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.
New in Digital Discovery - Computer Vision Tutorial For Materials Design
High-throughput synthesis has scaled. Characterization hasn’t.
If you work in materials synthesis, characterization, or lab automation, this tutorial is for you.
📃 pubs.rsc.org/en/content/a...
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High-throughput synthesis has scaled. Characterization hasn’t.
If you work in materials synthesis, characterization, or lab automation, this tutorial is for you.
📃 pubs.rsc.org/en/content/a...
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January 15, 2026 at 8:09 PM
New in Digital Discovery - Computer Vision Tutorial For Materials Design
High-throughput synthesis has scaled. Characterization hasn’t.
If you work in materials synthesis, characterization, or lab automation, this tutorial is for you.
📃 pubs.rsc.org/en/content/a...
[1/6]
High-throughput synthesis has scaled. Characterization hasn’t.
If you work in materials synthesis, characterization, or lab automation, this tutorial is for you.
📃 pubs.rsc.org/en/content/a...
[1/6]
🧪🤖 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...
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January 8, 2026 at 10:28 AM
🧪🤖 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...
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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.
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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.
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We're honoured to have more than 550 subscribers since we re-launched The Matter Blotter 🤯
We have many more blog posts in the works, so subscribe here if you want to be in the loop: aspuru.substack.com
We have many more blog posts in the works, so subscribe here if you want to be in the loop: aspuru.substack.com
December 18, 2025 at 10:20 PM
We're honoured to have more than 550 subscribers since we re-launched The Matter Blotter 🤯
We have many more blog posts in the works, so subscribe here if you want to be in the loop: aspuru.substack.com
We have many more blog posts in the works, so subscribe here if you want to be in the loop: aspuru.substack.com
🔬 This week on The Matter Blotter, @gkwt.bsky.social presents: Ranking Models for Bayesian Optimization, a different way to think about Bayesian Optimization for self-driven molecular discovery.
👀 aspuru.substack.com/p/ranking-mo...
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👀 aspuru.substack.com/p/ranking-mo...
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December 18, 2025 at 10:17 PM
🔬 This week on The Matter Blotter, @gkwt.bsky.social presents: Ranking Models for Bayesian Optimization, a different way to think about Bayesian Optimization for self-driven molecular discovery.
👀 aspuru.substack.com/p/ranking-mo...
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👀 aspuru.substack.com/p/ranking-mo...
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Excited to share that our January paper, “Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors” has been recognized by Nature Biotechnology as one of the journal’s Top 10 research articles of 2025, and selected as the December cover article.
📜 www.nature.com/articles/s41...
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📜 www.nature.com/articles/s41...
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December 15, 2025 at 5:10 PM
Excited to share that our January paper, “Quantum-computing-enhanced algorithm unveils potential KRAS inhibitors” has been recognized by Nature Biotechnology as one of the journal’s Top 10 research articles of 2025, and selected as the December cover article.
📜 www.nature.com/articles/s41...
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📜 www.nature.com/articles/s41...
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In this way, we build on our prior perspective article - www.science.org/doi/10.1126/... - and begin charting the way towards less ground-state-centric chemistry on a quantum computer.
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December 8, 2025 at 3:37 PM
In this way, we build on our prior perspective article - www.science.org/doi/10.1126/... - and begin charting the way towards less ground-state-centric chemistry on a quantum computer.
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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.
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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.
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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.
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That’s what makes this breakthrough so exciting. Together with the Leek Group at Oxford, we built an LLM-driven AI agent capable of autonomously operating a real quantum processor. This system can perform hours-long calibrations of both single-qubit and two-qubit gates without human oversight.
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December 5, 2025 at 8:02 PM
That’s what makes this breakthrough so exciting. Together with the Leek Group at Oxford, we built an LLM-driven AI agent capable of autonomously operating a real quantum processor. This system can perform hours-long calibrations of both single-qubit and two-qubit gates without human oversight.
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🎯 In this week’s Matter Blotter, @zijian-zhang.bsky.social breaks down a milestone that pushes AI agents far beyond software automation into the heart of experimental quantum computing.
🔗 aspuru.substack.com/p/ai-agents-...
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🔗 aspuru.substack.com/p/ai-agents-...
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December 5, 2025 at 8:02 PM
🎯 In this week’s Matter Blotter, @zijian-zhang.bsky.social breaks down a milestone that pushes AI agents far beyond software automation into the heart of experimental quantum computing.
🔗 aspuru.substack.com/p/ai-agents-...
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🔗 aspuru.substack.com/p/ai-agents-...
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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...
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🔗 www.nature.com/articles/s41...
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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 28, 2025 at 8:13 PM
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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Using a search algorithm instead of a stochastic data-driven generator, we outperform state-of-the-art machine learning models at exploring synthetically accessible analogs while maintaining high structural similarity to original target molecules.
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November 28, 2025 at 7:07 PM
Using a search algorithm instead of a stochastic data-driven generator, we outperform state-of-the-art machine learning models at exploring synthetically accessible analogs while maintaining high structural similarity to original target molecules.
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SynTwins is a retrosynthesis-guided molecule design framework that finds synthetically accessible molecular analogs by emulating expert chemist strategies.
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November 28, 2025 at 7:07 PM
SynTwins is a retrosynthesis-guided molecule design framework that finds synthetically accessible molecular analogs by emulating expert chemist strategies.
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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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While bulky ligands are designed to enable difficult cross-couplings by promoting the main Suzuki-Miyaura catalytic cycle, we reveal that paradoxically the same structural motifs can impede cross-coupling product formation.
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November 19, 2025 at 5:48 PM
While bulky ligands are designed to enable difficult cross-couplings by promoting the main Suzuki-Miyaura catalytic cycle, we reveal that paradoxically the same structural motifs can impede cross-coupling product formation.
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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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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)
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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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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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...
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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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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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