Author | Lightnews

Pavlo O. Dral @pavlodral.bsky.social · 2d

Delighted to present our AI-driven #compchem work at ICCOC 2025, Shenzhen. Huge congrats to my PhD student Xinxin for winning the Best Poster Prize on AIQM methods — she is surely one of the brightest up-and-coming scientists!

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Pavlo O. Dral @pavlodral.bsky.social · 9d

same for our AIQM methods which are based on xTB

Pavlo O. Dral @pavlodral.bsky.social · 9d

Nice work by my co-supervised PhD student Mateusz!

You can read the work at doi.org/10.1021/acs.... .

Pavlo O. Dral @pavlodral.bsky.social · 18d

Continuing the previous post, here is one of my favorite examples of how things can go wrong when you use universal #ML potentials - MD of H2. I love to show this example to my students, and it is in my online course (aitomistic.com/en/sub/course) at @aitomistic.com .
#compchem

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Pavlo O. Dral @pavlodral.bsky.social · 26d

My talk at @Smlqc1Smlqc -2025 is now online.
This is the third SMLQC edition ( www.smlqc2025.com )!
Talk is covering #ML models for #compchem simulations, also available with #AIagents at the @aitomistic.com Hub ( aitomistic.xyz ).
youtu.be/gIpE_pqF2e4

SMLQC 2025, Pavlo O. Dral's talk "Universal AI Models for Ground and Excited States"

YouTube video by Prof. Pavlo O. Dral

youtu.be

Reposted by Pavlo O. Dral

Aitomistic @aitomistic.com · Oct 1

Poster on Aitomia presented by Hassan Nawaz at #MDMM25, where @pavlodral.bsky.social also gave a talk on Aitomia.

Showcasing Aitomia's ability to autonomously design #compchem workflows with #AIagents, such as calculating reaction thermochemistry and spectra, on aitomistic.xyz

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Pavlo O. Dral @pavlodral.bsky.social · Oct 1

2/2 If you are interested in the course on @aitomistic.com , it is available online for free for academic users. You can also pre-register for a living & course with webinars. See more at aitomistic.com/en/sub/course

#compchem #mlchem #aichem

Aitomistic

aitomistic.com

Pavlo O. Dral @pavlodral.bsky.social · Oct 1

1/2Just came across this preprint discussing #ML potentials' failure even for H2.

In my course, I have been showing this to my students already for many years, with both astonishing examples of failures of popular foundational ML models and tutorials on how to solve them.

arxiv.org/abs/2509.26397

Are neural scaling laws leading quantum chemistry astray?

Neural scaling laws are driving the machine learning community toward training ever-larger foundation models across domains, assuring high accuracy and transferable representations for extrapolative t...

arxiv.org

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Pavlo O. Dral @pavlodral.bsky.social · Oct 1

1/2Just came across this preprint discussing #ML potentials' failure even for H2.

In my course, I have been showing this to my students already for many years, with both astonishing examples of failures of popular foundational ML models and tutorials on how to solve them.

arxiv.org/abs/2509.26397

Are neural scaling laws leading quantum chemistry astray?

Neural scaling laws are driving the machine learning community toward training ever-larger foundation models across domains, assuring high accuracy and transferable representations for extrapolative t...

arxiv.org

Pavlo O. Dral @pavlodral.bsky.social · Sep 21

Thank you for sharing!
You can run #compchem simulations with AIQM2 as described in our tutorials: mlatom.com/docs/tutoria...
Also, online via a web browser on @aitomistic.com Hub at aitomistic.xyz (free)

AIQM2 — MLatom @XACS documentation

mlatom.com

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Pavlo O. Dral @pavlodral.bsky.social · Sep 21

hard work by Xinxin (the first author), she has many more such models in her library!
You can run #compchem simulations with AIQM2 as described in our tutorials: mlatom.com/docs/tutoria...
Also, online via a web browser on @aitomistic.com Hub at aitomistic.xyz (free)

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Pavlo O. Dral @pavlodral.bsky.social · Sep 12

All-in-one leaning is a very handy method to learning from multiple levels of theory (and data sources in general) simultaneously. Better than alternative transfer learning in many respects. Just out in JCTC: pubs.acs.org/doi/10.1021/...

