iChem Therefore iAm. Founding Director, Institute for Strategic AI (ISA) | Visiting Researcher @MSFTResearch | Professor of Computational & Materials Chemistry
NSW, Australia
Joined October 2014
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Prof. Amir Karton retweeted
Finally, a reference dataset large enough to train ML potentials properly. 73k W1-F12 points change what I can model in materials.
Prof. Amir Karton retweeted
“The newly-launched Institute for Strategic AI [UNE] has been using the tech to automate the discovery and testing of potential solvents that can isolate components of the silicon wafers efficiently.”
As Australia’s love for #solar threatens to pile into a serious waste stream, researchers are turning to AI to extract more value from retired #panels.. reneweconomy.com.au/aussie-r…
Prof. Amir Karton retweeted
We're proud to be part of the beta release of @nvidia's ALCHEMI Toolkit.
This toolkit is a unified environment for building custom atomistic simulation workflows, built on the same work that powered speedups to Orb-v3, the latest version of our simulation model Orb.
Recap from March’s Orb-v3 update: Up to 1.7x faster inference on large systems (up to 100,000 atoms) and up to 33x faster inference on batched small systems with TorchSim support.
Our forthcoming OrbMol-v2 model will leverage components from the toolkit including:
→ PME electrostatics for periodic Coulomb interactions
→ The MTK integrator for batched constant-pressure molecular dynamics
The result: materially lower inference time.
Prof. Amir Karton retweeted
Very proud of my PhD student @HengZ_921 and joint work with @nagyrpeter and @TCPUniLu: delivering unprecedented DFT accuracy for charged environments (e.g., metalloenzymes). Now in Science Advances:
science.org/doi/10.1126/scia…
@unifrChemistry
Prof. Amir Karton retweeted
The latest release of Skala is out! Accuracy largely improved beyond hybrids at semilocal cost! #compchem
Today we're sharing a major Skala update: new paper and model release. Skala is a deep-learned XC functional for DFT: 2.8 kcal/mol on GMTKN55, wins 32/55 subsets & surpasses SOTA hybrids in accuracy at semi-local cost.
Paper: arxiv.org/abs/2506.14665
Code: github.com/microsoft/skala
Prof. Amir Karton retweeted
Skala is now clearly the best DFT functional in the widely accepted community benchmark GMTKN55, and is faster than other high-accuracy functionals.
If you're generating DFT data today, go ahead and use it! @MSFTResearch #AI #Science #MachineLearning
Today we're sharing a major Skala update: new paper and model release. Skala is a deep-learned XC functional for DFT: 2.8 kcal/mol on GMTKN55, wins 32/55 subsets & surpasses SOTA hybrids in accuracy at semi-local cost.
Paper: arxiv.org/abs/2506.14665
Code: github.com/microsoft/skala
Prof. Amir Karton retweeted
Does AlphaFold’s latent space encode only the native state or something like a distribution over conformations? We begin to answer this question with ConforNets, a mechanism for producing diverse states, or very specific ones, via inference-time adaption of OF3p’s latent space👇
Prof. Amir Karton retweeted
Thanks to Prime Minister @AlboMP for the warm welcome today.
We are making our largest investment in Australia to date, committing A$25 billion to expand AI and cloud capacity, strengthen cybersecurity, and help people and organizations across the country build digital skills.
Prof. Amir Karton retweeted
Exciting new update of Skala. This table should speak for itself: Skala is now the leading density functional in main-group chemistry surpassing previous SOTA hybrid functional at a cheaper, semi-local cost.
#compchem #ai4science
Today we're sharing a major Skala update: new paper and model release. Skala is a deep-learned XC functional for DFT: 2.8 kcal/mol on GMTKN55, wins 32/55 subsets & surpasses SOTA hybrids in accuracy at semi-local cost.
Paper: arxiv.org/abs/2506.14665
Code: github.com/microsoft/skala
Prof. Amir Karton retweeted
Today we're sharing a major Skala update: new paper and model release. Skala is a deep-learned XC functional for DFT: 2.8 kcal/mol on GMTKN55, wins 32/55 subsets & surpasses SOTA hybrids in accuracy at semi-local cost.
Paper: arxiv.org/abs/2506.14665
Code: github.com/microsoft/skala
Prof. Amir Karton retweeted
🎶 If you like it - put a ring on it! 🎵
But... where?? 🤔
Alex's (@awahab_pg) new paper maps the rules of the game for pyrene-based systems! 🥳
From Rings to Properties: Understanding the Effect of Annelation on Pyrene pubs.acs.org/doi/10.1021/acs…
Prof. Amir Karton retweeted
PAHAPS estimates PAH isomer energies from XYZ in seconds. Backed by our JCC study of 38k nonplanar PAHs: ΣDihedral (MAD ~3.6 kcal/mol), +HOMA (~2.5), +fitted xTB (~0.8). Open access: onlinelibrary.wiley.com/doi/… #CompChem #Cheminformatics #PAH @Lab_initio
Prof. Amir Karton retweeted
Congratulations and thank you for being such a great partner with us @MSFTResearch
Prof. Amir Karton retweeted
The 21st International Conference on Density Functional Theory and its Applications will take place in Donostia (Spain) from Aug 23–27, 2026. Save the dates! 🔬✨ dft2026.com #DFT2026
Check out the lineup of speakers:
Prof. Amir Karton retweeted
Ryota @ryotat and Cecilia @CecClementi.
Work done at @MSFTResearch AI for Science!
Check out the full paper here:
science.org/doi/10.1126/scie…
Prof. Amir Karton retweeted
Honored to join the Editorial Board of the Journal of Computational Chemistry #compchem onlinelibrary.wiley.com/jour…
Prof. Amir Karton retweeted
COMPAS-4: A Data Set of (BN)1 Substituted Cata-Condensed Polybenzenoid Hydrocarbons─Data Analysis and Feature Engineering
pubs.acs.org/doi/10.1021/acs…
@Sabyasa13824679 @Aromaticist
#JCIM Vol65 Issue11 #ChemicalInformation
Prof. Amir Karton retweeted
WATOC 2025 ended a few days ago. The Organizers did a great job! Here’s my last WATOC 2025 picture, taken during a banquet. The 2 people to my left: Profs. Katharina Boguslawski (winner of the 2022 Dirac Medal) and Pawel Tecmer from the Nicolaus Copernicus University in Toruń, 🇵🇱
WATOC 2025 is under way. I gave my talk on the CIPSI-driven and adaptive CC(P;Q) approaches available in CCpy (github.com/piecuch-group/ccp…) 2 days ago. Two former members of my group are here, Karol Kowalski and Maricris Mayes. Pictures with Maricris and from my lecture are attached.
Prof. Amir Karton retweeted
After WATOC 2025, I relocated to Menton, 🇫🇷, to attend the annual meeting of IAQMS (iaqms.org/index.php). After electing new members & selecting the 2025 medalist, we had a nice dinner. Here I am with 2 legends of electronic structure theory: Profs. Hardy Gross & Rod Bartlett
Prof. Amir Karton retweeted
Microsoft Research invites organizations of all sizes to join the DFT Research Early Access Program to explore the potential of our new Skala functional and accelerate innovation across industries through faster and more accurate density functional theory. msft.it/6012SFjGr