"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...
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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
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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
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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
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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.
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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
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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.
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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.
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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...
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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...
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🧪🤖 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...
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📢 #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!
Yay! Congratulations to everyone !!
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.
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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...
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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...
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Congratulations!
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...
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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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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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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...
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