Alán Aspuru-Guzik

Digital Discovery is proud to support this year's @accelerationc.bsky.social Accelerate Conference, taking place August 11-14 in Toronto, Canada. The journal will be sponsoring prizes for the best posters! Online registration closes on 10 August. Find out more below. 2025.accelerateconf.ca/

Thank you @uoftcompsci.bsky.social !

Congratulations to @aspuru.bsky.social of @chemuoft.bsky.social and @uoftcompsci.bsky.social!

It is a question of the visas for international people to attend games. In LA most people root for Mexico anyway 🤣 ¡Viva México!

I don’t like GRCs either. Now with the new immigration/ travel / visa situation in the U.S., I feel they will become way more insular.

They should be shifted to both #Mexico and #Canada ⚽️🇲🇽🇨🇦

#chemsky #compchemsky

Big hug for you Chris!

🚀🤖 Our latest work, published in Digital Discovery, introduces a simple yet effective benchmark for testing how well self-driving laboratories can search for experimental conditions, especially when not every setup is guaranteed to work.

Link: pubs.rsc.org/en/content/a...
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Western University is offering new scholarships of up to 40k CAD for four years to doctoral students who are studying at, have an offer from, or have had an offer rescinded from one of the top 100 American universities.

Come and study with me or one of my colleagues!

Ever wondered why quantum-chemical equations look different in the atomic orbital (AO) basis? I just published a blog post explaining why — and how to easily derive them: www.langresearch.org?p=174

#QuantumChemistry #CompChem

New @chemrxiv.bsky.social preprint!

RoboChem-Flex is a powerful, low-cost (<5k EUR), modular self-driving lab for chemical synthesis

We showcase 6 studies (photochemistry, biocatalysis, cross coupling, ee ...), all optimized with different configurations & ML

🔗 chemrxiv.org/engage/chemr...

On the cover: El Agente Q, an autonomous agent for quantum chemistry, dives into the depths of theoretical frameworks and digital code, navigating the complexity of quantum systems with autonomy and precision. Image created by Voxx Romana, Aspuru-Guzik, and Bernales.

Special issue of @cp-matter.bsky.social, featuring "El Agente Q" www.cell.com/matter/issue...

In this issue, Yunheng Zou et al. present El Agente Q, a large language model-based multi-agent system that dynamically generates and executes quantum chemistry workflows from natural language prompts.

Want to enjoy the adventure from data-driven design and automated controllable synthesis to the autonomy facilitated inverse design? Here is the latest review by a joint effort. #AIForScience

Link to paper: www.cell.com/nexus/fullte...

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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

⚛️Working with constraints or boundary conditions when solving differential equations on a quantum computer but don't want to modify existing circuits?

Our new preprint allows this by modifying the dynamics with penalty projections at little extra cost, typically logarithmic in time and system size.

YouTube video by Enrique Bunbury Héroes del Silencio - Mar adentro

youtu.be/slctnzJ2dzA?...

'Historic moment': First LNG Canada shipment departs B.C. for Asia KITIMAT — A tanker carrying the first liquefied natural gas to leave Canadian shores is sailing across the Pacific, a major milestone as the country looks to diversify its export markets for oil and g...

A tanker carrying the first liquefied natural gas to leave Canadian shores is sailing across the Pacific, a major milestone as the country looks to diversify its export markets for oil and gas beyond the United States

#USA #uspoli #cdnpoli #Oil #Business #Trade

ca.finance.yahoo.com/news/liquefi...

We're delighted to announce that our Editor-in-Chief @aspuru.bsky.social is part of the team that received the RSC's 2025 Environment, Sustainability and Energy Horizon Prize. Find out more about the award and the rest of the team on our web site: www.rsc.org/standards-an...

Brought to you by the Matter Lab at the University of Toronto: Philipp Schleich, @realmantilla.bsky.social, @an-aldossary.bsky.social, @aspuru.bsky.social, together with Chong Sun at Rutgers University and @kottmann.bsky.social at the University of Augsburg. [4/4]

Dude, I think just benchmark on absolute performance. Don’t go that rabbit hole.

Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstand...

In TARTARUS we think of it as number of oracle calls: arxiv.org/abs/2209.12487

Hard to measure “compute time” eg do you have GPUs or not? How to compare across setups, etc.

Last week, our #SchmidtAIinSci retreat was an energizing event filled with thoughtful discussions around current wins 🙌 and future goals 🚀. Attendees formed new connections 🤝 and built bridges 🌉, gaining a strong sense of community➡️ a key element of our program's success!

I am one of the 18,000! ¡Felicidades, Benasque!

Now out in @beilstein-institut.bsky.social Journal of Organic Chemistry doi.org/10.3762/bjoc... #compchem

New preprint from my group: Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups doi.org/10.26434/che... #compchem

Looking for a new #director!

An outstanding, internationally recognized researcher in the fields of:

#Chemistry or #MaterialScience, using #theory methods (incl., but not limited to, #MachineLearning techniques).

Apply by AUG 31, 2025
tinyurl.com/mweajva3

#ML #compchem #ml4science #ai4science

Thanks for publishing with us! @digital-discovery.rsc.org

the average number of citations to articles in the Journal of Cheminformatics dropped for the second year in a row. Still leading the #cheminformatics field, but no longer significantly.

Meanwhile, I can publish in RSC's Digital Discovery for free (NL big deal) and J.Cheminform. not (excluded […]