernales.bsky.social, @aspuru.bsky.social, and Jihan Kim.
📜: arxiv.org/abs/2511.03122
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November 8, 2025 at 1:16 AM
Check out our latest preprint: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture By Seunghee Han, Yeonghun Kang, Taeun Bae,
@variniabernales.bsky.social, @aspuru.bsky.social, and Jihan Kim.
📜: arxiv.org/abs/2511.03122
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@variniabernales.bsky.social, @aspuru.bsky.social, and Jihan Kim.
📜: arxiv.org/abs/2511.03122
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Reposted by The Matter Lab
VAEs for molecular generation m: a novel take: arxiv.org/pdf/2511.02769
arxiv.org
November 6, 2025 at 4:28 PM
VAEs for molecular generation m: a novel take: arxiv.org/pdf/2511.02769
New paper out in PNAS Nexus!
Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
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Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
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Stereochemistry-aware string-based molecular generation
Abstract. This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials de
doi.org
November 5, 2025 at 6:01 PM
New paper out in PNAS Nexus!
Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
[1/4]
Molecules aren’t flat — so why should our models be?🧬
Our latest work "Stereochemistry-aware string-based molecular generation,” explores how considering stereochemistry changes the way machine learning models design molecules.
Link: doi.org/10.1093/pnas...
[1/4]
Our director, @aspuru.bsky.social, has been named alongside
Sheila McIlraith as AI2050 Senior Fellows by Schmidt Sciences.
The prestigious fellowship honours researchers advancing responsible innovation and the development of AI that benefits humanity.
Learn more: uoft.me/bYA
Sheila McIlraith as AI2050 Senior Fellows by Schmidt Sciences.
The prestigious fellowship honours researchers advancing responsible innovation and the development of AI that benefits humanity.
Learn more: uoft.me/bYA
Alán Aspuru-Guzik and Sheila McIlraith awarded AI2050 fellowships to advance research on beneficial AI
The U of T computer science faculty members have been named AI2050 Senior Fellows by Schmidt Sciences.
uoft.me
November 5, 2025 at 5:33 PM
Our director, @aspuru.bsky.social, has been named alongside
Sheila McIlraith as AI2050 Senior Fellows by Schmidt Sciences.
The prestigious fellowship honours researchers advancing responsible innovation and the development of AI that benefits humanity.
Learn more: uoft.me/bYA
Sheila McIlraith as AI2050 Senior Fellows by Schmidt Sciences.
The prestigious fellowship honours researchers advancing responsible innovation and the development of AI that benefits humanity.
Learn more: uoft.me/bYA
We’re relaunching The Matter Blotter — our Substack newsletter where the Matter Lab members will be writing about their research in greater detail, going beyond what’s possible on social media (and way past the Bluesky character limit!).
Subscribe here: aspuru.substack.com
Subscribe here: aspuru.substack.com
The Matter Blotter | Alan Aspuru-Guzik | Substack
accelerating science, chemistry and materials, quantum computing, artificial intelligence. Click to read The Matter Blotter, by Alan Aspuru-Guzik, a Substack publication with hundreds of subscribers.
aspuru.substack.com
November 5, 2025 at 5:07 PM
We’re relaunching The Matter Blotter — our Substack newsletter where the Matter Lab members will be writing about their research in greater detail, going beyond what’s possible on social media (and way past the Bluesky character limit!).
Subscribe here: aspuru.substack.com
Subscribe here: aspuru.substack.com
Want to read more about HIP? Do you have any burning questions, like:
Can we predict Hessians with correct equivariance?
Can we do this with any MLIP, like Mace or Uma?
Do we even need Hessians?
Head over to The Matter Blotter to find out now!
aspuru.substack.com/p/hip-hessia...
(Spoiler: Yes)
Can we predict Hessians with correct equivariance?
Can we do this with any MLIP, like Mace or Uma?
Do we even need Hessians?
Head over to The Matter Blotter to find out now!
aspuru.substack.com/p/hip-hessia...
(Spoiler: Yes)
November 4, 2025 at 9:47 PM
Want to read more about HIP? Do you have any burning questions, like:
Can we predict Hessians with correct equivariance?
Can we do this with any MLIP, like Mace or Uma?
Do we even need Hessians?
Head over to The Matter Blotter to find out now!
aspuru.substack.com/p/hip-hessia...
(Spoiler: Yes)
Can we predict Hessians with correct equivariance?
Can we do this with any MLIP, like Mace or Uma?
Do we even need Hessians?