Reposted by Pavlo O. Dral

Aitomistic @aitomistic.com · Aug 21

🚀 MLatom 3.18.3 released!
Updates include:
✨ MACE-OFF model zoo interface
✨ Raman spectra plots (Python)
✨ Extended ML model for 2-photon absorption spectra

📄 Notes: mlatom.com/docs/release...

🔗 aitomistic.xyz

Releases — MLatom @XACS documentation

mlatom.com

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Pavlo O. Dral @pavlodral.bsky.social · Aug 20

It is always nice to see creative ways the users apply our methods and software (UAIQM & #MLatom) to solve their #compchem problems:

www.sciencedirect.com/science/arti...

You can use them online too at the @aitomistic.com
Hub.

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Pavlo O. Dral @pavlodral.bsky.social · Aug 19

Back in 2021, I wrote about a future where computers could autonomously run & analyze #compchem simulations: shorturl.at/Vq4tq
Now, I’m thrilled to be building #AIagents that make this vision real!

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Pavlo O. Dral @pavlodral.bsky.social · Aug 16

MACE-OFF is a popular universal #ML potential for #compchem recently published in JACS. Is it up to the hype? In the video on YouTube, we dissect its strengths and weaknesses. You can try MACE-OFF yourself on @aitomistic.com Hub.

youtu.be/4Hv-Sus1384

MACE-OFF: OFF or ON POINT? ML force field from JACS available on Aitomistic Hub

YouTube video by Prof. Pavlo O. Dral

youtu.be

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Pavlo O. Dral @pavlodral.bsky.social · Aug 15

thank you, Ellis, that would be awesome!

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Pavlo O. Dral @pavlodral.bsky.social · Aug 15

It is one of the most frequently used methods on the
@aitomistic.com Hub for online simulations via a web browser, including the AI assistant Aitomia.

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Pavlo O. Dral @pavlodral.bsky.social · Aug 15

Link to the paper: doi.org/10.1039/D5SC...
Also see blog post: dr-dral.com/chemical-sci...

AIQM2: organic reaction simulations beyond DFT

Density functional theory (DFT) is the workhorse of reaction simulations, but it often suffers from either prohibitive cost or insufficient accuracy. In this work, we report AIQM2—the universal AI-enh...

doi.org

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Pavlo O. Dral @pavlodral.bsky.social · Aug 15

AIQM2 just got published in @chemicalscience.rsc.org !

This #ML method's high speed, competitive accuracy, and robustness enable organic reaction #compchem simuls beyond what is possible with the popular DFT methods. It can be used for TS opt and dynamics, often with chem. accuracy.

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Pavlo O. Dral @pavlodral.bsky.social · Aug 14

#AI + atomistic, #compchem, simulations evolve so fast I have to redo my hands-on materials multiple times a year 🤯
That's a continuously updated Living Course is the way to go.

Aitomistic @aitomistic.com · Aug 14

🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 www.aitomistic.com/en/sub/livin...

#mlchem #aichem #ml

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Pavlo O. Dral @pavlodral.bsky.social · Aug 13

Only a few days left for the early-bird registration to the Symposium on Machine Learning and Quantum Chemistry #SMLQC 2025 www.smlqc2025.com !

Organized by the one and only Konstantinos Vogiatzis

#ml #compchem #mlchem #aichem

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Reposted by Pavlo O. Dral

Aitomistic @aitomistic.com · Jul 17

Theoretical study on accurate and affordable molecular IR spectra calculations with the AIQM methods available on our Aitomistic Hub (aitomistic.xyz) was recently published in J. Phys. Chem. A.
Paper: doi.org/10.1021/acs....
Video recap: youtu.be/hkzM5qC8njI
#compchem #mlchem #aichem

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Pavlo O. Dral @pavlodral.bsky.social · Jul 17

Talk ✅ #iupac2025 #compchem #mlchem #aichem

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