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Alán Aspuru-Guzik

@aspuru.bsky.social

5.7K followers 1.2K following 330 posts

Professor of Chemistry and Computer Science University of Toronto Faculty member, Vector Institute Director, Acceleration Consortium Senior Director of Quantum Chemistry NVIDIA My views expressed here are personal and are not those of my employers.

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Alán Aspuru-Guzik @aspuru.bsky.social · 14h

Thank you Pierpaolo!

Alán Aspuru-Guzik @aspuru.bsky.social · 15h

Some non-MOF content today to clean your palate.

Want 70x fast, 2x accurate Hessians for any equivariant machine learning force field? We got you!

#compchemsky #chemsky #machinelearning #mlff

The Matter Lab @thematterlab.bsky.social · 15h

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! 🤠
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Reposted by Alán Aspuru-Guzik

Geoff Hutchison @geoffhutchison.net · 2d

I know this has been one of the most widely requested features. Should be in the release on 10/23

#chemsky #compchemsky #opensource

Avogadro Project @avogadro.cc · 2d

If you've been wondering about the status of the AutoOptimize interactive optimization in Avogadro2 - coming later this month 👀

Screenshot of Avogadro2 using the interactive AutoOptimize tool to minimize a molecule (n-pentane) using the UFF force field. Text reads UFF ΔE = -229.80 kcal/mol

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Reposted by Alán Aspuru-Guzik

Vittorio Saggiomo @vsaggiomo.bsky.social · 1d

And also the third coloring book is ready. Now just waiting for the last Nobel to draw :) #chemsky

The three nobels in chemistry coloring books

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Reposted by Alán Aspuru-Guzik

Jan H. Jensen @janhjensen.bsky.social · 4d

My talk at the #RDKit UGM in Prague youtu.be/TduH7v-biyY?... #compchem

Jan Jensen: Can you find hits by screening only 100 molecules?

YouTube video by RDKit

youtu.be

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Alán Aspuru-Guzik @aspuru.bsky.social · 6d

Absolutely !! Thanks for covering it

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Alán Aspuru-Guzik @aspuru.bsky.social · 6d

What the article misses in my opinion is that agentic systems are much more than “chatbots” they are becoming full AI scientists. Stay tuned for many preprint drops from “El Agente” team

a robot is standing in the rain with a red light on its head

ALT: a robot is standing in the rain with a red light on its head

media.tenor.com

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Reposted by Alán Aspuru-Guzik

Mario Krenn @mariokrenn.bsky.social · 7d

📢Several PhD and Postdoc positions in my group (focusing on AI for Scientific Discovery in Physics) at @unituebingen.bsky.social

If you are excited about using AI to design new ways for observing the universe, please apply here: uni-tuebingen.de/en/128980#c2...

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Alán Aspuru-Guzik @aspuru.bsky.social · 7d

I had the same memory pack.

Reposted by Alán Aspuru-Guzik

Jim Woodgett @jwoodgett.bsky.social · 7d

Just bought a 4TB SSD for backup that’s the same size as my first computer‘s (Sinclair ZX81) wobbly 16K memory pack from the late 1970’s but has 500,000,000 X more storage and transfers data at 6 Gb/s (Thunderbolt 5).

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Reposted by Alán Aspuru-Guzik

The Matter Lab @thematterlab.bsky.social · 14d

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
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Reposted by Alán Aspuru-Guzik

Fran Kerton @chemmouse.bsky.social · 15d

Even though it seems a long way out…. we are very excited that @aspuru.bsky.social will be a Plenary Speaker @iupac.org #IUPAC2027 World Chemistry Congress. Great change to see an inspiring speaker talking about their team’s amazing research. #SaveTheDate #Chemsky www.cheminst.ca/conference/i...

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Alán Aspuru-Guzik @aspuru.bsky.social · 15d

Many thanks Fran!

Alán Aspuru-Guzik @aspuru.bsky.social · 16d

a man with a beard and glasses is wearing a bow tie

ALT: a man with a beard and glasses is wearing a bow tie

media.tenor.com

Alán Aspuru-Guzik @aspuru.bsky.social · 16d

How was Karaoke?

a man singing into a microphone in front of a sign that says karaoke time !

ALT: a man singing into a microphone in front of a sign that says karaoke time !

media.tenor.com

Reposted by Alán Aspuru-Guzik

Rodrigo A. Vargas-Hdz @rovargash.bsky.social · 16d

🚨 New on arXiv!
We adapt GFlowNets for measurement optimization in quantum computing
Generative, diverse, & hardware-aware groupings → fewer shots, flexible trade-offs.
📄 arxiv.org/abs/2509.15486

@ishume.bsky.social

#compchem #chemsky

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Alán Aspuru-Guzik @aspuru.bsky.social · 17d

Should have said *I suggest :)

Alán Aspuru-Guzik @aspuru.bsky.social · 17d

Yes I want you all to sing “Despacito” by Luis Fonsi ;) Huge Cheers to you all.

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Alán Aspuru-Guzik @aspuru.bsky.social · 18d

Thank you for the opportunity and sorry I had to be remote!

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Reposted by Alán Aspuru-Guzik

Stephen Davey @stephengdavey.bsky.social · 18d

I’m so here for @aspuru.bsky.social dancing and music suggestions #automationforchemistry

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Alán Aspuru-Guzik @aspuru.bsky.social · 21d

Best.
Post.
Ever.

Wait… I have a quick question.

James Harland @jmharland.bsky.social · 22d

“We only have a few minutes left so please keep your questions brief.”

“Thank you for your talk, before I ask my convoluted question and get to the point, please allow me to tell you my name, title, position, rank and academic biography…”

Reposted by Alán Aspuru-Guzik

The Matter Lab @thematterlab.bsky.social · 21d

As a multicultural group, we are proud to celebrate #HispanicHeritageMonth by highlighting our two directors, @aspuru.bsky.social and @variniabernales.bsky.social, along with former Matter Lab member Joel Yuen-Zhou, who have been recognized as Latin American Trailblazers by C&EN!
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C&EN (Chemical & Engineering News) @cenmag.bsky.social · 23d

To celebrate #HispanicHeritageMonth, we are highlighting stories of chemists with Latin American roots. Read more about C&EN’s Trailblazers: cen.acs.org/careers/dive... #HHM #chemsky 🧪

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Reposted by Alán Aspuru-Guzik

C&EN (Chemical & Engineering News) @cenmag.bsky.social · 23d

To celebrate #HispanicHeritageMonth, we are highlighting stories of chemists with Latin American roots. Read more about C&EN’s Trailblazers: cen.acs.org/careers/dive... #HHM #chemsky 🧪

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Reposted by Alán Aspuru-Guzik

The Matter Lab @thematterlab.bsky.social · 27d

Our lab director, @aspuru.bsky.social, talking about the University of Toronto: “I am the happiest guy here.”

This Nature article shares his story, the experiences of other scientists who made international faculty moves, and advice for those considering such a leap.

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

These scientists left the US in Trump’s first term: their tips on taking the leap

Nature talks to researchers about why they moved and how they relocated successfully.

www.nature.com

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Reposted by Alán Aspuru-Guzik

Marcel Swart 🟥 @marcelswart.bsky.social · 29d

There you go…

M.Reiher:
“DFT is dead”

😵

#CompChem #ChemSky

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