Head over to The Matter Blotter to find out now!
aspuru.substack.com/p/hip-hessia...
(Spoiler: Yes)
Robotics around every corner! 🤖
I think I might’ve just found Organa on my way to the washroom @accelerationc.bsky.social
October 20, 2025 at 4:57 PM
Robotics around every corner! 🤖
Reposted by The Matter Lab
My current routine. And I do indeed get a second cup on my way into my temporary @thematterlab.bsky.social office #toronto
October 17, 2025 at 1:39 PM
My current routine. And I do indeed get a second cup on my way into my temporary @thematterlab.bsky.social office #toronto
What do transition state search, geometry relaxation, zero point energy corrections, and extrema classification have in common? They all require Hessians!
The problem is, accurate Hessians are really expensive, even with MLIPs. We say, just shoot 'em from the HIP! 🤠
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The problem is, accurate Hessians are really expensive, even with MLIPs. We say, just shoot 'em from the HIP! 🤠
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October 8, 2025 at 5:47 PM
What do transition state search, geometry relaxation, zero point energy corrections, and extrema classification have in common? They all require Hessians!
The problem is, accurate Hessians are really expensive, even with MLIPs. We say, just shoot 'em from the HIP! 🤠
[1/4]
The problem is, accurate Hessians are really expensive, even with MLIPs. We say, just shoot 'em from the HIP! 🤠
[1/4]
Excited to share our new article: “Quantum algorithm for vibronic dynamics: case study on singlet fission solar cell design”, now published in Quantum Science and Technology!
📜 Paper: doi.org/10.1088/2058...
📝 Blog post overview: pennylane.ai/blog/2025/02...
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📜 Paper: doi.org/10.1088/2058...
📝 Blog post overview: pennylane.ai/blog/2025/02...
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September 30, 2025 at 3:58 PM
Excited to share our new article: “Quantum algorithm for vibronic dynamics: case study on singlet fission solar cell design”, now published in Quantum Science and Technology!
📜 Paper: doi.org/10.1088/2058...
📝 Blog post overview: pennylane.ai/blog/2025/02...
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📜 Paper: doi.org/10.1088/2058...
📝 Blog post overview: pennylane.ai/blog/2025/02...
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We're extremely happy to share that our paper, ⭐ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals⭐, was accepted to NeurIPS 2025 as a spotlight paper.
Link to preprint: arxiv.org/abs/2503.08305
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Link to preprint: arxiv.org/abs/2503.08305
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September 24, 2025 at 8:53 PM
We're extremely happy to share that our paper, ⭐ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitals⭐, was accepted to NeurIPS 2025 as a spotlight paper.
Link to preprint: arxiv.org/abs/2503.08305
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Link to preprint: arxiv.org/abs/2503.08305
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🎉Excited to share our new perspective: “Connecting the concepts of quantum state tomography and molecular representations for machine learning” — now on ChemRxiv!
Link: doi.org/10.26434/che...
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Link: doi.org/10.26434/che...
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September 19, 2025 at 2:30 PM
🎉Excited to share our new perspective: “Connecting the concepts of quantum state tomography and molecular representations for machine learning” — now on ChemRxiv!
Link: doi.org/10.26434/che...
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Link: doi.org/10.26434/che...
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As a multicultural group, we are proud to celebrate #HispanicHeritageMonth by highlighting our two directors, @aspuru.bsky.social and @variniabernales.bsky.social, along with former Matter Lab member Joel Yuen-Zhou, who have been recognized as Latin American Trailblazers by C&EN!
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To celebrate #HispanicHeritageMonth, we are highlighting stories of chemists with Latin American roots. Read more about C&EN’s Trailblazers: cen.acs.org/careers/dive... #HHM #chemsky 🧪
September 17, 2025 at 2:34 PM
As a multicultural group, we are proud to celebrate #HispanicHeritageMonth by highlighting our two directors, @aspuru.bsky.social and @variniabernales.bsky.social, along with former Matter Lab member Joel Yuen-Zhou, who have been recognized as Latin American Trailblazers by C&EN!
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Reposted by The Matter Lab
To celebrate #HispanicHeritageMonth, we are highlighting stories of chemists with Latin American roots. Read more about C&EN’s Trailblazers: cen.acs.org/careers/dive... #HHM #chemsky 🧪
September 15, 2025 at 2:35 PM
To celebrate #HispanicHeritageMonth, we are highlighting stories of chemists with Latin American roots. Read more about C&EN’s Trailblazers: cen.acs.org/careers/dive... #HHM #chemsky 🧪