iiinova — where your digital self keeps evolving

The Matter Lab @thematterlab.bsky.social · 02/10/2026

🚀 New work from the group- DIA: Denoising Intermediate Advantage for Diffusion Policy Optimization Paper: arxiv.org/pdf/2609.12245 Blog: github.com/dia-rl/dia Code: dia-rl.github.io

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The Matter Lab @thematterlab.bsky.social · 15/09/2026

We’re proud to introduce another member of the El Agente family - El Agente Potente 🎊 📜 arxiv.org/abs/2609.14840 Potente is an agentic system that combines typed execution graphs with a complementary coding mode for machine-learning interatomic potentials (MLIP)-driven atomistic simulations.

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The Matter Lab @thematterlab.bsky.social · 17/07/2026

We are happy to share that El Agente Cuántico has been published as Original Research in Reports on Progress in Physics! 🎊 🔗 iopscience.iop.org/article/10.1... [1/7]

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The Matter Lab @thematterlab.bsky.social · 14/07/2026

Addendum: You can try Clari yourself now on molab (molab.marimo.io/notebooks/nb...) or run it locally with pip install clari. Here's Clari generating a cocrystal with 4 caffeine and 2 oxalic acid molecules, running on an M1 MacBook Pro: x.com/auhcheng/sta...

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The Matter Lab @thematterlab.bsky.social · 14/07/2026

Clari also works on non-standard chemistries like metal complexes, fullerenes, and atom clusters. Kudos to all authors: @alstonlo.bsky.social, Luka Mucko, @auhcheng.bsky.social, Andy Cai, Alastair J. A. Price, Wojciech Matusik, @aspuru.bsky.social. [4/4]

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The Matter Lab @thematterlab.bsky.social · 14/07/2026

Because Clari models hydrogens explicitly, generated structures can be directly ranked with force fields such as UMA. Generating more samples (increase n_s) improves accuracy. [3/4]

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The Matter Lab @thematterlab.bsky.social · 14/07/2026

Clari is built on two main design choices: 1. Model only the unit cell, rather than crops of the bulk material. 2. Replace expensive triangle layers with pair-bias attention. Input: 2D graph of each molecule in unit cell Output: unit cells in Cartesian coordinates. [2/4]

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The Matter Lab @thematterlab.bsky.social · 14/07/2026

💠Introducing Clari, a generative model to predict organic crystal structure in seconds, enabling virtual screening of organic molecules on the basis of solid-state properties. 📜 arxiv.org/abs/2606.03199 👩‍💻 huggingface.co/the-matter-l... 💻 github.com/aspuru-guzik... [1/4]

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The Matter Lab @thematterlab.bsky.social · 06/07/2026

Minho Kim, an undergraduate intern mentored by Jesus Valdes Hernandez, received the Grand Prize in the Marine Science and Technology Idea Competition. [4/6]

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The Matter Lab @thematterlab.bsky.social · 06/07/2026

Seongmin Kim presented an invited talk, "Materealize: A Multi-Agent Deliberation System for End-to-End Material Design and Synthesis," in the AI Forum IV: Korea Institute of Industrial Technology (KITECH) Manufacturing AI session. 📜 arxiv.org/abs/2601.15743 [3/6]

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The Matter Lab @thematterlab.bsky.social · 06/07/2026

Changhyeok Choi presented "El Agente Estructural: An AI Agent for Autonomous 3D Molecular Structure Generation and Editing," in the Korea Research Institute of Chemical Technology-Canada AI and Autonomous Technologies for Materials Innovation session. 📜 arxiv.org/abs/2602.04849 [2/6]

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The Matter Lab @thematterlab.bsky.social · 15/06/2026

☃️ Excited to share our new paper: “Lessons From Drug Discovery for Cryoprotective Agent Design: An AI-Oriented Perspective.” 🔗 advanced.onlinelibrary.wiley.com/doi/10.1002/... [1/8]

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The Matter Lab @thematterlab.bsky.social · 15/06/2026

🎉 We were honored to have our Lab Director, @aspuru.bsky.social, deliver the convocation address at this year’s University of Toronto (University College-Sciences) ceremony! 🎓 📹 www.youtube.com/live/ib2Fpfm... [1/5]

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The Matter Lab @thematterlab.bsky.social · 08/06/2026

A new member of the El Agente family - “El Agente Seguro: An Agent for Chemical Safety” is now on ChemRxiv 🤖 🔗 chemrxiv.org/doi/full/10.... It focuses on one of the most important challenges for AI-driven chemistry and self-driving laboratories: safety. [1/7]

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The Matter Lab @thematterlab.bsky.social · 25/05/2026

Curious to see what’s going on at the Matter Lab? Join us at CSC Toronto as our group members present their latest research in computational chemistry, machine learning, and materials science. We’d love to connect and share our work with you!

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The Matter Lab @thematterlab.bsky.social · 22/05/2026

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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The Matter Lab @thematterlab.bsky.social · 04/05/2026

Excited to share another work: “QCalEval: Benchmarking Vision-Language Models for Quantum Calibration Plot Understanding” 📄 arxiv.org/abs/2604.25884 🤖 huggingface.co/nvidia/Ising... 💽 huggingface.co/datasets/nvi... 📝 developer.nvidia.com/blog/nvidia-... [1/8]

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The Matter Lab @thematterlab.bsky.social · 30/04/2026

🚀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]

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The Matter Lab @thematterlab.bsky.social · 24/04/2026

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

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The Matter Lab @thematterlab.bsky.social · 25/03/2026

This is a platform engineering role focused on making the system reliable, scalable, and accessible to users worldwide. You’ll work alongside computational chemists, ML researchers, and HPC specialists in a leading scientific AI lab.

