Alán Aspuru-Guzik

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.
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Delighted to see this paper finally out. I had the initial discussion with @aspuru.bsky.social that set us on this path well over a decade ago. Well done to my co-authors who did all the real work.

I’m hiring

1-year postdoc position in computational chemistry at the University of Copenhagen

The research is focusing on automated reaction prediction in collaboration with two major Pharma companies (see e.g. doi.org/10.1002/anie...)

Please share #compchem

An enzyme with the movement of a substrate through the tunnel as obtained with CaverWeb

An automatic conversion of coordinates into a beautiful setting for use in papers and presentations. With my pymolrc settings.

The tunnel part is shown only with the substrate movement. An enzyme with the movement of a substrate through the tunnel as obtained with CaverWeb

My #Pymol settings
Both for research (pymolrc-ms.pml) as for teaching (pymolrc-dib.pml).

Teaching part in combination with #CaverWeb and #NCIPlot.

www.marcelswart.eu/blog/251201-...

#CompChem #ChemSky

The obsession with the ground state over dynamical properties is misguided in the field of quantum computing for chemistry. Molecules are dynamic objects not in their ground state. Let’s estimate their properties dynamically! Learn more about it below.

#chemsky #compchemsky #quantumcomputing

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...
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We are proud to announce that ORCA 6.1.1 has been released and is available here:

orcaforum.kofo.mpg.de/app.php/dlex...

This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.

I am looking forward to participating in Faraday Discussion's Molecular excited states theory and experiment, 14-16 September 2026, Cambridge, UK, rsc.li/excitedstate...

Deadline for Oral abstract submissions is 15 December 2025.

#compchem #aichem #mlchem

#compchemsky #chemsky #machinelearning #ai #physicssky #physics

Subscribe to The Matter Blotter to keep getting updates about our lab’s work. We are ramping up the substack to provide human-written accounts of what the papers are about!
Check this week’s about our springs and sticks model by @realmantilla.bsky.social !

University unveils plans to establish UK's flagship AI-driven materials discovery centre - University of Liverpool News University unveils plans to establish UK's flagship AI-driven materials discovery centre

Exciting news from Liverpool Chemistry

#chemsky #chemchat

news.liverpool.ac.uk/2025/11/18/u...

Congratulations to @aicooper.bsky.social and team! Looking for more @accelerationc.bsky.social - Liverpool interactions !

Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation ( @jacs.acspublications.org ): pubs.acs.org/doi/10.1021/... ( @aspuru.bsky.social , @thematterlab.bsky.social )

Thank you for sharing !

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...
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A tour de force from @thematterlab.bsky.social

#chemsky #compchemsky

In the current Canadian warplane discussion, I favour the Gripen, in case you wondered.

a man with a purple beard is holding a purple ring ALT: a man with a purple beard is holding a purple ring

I still remember when our group submitted literally the first 2 manuscripts to #chemrxiv #compchem #chemsky

a plate of tacos with guacamole and limes on it ALT: a plate of tacos with guacamole and limes on it

And also tacos exponentially more tastier than sandwiches so it is an honour for a sandwich to even be considered a taco of the lower tier class.

a plate of tacos with guacamole and limes on it ALT: a plate of tacos with guacamole and limes on it

And also tacos exponentially more tastier than sandwiches so it is an honour for a sandwich to even be considered a taco of the lower tier class.

My friend #ChatGPT sycophantically agrees with my opinion.

Tacos can have a tortilla in the top and one in the bottom — same topology as a boring sandwich - QED

I stand by my statement. All sandwiches are tacos.

I stand by my statement. All sandwiches are tacos.

a person is holding a styrofoam tray of tacos with a spoon in it ALT: a person is holding a styrofoam tray of tacos with a spoon in it

I agree. I post my papers on #chemsky is it annoying? I also like to continue stating that all sandwiches are tacos and that prove me wrong.

Good article in CE News about quantum computing for chemistry !

5 milestones from our group:

First QC for QC paper:
lnkd.in/eZ94Zntn
VQE
lnkd.in/eDWNewrN
First experiment
lnkd.in/eehsCmVs
First scalable experiment
lnkd.in/eRjacRx7
GQE
lnkd.in/e9s7y4HS
#chemsky #compchemsky #quantumcomputing

Thank you !!!

a woman wearing a black hat and a bow tie looks at the camera ALT: a woman wearing a black hat and a bow tie looks at the camera

Nice joke but not for long :)

Wait for the release of #elagente Pre-signup at elagente.ca Like a #Toronto subway line we are building and testing the scalable infrastructure but it is coming closer and closer every day.

@variniabernales.bsky.social @thematterlab.bsky.social #chemsky #compchemsky

One of the last papers from my postdoc with @aspuru.bsky.social is now out. Led by the tireless @gkwt.bsky.social, it investigates chirality in text-based generative models. Includes a nice simulation-based benchmark task for circular dichroism that I think could be useful to the community.