Out in #matter !! #ElAgente is now published! Please sign up at elagente.ca as we finish the deployment to the cloud and open in alpha testing mode later this summer or early Fall.

#ChemSky #CompChemSky #AIforScience #AgenticAI #Agents #Science #Academia #Quantum #Chemistry

We’re excited to welcome a new member to the Matter Lab: El AgenteQ
Specialty: Quantum Chemistry
Operating mode: 24/7. No coffee. No ego. Just results and electrons.
Contributions: arxiv.org/abs/2505.02484
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The accessibility of state-of-the-art quantum chemistry is a core aspect of ORCA. We are therefore particularly proud that ORCA (@FACCTs & @orca-qc-official.bsky.social) is being used in such innovative projects as El Agente. Check it out!

#ORCAqc #CompChem #LLM #QuantumChem #ChemSky

Thank you for featuring El Agente! ORCA is an incredible piece of software—powerful, reliable, and essential to making autonomous quantum chemistry possible.

Sounds great!

Those cases are likely to be semiautomatic at the current moment. Where human provide geometry and agent handle the execution and post processing. For example, here are xxx geometry, do calculation to verify the pathway…etc. as the system is bottle necked by geometry generation.

Transition state are much harder problem. My hypothesis is LLM can guess simple transition state but again building such structure is difficult without some flexible builder. We can potentially work on tool integrations like AutoDE to solve part of the problem but unsure how generalizable.

Absolutely. Those are identified limitations too. There are quite some limitations from Smiles to geometry especially those related to stereochemistry. We discussed this issue within the roadmap and limitations section. We will work on potentially a flexible molecule builder to address those issues

El Agente: An Autonomous Agent for Quantum Chemistry Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for ex...

Link to preprint: arxiv.org/abs/2505.02484

El Agente: An Autonomous Agent for Quantum Chemistry Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for ex...

@fchollet.bsky.social Hi François, we’re applying a dynamic hierarchical agent network to synthesize quantum chemistry workflows at runtime. This work is deeply inspired by your theory of deep learning–guided program synthesis. I believe our new cognitive architecture may be of interest to you.

Thank you for featuring El Agente!

Hi Dennis, would be interesting if you can come up with a prompt. Ideally not a huge system so we can check fast.

Self-driving laboratories, advanced immunotherapies and five more technologies to watch in 2025 Sustainability and artificial intelligence dominate our seventh annual round-up of exciting innovations.

Excited to have #selfdrivinglaboratories listed as one of the seven technologies to watch in 2025 by @nature.com Thanks to the #matterlab, the @accelerationc.bsky.social and of course all the global community on SDLs! @uoft.bsky.social @vectorinst.bsky.social l

www.nature.com/articles/d41...