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... [1/3]

Coming soon to Chemical Science: SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation 📜 arxiv.org/abs/2507.02752 By Shuan Chen, Gunwook Nam, @aspuru.bsky.social, and Yousung Jung. [1/5]

The 2025 Accelerate Conference was our biggest yet! We welcomed 435 attendees from nearly 20 countries to @marsdd.bsky.social & @torontosri.bsky.social on the @utoronto.ca campus. Take a look back: acceleration.utoronto.ca/news/acceler...

Exciting news from Liverpool Chemistry #chemsky #chemchat news.liverpool.ac.uk/2025/11/18/u...

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... [1/6]

Two AC self-driving labs at @utoronto.ca + #UBC are reshaping how scientists purify chemicals, thanks to new NSERC Alliance funding and a partnership with Bristol Myers Squibb. Read the full story: acceleration.utoronto.ca/news/this-ch...

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/... [1/5]

We visited Chemical Valley in Sarnia, ON, to learn about the impact of petrochemical production on Indigenous lands. Led by Aamjiwnaang community members Vanessa Gray + Beze Gray, the tour emphasized the need for ethical, community-informed research: acceleration.utoronto.ca/news/toxic-t...

I stand by my statement. All sandwiches are tacos.

We’re grateful to Chemical & Engineering News for highlighting @aspuru.bsky.social and our group’s perspective in their latest article on whether quantum computing could become the next transformative technology for chemistry, much like AI has been over the past decade. cen.acs.org/business/qua...

📅 Join us on Tue, Nov 18 (10–11 AM EST) for our final AC seminar of the semester. Tim Cernak of University of Michigan will present “Combinatorial explosion: from atom-bond arrangements to exotic diseases”🚀 Attend in person @utoronto.ca or online: airtable.com/appYBjHgttvB...

Automation is reshaping research, but science education hasn’t kept up. Take a survey about the skills, competencies, and training needed for automated research labs: forms.gle/ZeDc2o33b1FR...

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

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 [1/6]

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... [1/4]

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

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

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)

Robotics around every corner! 🤖

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! 🤠 [1/4]

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... [1/8]

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 [1/6]

🎉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... [1/5]

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! [1/3]

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! 🤝

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...

Code for Quetzal is now available: github.com/aspuru-guzik... 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/... [1/7]

#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...

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]

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]

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]

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

Thrilled to work with the amazing Jiaru Bai at the @thematterlab.bsky.social

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 [1/5]

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... [1/4]

Check out the latest news on our quantum drug discovery research featured in C&EN (Chemical & Engineering News)! Paper link: www.nature.com/articles/s41... [1/4]

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...

❤️ 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

Thank you for the shoutout! Happy to see a strong interest in safety among other leading SDL researchers.

SDLs raise some new safety questions - here we introduce Chemist Eye, a distributed safety monitoring system designed to enhance situational awareness in SDLs. 👏 for Francisco Munguia-Galeano, who tested it for accident recognition by lying repeatedly on the lab floor. www.arxiv.org/pdf/2508.05148

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 [1/2]

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/... [1/7]

🧜‍♀️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 [1/3]

🚀 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... [1/5]

🚀 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 [1/5]