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.
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! 🤠
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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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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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In a collaborative effort between the Farha Research Group and the Matter Lab, we provide a tutorial review for experimentalists looking to bring CV into their research.
Paper link: chemrxiv.org/engage/chemr...
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Paper link: chemrxiv.org/engage/chemr...
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August 25, 2025 at 5:55 PM
In a collaborative effort between the Farha Research Group and the Matter Lab, we provide a tutorial review for experimentalists looking to bring CV into their research.
Paper link: chemrxiv.org/engage/chemr...
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Paper link: chemrxiv.org/engage/chemr...
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What if, instead of trying to predict properties of every molecule, we focus on simply ranking them? After all, when running Bayesian optimization (BO) for drug/materials discovery, what matters is picking the best candidates first.
Paper: doi.org/10.1063/5.02...
Code: github.com/gkwt/rbo
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Paper: doi.org/10.1063/5.02...
Code: github.com/gkwt/rbo
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August 21, 2025 at 8:05 PM
What if, instead of trying to predict properties of every molecule, we focus on simply ranking them? After all, when running Bayesian optimization (BO) for drug/materials discovery, what matters is picking the best candidates first.
Paper: doi.org/10.1063/5.02...
Code: github.com/gkwt/rbo
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Paper: doi.org/10.1063/5.02...
Code: github.com/gkwt/rbo
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We're excited to present our latest article in Nature Machine Intelligence - Boosting the predictive power of protein representations with a corpus of text annotations.
Link: www.nature.com/articles/s42...
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Link: www.nature.com/articles/s42...
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August 21, 2025 at 7:34 PM
We're excited to present our latest article in Nature Machine Intelligence - Boosting the predictive power of protein representations with a corpus of text annotations.
Link: www.nature.com/articles/s42...
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Link: www.nature.com/articles/s42...
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We are delighted to announce that our perspective article, “Steering towards safe self-driving laboratories (SDLs),” has been accepted for publication in Nature Reviews Chemistry.
Link: www.nature.com/articles/s41...
Link: www.nature.com/articles/s41...
August 18, 2025 at 5:46 PM
We are delighted to announce that our perspective article, “Steering towards safe self-driving laboratories (SDLs),” has been accepted for publication in Nature Reviews Chemistry.
Link: www.nature.com/articles/s41...
Link: www.nature.com/articles/s41...
❤️ Hear some of our latest research live at ACS Fall 2025! The Matter Lab is heading to Washington, DC next week to share about chemistry digitization and self-driving labs. #ACSFall2025
Speakers:
Shi Xuan Leong, on 18 Aug, 4:15 pm
Sean Park, on 20 Aug, 4:45 pm
Speakers:
Shi Xuan Leong, on 18 Aug, 4:15 pm
Sean Park, on 20 Aug, 4:45 pm
August 18, 2025 at 4:02 PM
❤️ Hear some of our latest research live at ACS Fall 2025! The Matter Lab is heading to Washington, DC next week to share about chemistry digitization and self-driving labs. #ACSFall2025
Speakers:
Shi Xuan Leong, on 18 Aug, 4:15 pm
Sean Park, on 20 Aug, 4:45 pm
Speakers:
Shi Xuan Leong, on 18 Aug, 4:15 pm
Sean Park, on 20 Aug, 4:45 pm
Headed to Accelerate 2025? You cannot miss the presentations from The Matter Lab. We've got your back--here's your ultimate cheat sheet so you don't miss a thing.
#Accelerate2025 #AIinScience
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#Accelerate2025 #AIinScience
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August 8, 2025 at 6:28 PM
Headed to Accelerate 2025? You cannot miss the presentations from The Matter Lab. We've got your back--here's your ultimate cheat sheet so you don't miss a thing.
#Accelerate2025 #AIinScience
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#Accelerate2025 #AIinScience
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We're excited to share our latest work, led by Prof. Eugenia Kumacheva, Prof. David Cescon, and Prof. Alán Aspuru-Guzik, supported by New Frontiers in Research Fund (Canada) and CFREF's Acceleration Consortium.
Paper link: www.science.org/doi/10.1126/...
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Paper link: www.science.org/doi/10.1126/...
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August 7, 2025 at 6:42 PM
We're excited to share our latest work, led by Prof. Eugenia Kumacheva, Prof. David Cescon, and Prof. Alán Aspuru-Guzik, supported by New Frontiers in Research Fund (Canada) and CFREF's Acceleration Consortium.
Paper link: www.science.org/doi/10.1126/...
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Paper link: www.science.org/doi/10.1126/...
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🧜♀️Welcoming MERMaid to The Matter Lab!
Try it out here: github.com/aspuru-guzik...
Read about it here: www.sciencedirect.com/science/arti...
Brought to you by: Shi Xuan Leong, Sergio Pablo-García, Brandon Wong, and @aspuru.bsky.social
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Try it out here: github.com/aspuru-guzik...
Read about it here: www.sciencedirect.com/science/arti...
Brought to you by: Shi Xuan Leong, Sergio Pablo-García, Brandon Wong, and @aspuru.bsky.social
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August 5, 2025 at 9:42 PM
🧜♀️Welcoming MERMaid to The Matter Lab!
Try it out here: github.com/aspuru-guzik...
Read about it here: www.sciencedirect.com/science/arti...
Brought to you by: Shi Xuan Leong, Sergio Pablo-García, Brandon Wong, and @aspuru.bsky.social
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Try it out here: github.com/aspuru-guzik...
Read about it here: www.sciencedirect.com/science/arti...
Brought to you by: Shi Xuan Leong, Sergio Pablo-García, Brandon Wong, and @aspuru.bsky.social
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🚀 We're excited to share our latest work supported by CFREF's Acceleration Consortium. We have discovered a new class of water-soluble viologen-based polymers that open up exciting possibilities for sustainable, low-cost energy storage.
Link to paper: pubs.acs.org/doi/abs/10.1...
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Link to paper: pubs.acs.org/doi/abs/10.1...
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July 28, 2025 at 10:09 PM
🚀 We're excited to share our latest work supported by CFREF's Acceleration Consortium. We have discovered a new class of water-soluble viologen-based polymers that open up exciting possibilities for sustainable, low-cost energy storage.
Link to paper: pubs.acs.org/doi/abs/10.1...
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Link to paper: pubs.acs.org/doi/abs/10.1...
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🚀 Excited to share our latest Review paper published in Nature Reviews Chemistry, exploring how machine learning (ML), when integrated with high-throughput experimental and computational data, can accelerate the discovery and design of heterogeneous catalysts.
Paper link: lnkd.in/eYQkUsWn
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Paper link: lnkd.in/eYQkUsWn
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July 18, 2025 at 6:24 PM
🚀 Excited to share our latest Review paper published in Nature Reviews Chemistry, exploring how machine learning (ML), when integrated with high-throughput experimental and computational data, can accelerate the discovery and design of heterogeneous catalysts.
Paper link: lnkd.in/eYQkUsWn
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Paper link: lnkd.in/eYQkUsWn
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🚀🤖 Our latest work, published in Digital Discovery, introduces a simple yet effective benchmark for testing how well self-driving laboratories can search for experimental conditions, especially when not every setup is guaranteed to work.
Link: pubs.rsc.org/en/content/a...
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Link: pubs.rsc.org/en/content/a...
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July 16, 2025 at 5:13 PM
🚀🤖 Our latest work, published in Digital Discovery, introduces a simple yet effective benchmark for testing how well self-driving laboratories can search for experimental conditions, especially when not every setup is guaranteed to work.
Link: pubs.rsc.org/en/content/a...
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Link: pubs.rsc.org/en/content/a...
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