From alchemy to AI-chemy: how will AI reshape the future of chemistry and materials discovery? In Dædalus, @aspuru.bsky.social reflects on the relationship between matter, minds, and tools, from the rise of modern chemistry to today’s AI-driven systems. 🔗 www.amacad.org/publication/... [1/4]

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🚀Excited to share our latest work: “Optimizing ground state preparation protocols with autoresearch”. We explore how language-model coding agents can automate the optimization of ground-state preparation protocols in quantum computing & classical quantum simulation. 🔗 arxiv.org/abs/2604.25610 [1/4]

The broader idea: if a quantum routine can be executed and scored, coding agents can help automate part of the tedious hyperparameter/protocol-search loop. Kudos to @realmantilla.bsky.social, Jérôme F. Gonthier, Ignacio Gustin, @variniabernales.bsky.social, and @aspuru.bsky.social 🎉 [4/4]

Kudos to authors: @zijian-zhang.bsky.social, Aiwei Yin, Amaan Baweja, Jiaru Bai, Ignacio Gustin, @variniabernales.bsky.social, @aspuru.bsky.social

Everyone is racing to build agents for science, but what how about letting scientific agents build themselves? Here we built El Agente Forjador where agents forge ⚒️ their own tools on demand for quantum chemistry and quantum dynamics. 📜 arxiv.org/abs/2604.14609

We’re excited to welcome the NVIDIA team to campus today for a special seminar led by NVIDIA’s Director of Digital Biology Anthony Costa—join us today, March 30 at 4:30 PM EST! Register now to attend in person at @utoronto.ca: airtable.com/appYBjHgttvB...

"A mobile robotic process chemist", just published in @digital-discovery.rsc.org pubs.rsc.org/en/content/a... Video shows 3 back-to-back autonomous reaction cycles (make product, analyse product (HPLC-MS), isolate solid product, clean reactor, check reactor is clean, loop) over 20 h. Reactor = 1 L

Our perspective, Connecting the concepts of quantum state tomography and molecular representations for machine learning", is now published in Digital Discovery🎉 Here, we explore how ideas from quantum state tomography can inform representation learning in molecular ML 🔗 doi.org/10.1039/D5DD... [1/5]

Coupled cluster is the gold standard of quantum chemistry, but its steep scaling limits its routine use. We introduce the MōLe model, the first equivariant neural architecture that directly predicts CC excitation amplitudes from Hartree-Fock molecular orbitals. 📃 arxiv.org/abs/2602.20232 [1/7]

Another duo of agents dropping today: El Agente Gráfico 📃 arxiv.org/abs/2602.17902 📽️ www.youtube.com/playlist?lis... El Agente Sólido 📃 arxiv.org/abs/2602.17886 [1/7]

Next up, El Agente Sólido is a hierarchical multi-agent framework that automates solid-state quantum chemistry workflows using the Quantum ESPRESSO simulation package. arxiv.org/abs/2602.17886 [1/6]

We’re excited to share that Kourosh Darvish and @allanzhao.bsky.social will be presenting at an upcoming event by the Canadian Physical AI Institute (CPAI), on recent advances in simulation and robot manipulation for SDLs. [1/3]

We’re excited to share a new preprint that may reshape how humans write - TreeWriter: AI-Assisted Hierarchical Planning and Writing for Long-Form Documents 🌳 📃 arxiv.org/abs/2601.12740 Demo: drive.google.com/file/d/1R-X6... Live demo: treer.ai [1/5]

The future of quantum chemistry research is being redefined today. After 8 months of exploration and hard work, we are thrilled to introduce two agents for chemistry: ⚛️ El Agente Quntur for quantum computing, and 🔬 El Agente Estructural for molecular geometry generation and manipulation. [1/7]

We are proud to have @chertianser.bsky.social interviewed by the UofT Chemistry department 🎉 In addition to discussing the background to his latest paper (quoted), he also highlights the role played by our SDLs in automating the experimental and computational work presented therein. [1/2]

New preprint: Materealize — a multi-agent deliberation system for end-to-end material design and synthesis. 🔗 arxiv.org/abs/2601.15743 🖥️ Demo: huggingface.co/spaces/SNU-M... [1/7]

New substack post in The Matter Blotter, where we ask you the question: What do you want El Agente to do? Please listen. and let us know! substack.com/@aspuru/note... #compchemsky #chemsky

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]

🧪🤖 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... [1/6]

📢 #DigitalDiscovery's Editor in Chief Alán Aspuru-Guzik and his team are empowering experimentalists to integrate computer vision approaches within high-throughput materials research in their newest Tutorial Review! ✨ Read more here!

Our first joint paper with @thematterlab.bsky.social is out: www.nature.com/articles/s43...

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. [1/5]

LLMs are powering a new generation of #AI agents that could open up the field of computational #chemistry, speeding up research & materials discovery. In this piece for @chemistryworld.com I speak to the developers to find out their motivations & aspirations: www.chemistryworld.com/news/ai-agen...

Huge thanks to @aspuru.bsky.social, @variniabernales.bsky.social, @pavlodral.bsky.social, Murat Keçeli and Thang Pham at Argonne National Laboratory, and Venkat Viswanathan at the University of Michigan for your essential input into this piece.

El Agente Cuántico is a multi-agent AI system that translates natural-language scientific goals into fully executed and validated quantum simulations across diverse software frameworks. @jperezsa.bsky.social , @variniabernales.bsky.social , @aspuru.bsky.social arxiv.org/abs/2512.18847

🔬 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... [1/3]

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... [1/9]

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... [1/5]

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]

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]

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

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

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

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]

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 🧪

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...

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...

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]

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]

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

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]

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