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The Matter Lab @thematterlab.bsky.social · 17/03/2026

What if AI could write quantum circuits to help us design next-generation materials? We’re excited to share our new preprint: "Auger Spectroscopy via Generative Quantum Eigensolver: A Quantum Approach to Molecular Excitations". 📃 arxiv.org/abs/2603.12859

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The Matter Lab @thematterlab.bsky.social · 19/02/2026

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]

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The Matter Lab @thematterlab.bsky.social · 06/02/2026

Our second agent, El Agente Estructural (“Structural” in Spanish) is a multimodal, natural-language–driven agent for molecular geometry generation and manipulation. 🔗 www.arxiv.org/abs/2602.048... [1/7]

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The Matter Lab @thematterlab.bsky.social · 06/02/2026

This is achieved by granting the agent full understanding and control over ORCA (Max-Planck-Institut für Kohlenforschung) quantum chemistry software (@faccts.de), achieving remarkable handling of queries with incredible complexity and depth (see our accelerated demo below). [4/7]

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The Matter Lab @thematterlab.bsky.social · 06/02/2026

⚛️ El Agente Quntur is a research collaborator agent for quantum chemistry, who can autonomously tackle difficult, long-term tasks with minimal human supervision. 🔗 www.arxiv.org/abs/2602.04850 [2/7]

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The Matter Lab @thematterlab.bsky.social · 27/01/2026

Now in Digital Discovery: Context-aware computer vision for chemical reaction state detection. 🔗 pubs.rsc.org/en/content/a... [1/6]

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The Matter Lab @thematterlab.bsky.social · 26/01/2026

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]

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The Matter Lab @thematterlab.bsky.social · 20/01/2026

This week on The Matter Blotter, we highlight a fascinating study on how bulky ligands influence palladium-catalyzed Suzuki-Miyaura cross-coupling, by @chertianser.bsky.social. 🔗 aspuru.substack.com/p/bulky-liga... [1/3]

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The Matter Lab @thematterlab.bsky.social · 15/01/2026

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]

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The Matter Lab @thematterlab.bsky.social · 08/01/2026

🧪🤖 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]

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The Matter Lab @thematterlab.bsky.social · 06/01/2026

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]

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The Matter Lab @thematterlab.bsky.social · 18/12/2025

We're honoured to have more than 550 subscribers since we re-launched The Matter Blotter 🤯 We have many more blog posts in the works, so subscribe here if you want to be in the loop: aspuru.substack.com

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The Matter Lab @thematterlab.bsky.social · 18/12/2025

🔬 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]

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The Matter Lab @thematterlab.bsky.social · 15/12/2025

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]

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The Matter Lab @thematterlab.bsky.social · 08/12/2025

In this way, we build on our prior perspective article - www.science.org/doi/10.1126/... - and begin charting the way towards less ground-state-centric chemistry on a quantum computer. [5/6]

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The Matter Lab @thematterlab.bsky.social · 08/12/2025

New in Digital Discovery: An example of shedding light on chemistry via dynamics. 🔗 pubs.rsc.org/en/Content/A... We propose a method that uses dynamics to circumvent a notoriously hard problem when simulating molecules on a quantum computer: the preparation of initial states. [1/6]

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The Matter Lab @thematterlab.bsky.social · 05/12/2025

That’s what makes this breakthrough so exciting. Together with the Leek Group at Oxford, we built an LLM-driven AI agent capable of autonomously operating a real quantum processor. This system can perform hours-long calibrations of both single-qubit and two-qubit gates without human oversight. [3/3]

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The Matter Lab @thematterlab.bsky.social · 05/12/2025

🎯 In this week’s Matter Blotter, @zijian-zhang.bsky.social breaks down a milestone that pushes AI agents far beyond software automation into the heart of experimental quantum computing. 🔗 aspuru.substack.com/p/ai-agents-... [1/3]

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The Matter Lab @thematterlab.bsky.social · 03/12/2025

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]

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The Matter Lab @thematterlab.bsky.social · 28/11/2025

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]

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The Matter Lab @thematterlab.bsky.social · 28/11/2025

Using a search algorithm instead of a stochastic data-driven generator, we outperform state-of-the-art machine learning models at exploring synthetically accessible analogs while maintaining high structural similarity to original target molecules. [3/5]

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The Matter Lab @thematterlab.bsky.social · 28/11/2025

SynTwins is a retrosynthesis-guided molecule design framework that finds synthetically accessible molecular analogs by emulating expert chemist strategies. [2/5]

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The Matter Lab @thematterlab.bsky.social · 21/11/2025

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]

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The Matter Lab @thematterlab.bsky.social · 19/11/2025

While bulky ligands are designed to enable difficult cross-couplings by promoting the main Suzuki-Miyaura catalytic cycle, we reveal that paradoxically the same structural motifs can impede cross-coupling product formation. [2/5]

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The Matter Lab @thematterlab.bsky.social · 08/11/2025

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]

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The Matter Lab @thematterlab.bsky.social · 04/11/2025

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)

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The Matter Lab @thematterlab.bsky.social · 08/10/2025

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]

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The Matter Lab @thematterlab.bsky.social · 30/09/2025

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]

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The Matter Lab @thematterlab.bsky.social · 24/09/2025

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]

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The Matter Lab @thematterlab.bsky.social · 19/09/2025

🎉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]

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