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.
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 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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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
[1/4]
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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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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⚛️ Curious about getting into quantum computing for quantum chemistry? Check out our new primer published in ACS InFocus. 📙 [1/4]
June 30, 2025 at 3:29 PM
⚛️ Curious about getting into quantum computing for quantum chemistry? Check out our new primer published in ACS InFocus. 📙 [1/4]
What’s inside?
😈 QC-Daemon – a transformer-based RL agent that treats compilation as a Markov decision process.
🎯 Up to 20% lower log-infidelity on 100-qubit circuit benchmarks by learning how & when to shuffle atoms.
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😈 QC-Daemon – a transformer-based RL agent that treats compilation as a Markov decision process.
🎯 Up to 20% lower log-infidelity on 100-qubit circuit benchmarks by learning how & when to shuffle atoms.
[3/5]
June 9, 2025 at 5:18 PM
What’s inside?
😈 QC-Daemon – a transformer-based RL agent that treats compilation as a Markov decision process.
🎯 Up to 20% lower log-infidelity on 100-qubit circuit benchmarks by learning how & when to shuffle atoms.
[3/5]
😈 QC-Daemon – a transformer-based RL agent that treats compilation as a Markov decision process.
🎯 Up to 20% lower log-infidelity on 100-qubit circuit benchmarks by learning how & when to shuffle atoms.
[3/5]