Varinia Bernales
@variniabernales.bsky.social
Reposted by Varinia Bernales
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 Varinia Bernales
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 Varinia Bernales
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
Reposted by Varinia Bernales
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
Reposted by Varinia Bernales
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
Reposted by Varinia Bernales
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]
Reposted by Varinia Bernales
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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Reposted by Varinia Bernales
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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Reposted by Varinia Bernales
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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Reposted by Varinia Bernales
🎉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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Reposted by Varinia Bernales
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 Varinia Bernales
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 🧪
Reposted by Varinia Bernales
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...
Reposted by Varinia Bernales
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 10, 2025 at 9:41 AM
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...
Reposted by Varinia Bernales
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...
Reposted by Varinia Bernales
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 Varinia Bernales
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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Reposted by Varinia Bernales
With all the recent interest in physical machine learning, @realmantilla.bsky.social and I wondered what would be a mechanical machine learning system? We devised a simple springs and sticks model that leads to very interesting thermodynamics learning limits.
#chemsky
#physicssky #machinelearning
#chemsky
#physicssky #machinelearning
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 9:13 PM
With all the recent interest in physical machine learning, @realmantilla.bsky.social and I wondered what would be a mechanical machine learning system? We devised a simple springs and sticks model that leads to very interesting thermodynamics learning limits.
#chemsky
#physicssky #machinelearning
#chemsky
#physicssky #machinelearning
Reposted by Varinia Bernales
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
[1/4]
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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Reposted by Varinia Bernales
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.
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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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Reposted by Varinia Bernales
A hands-on tutorial on computer vision for chemistry coming out of @thematterlab.bsky.social in collaboration with @omarfarha.bsky.social ‘s lab led by Matter lab’s director of research @variniabernales.bsky.social
@accelerationc.bsky.social
#chemsky
#compchemsky #computervision #selfdrivinglabs
@accelerationc.bsky.social
#chemsky
#compchemsky #computervision #selfdrivinglabs
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]
August 25, 2025 at 6:32 PM
A hands-on tutorial on computer vision for chemistry coming out of @thematterlab.bsky.social in collaboration with @omarfarha.bsky.social ‘s lab led by Matter lab’s director of research @variniabernales.bsky.social
@accelerationc.bsky.social
#chemsky
#compchemsky #computervision #selfdrivinglabs
@accelerationc.bsky.social
#chemsky
#compchemsky #computervision #selfdrivinglabs
Reposted by Varinia Bernales
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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Reposted by Varinia Bernales
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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Reposted by Varinia Bernales
Quantum computing meets AI to fight cancer
The system generated thousands of targets for KRas a difficult-to-drug protein involved in cancers. cen.acs.org/acs-news/acs... #chemsky 🧪
The system generated thousands of targets for KRas a difficult-to-drug protein involved in cancers. cen.acs.org/acs-news/acs... #chemsky 🧪
Quantum computing meets AI to fight cancer
The system generated thousands of targets for KRas a difficult-to-drug protein involved in cancers
cen.acs.org
August 19, 2025 at 3:00 PM
Quantum computing meets AI to fight cancer
The system generated thousands of targets for KRas a difficult-to-drug protein involved in cancers. cen.acs.org/acs-news/acs... #chemsky 🧪
The system generated thousands of targets for KRas a difficult-to-drug protein involved in cancers. cen.acs.org/acs-news/acs... #chemsky 🧪
Reposted by Varinia Bernales
Congratulations to @aspuru.bsky.social and all the members of @thematterlab.bsky.social for this exceptional piece 🥳👏🧪🤖 (We need a new emoji for #SDLs)
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 6:35 PM
Congratulations to @aspuru.bsky.social and all the members of @thematterlab.bsky.social for this exceptional piece 🥳👏🧪🤖 (We need a new emoji for #SDLs)