The Matter Lab
The materials for tomorrow, today.
We are the Matter Lab at the University of Toronto, led by Professor Alán Aspuru-Guzik. Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics.
- 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]
-
View full thread-- , Eric S. Isbrandt, Mohammad Ghazi Vakili, Hanyong Xu, @ccrebolder.bsky.social, @variniabernales.bsky.social, and @aspuru.bsky.social. [7/7]
- To learn about El Agente Estructural, check out this thread ⬇️ bsky.app/profile/them...
- 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]
- 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]
-
View full threadKudos to the team: Changhyeok Choi, @yunhengzou.bsky.social, Marcel Müller, Han Hao, Yeonghun Kang, Juan B. Pérez-Sánchez, Ignacio Gustin, Hanyong Xu, Andrew Wang, Mohammad Ghazi Vakili, @ccrebolder.bsky.social, @aspuru.bsky.social, and @variniabernales.bsky.social. [7/7]
- To learn more about another agent released today - El Agente Quntur, check out this thread ⬇️ bsky.app/profile/them...
- ⚛️ 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]
- 🖐️ Execute precise XYZ-coordinate manipulations to build adducts, specific transition states, or stereochemically specific organometallic complexes that string-based methods cannot handle. [5/7]
- This work is a step toward agentic, explainable, and human-aligned molecular construction, where the goal is not just to obtain a molecule, but to build the exact 3D structure that matches chemical intent. [6/7]
- By combining Multimodal LLMs with domain-specific geometry manipulation tools, the agent can: 👀 Interpret 2D reaction mechanism diagrams to understand intent and inspect molecules visually. [3/7]
- 🧠 Apply high-level chemical logic - deducing reaction mechanisms, identifying stereochemical requirements, and translating conceptual chemistry into a coherent plan.[4/7]
- While many agentic AI systems generate or edit molecules SMILES, Estructural is designed around how human experts work: directly manipulating molecular structures by selectively modifying only the regions of interest while preserving the molecular core. [2/7]
