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.
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...
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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! 🤠
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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 🧪
Appreciate the shoutout! 🤝
And I just found this related Perspective by @aspuru.bsky.social and Varinia Bernales in Polyhedron where they argue that in #CompChem "we are at a crossroads where artificial intelligence will further democratize our discipline"
doi.org/10.1016/j.po...
doi.org/10.1016/j.po...
Redirecting
doi.org
September 11, 2025 at 4:43 PM
Appreciate the shoutout! 🤝
Our lab director, @aspuru.bsky.social, talking about the University of Toronto: “I am the happiest guy here.”
This Nature article shares his story, the experiences of other scientists who made international faculty moves, and advice for those considering such a leap.
www.nature.com/articles/d41...
This Nature article shares his story, the experiences of other scientists who made international faculty moves, and advice for those considering such a leap.
www.nature.com/articles/d41...
These scientists left the US in Trump’s first term: their tips on taking the leap
Nature talks to researchers about why they moved and how they relocated successfully.
www.nature.com
September 11, 2025 at 4:41 PM
Our lab director, @aspuru.bsky.social, talking about the University of Toronto: “I am the happiest guy here.”
This Nature article shares his story, the experiences of other scientists who made international faculty moves, and advice for those considering such a leap.
www.nature.com/articles/d41...
This Nature article shares his story, the experiences of other scientists who made international faculty moves, and advice for those considering such a leap.
www.nature.com/articles/d41...
Code for Quetzal is now available: github.com/aspuru-guzik...
Try it out now in Colab: colab.research.google.com/github/aspur...
Try it out now in Colab: colab.research.google.com/github/aspur...
September 8, 2025 at 4:23 PM
Code for Quetzal is now available: github.com/aspuru-guzik...
Try it out now in Colab: colab.research.google.com/github/aspur...
Try it out now in Colab: colab.research.google.com/github/aspur...
Congratulations to our lab director, Alán Aspuru-Guzik (@aspuru.bsky.social), on being named a Fellow of the Royal Society of Canada (RSC)! 🎊
Read all about it here: web.cs.toronto.edu/news-events/...
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Read all about it here: web.cs.toronto.edu/news-events/...
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September 4, 2025 at 4:48 PM
Congratulations to our lab director, Alán Aspuru-Guzik (@aspuru.bsky.social), on being named a Fellow of the Royal Society of Canada (RSC)! 🎊
Read all about it here: web.cs.toronto.edu/news-events/...
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Read all about it here: web.cs.toronto.edu/news-events/...
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Reposted by The Matter Lab
#ACSeminar📣 Material Discovery in The World Avatar Sept 11, 11 AM EST
Join Markus Kraft of #CambridgeUniversity as he explores The World Avatar (TWA), a dynamic framework for material discovery and knowledge representation.
Attend for free at @utoronto.ca or online: airtable.com/appYBjHgttvB...
Join Markus Kraft of #CambridgeUniversity as he explores The World Avatar (TWA), a dynamic framework for material discovery and knowledge representation.
Attend for free at @utoronto.ca or online: airtable.com/appYBjHgttvB...
September 2, 2025 at 4:41 PM
#ACSeminar📣 Material Discovery in The World Avatar Sept 11, 11 AM EST
Join Markus Kraft of #CambridgeUniversity as he explores The World Avatar (TWA), a dynamic framework for material discovery and knowledge representation.
Attend for free at @utoronto.ca or online: airtable.com/appYBjHgttvB...
Join Markus Kraft of #CambridgeUniversity as he explores The World Avatar (TWA), a dynamic framework for material discovery and knowledge representation.
Attend for free at @utoronto.ca or online: airtable.com/appYBjHgttvB...
Ever wondered how to get organic chemists to synthesize the molecules you designed with your newest generative AI model?
Please check out our latest article: “The elephant in the lab: Synthesizability in generative small-molecule design”.
🐘 Link to preprint: chemrxiv.org/engage/chemr...
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Please check out our latest article: “The elephant in the lab: Synthesizability in generative small-molecule design”.
🐘 Link to preprint: chemrxiv.org/engage/chemr...
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September 3, 2025 at 9:50 PM
Ever wondered how to get organic chemists to synthesize the molecules you designed with your newest generative AI model?
Please check out our latest article: “The elephant in the lab: Synthesizability in generative small-molecule design”.
🐘 Link to preprint: chemrxiv.org/engage/chemr...
[1/4]
Please check out our latest article: “The elephant in the lab: Synthesizability in generative small-molecule design”.
🐘 Link to preprint: chemrxiv.org/engage/chemr...
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Excited to share our most recent work: “Learning with springs and sticks” — now on arXiv!
Paper link: arxiv.org/abs/2508.19015
Project page (with animations & code): bestquark.github.io/springs-and-...
Authors: @realmantilla.bsky.social, @aspuru.bsky.social
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Paper link: arxiv.org/abs/2508.19015
Project page (with animations & code): bestquark.github.io/springs-and-...
Authors: @realmantilla.bsky.social, @aspuru.bsky.social
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August 28, 2025 at 6:18 PM
Excited to share our most recent work: “Learning with springs and sticks” — now on arXiv!
Paper link: arxiv.org/abs/2508.19015
Project page (with animations & code): bestquark.github.io/springs-and-...
Authors: @realmantilla.bsky.social, @aspuru.bsky.social
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Paper link: arxiv.org/abs/2508.19015
Project page (with animations & code): bestquark.github.io/springs-and-...
Authors: @realmantilla.bsky.social, @aspuru.bsky.social
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Have you ever wanted to use computer vision to speed up your materials research, but weren’t sure where to start?
High-throughput synthesis can generate huge libraries of new materials. However, characterization often lags behind, becoming the real bottleneck in discovery.
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High-throughput synthesis can generate huge libraries of new materials. However, characterization often lags behind, becoming the real bottleneck in discovery.
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August 25, 2025 at 5:55 PM
Have you ever wanted to use computer vision to speed up your materials research, but weren’t sure where to start?
High-throughput synthesis can generate huge libraries of new materials. However, characterization often lags behind, becoming the real bottleneck in discovery.
[1/6]
High-throughput synthesis can generate huge libraries of new materials. However, characterization often lags behind, becoming the real bottleneck in discovery.
[1/6]
Reposted by The Matter Lab
I feel we are already at Chemists 4.0. Chemists of today should know a domain area of chemistry, computational chemistry associated with it, principles of AI, and automation as well. A combination of the 4 or at least 3 of them would make them ready for the changes we will see in how science is done
Is chemist v2.0 a vision built on the hope for future progress? Or is it already here? Costas Zois gathers some perspectives.
A reality check on Chemist v2.0
Is the new version full of bugs or worth using?
www.chemistryworld.com
August 23, 2025 at 12:48 PM
I feel we are already at Chemists 4.0. Chemists of today should know a domain area of chemistry, computational chemistry associated with it, principles of AI, and automation as well. A combination of the 4 or at least 3 of them would make them ready for the changes we will see in how science is done