Prof. Amir Karton

iChem Therefore iAm. Founding Director, Institute for Strategic AI (ISA) | Visiting Researcher @MSFTResearch | Professor of Computational & Materials Chemistry

[Prof. Amir Karton @Lab_initio]

We launch the Institute for Strategic AI (ISA) at @UniNewEngland.

We link Generative AI and Agentic Workflows directly to physical robotic labs to engineer autonomous discovery loops, accelerating R&D cycle times.

https://t.co/FTZPgBP24T

#AI #AutonomousSystems #Robotics

[Dozent Tobias @klein_activist]

@Lab_initio @MSFTResearch Finally, a reference dataset large enough to train ML potentials properly. 73k W1-F12 points change what I can model in materials.

[Andy_Weeble_Weaver😷⚫🦋andy-weaver.bsky.social🗿 @AndrewW66619812]

“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.”

[Prof. Amir Karton @Lab_initio]

The MSR-ACC/TAE25 database of 73,000 W1-F12 CCSD(T)/CBS atomization energies is now published in Scientific Data! A tremendous collaboration with the @MSFTResearch #AI4Science Team!

https://t.co/P38490mgK6

https://t.co/14GThnH55o

#CompChem #DeepLearning #DFT #QuantumChemistry

[Orbital Industries @Orbital_Ind]

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.

[Stefan Vučković @stefan_theochem]

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:

https://t.co/KRHN8i5ALG

@unifrChemistry

[Paola Gori-Giorgi @paolagorigiorgi]

The latest release of Skala is out! Accuracy largely improved beyond hybrids at semilocal cost! #compchem

[Frank Noe @FrankNoeBerlin]

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

[Mohammed AlQuraishi @MoAlQuraishi]

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👇

[Satya Nadella @satyanadella]

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.

[Chin-Wei Huang @chinwei_h]

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

[Prof. Amir Karton @Lab_initio]

I'm thrilled that the new #deeplearning #DFT Skala-1.1 functional is out! https://t.co/IcC7DNaJMM

Skala-1.1 breaks the longstanding accuracy-to-cost trade-off of Jacob's Ladder.

Amazing collaboration with @paolagorigiorgi and the entire @MSFTResearch AI4Science team!

#CompChem

[Rianne van den Berg @vdbergrianne]

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: https://t.co/UEyLSM42TI
Code: https://t.co/6KLFciAkNy

[Renana Poranne @Aromaticist]

🎶 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 https://t.co/ibCmPH17ph

[Prof. Amir Karton @Lab_initio]

#CompChem + Experiment driving real-world impact! Collaborating with @Joshinano & Nobel Laureate Kostya Novoselov using @NCInews supercomputer, we found calcium ions + graphene oxide can boost atmospheric water harvesting 3×!💧⚙️

https://t.co/duo0ChUY8R
https://t.co/5FqaQC086k

[Kasimir Gregory @kasimirgregory]

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: https://t.co/2y4tOeGkID #CompChem #Cheminformatics #PAH @Lab_initio

[Prof. Amir Karton @Lab_initio]

@Aromaticist Fantastic news! Congratulations @Aromaticist on a well deserved promotion and Happy birthday too! 🎂🎉🎉🎉🎉

[Prof. Amir Karton @Lab_initio]

The largest snowfall in recorded history really made the @UniNewEngland campus look like Narnia.

More photos from the day: https://t.co/01iAGzKBqU

#UNE #Armidale #Snow #Australia

[Prof. Amir Karton @Lab_initio]

Yesterday's historic snowfall turned the @UniNewEngland campus into a true winter wonderland. Here are some photos from the incredible day: https://t.co/01iAGzKBqU

#UNE #Armidale #Snow #Australia

[Prof. Amir Karton @Lab_initio]

@ktakeda1 @UniNewEngland @MSFTResearch Thank you @ktakeda1. Working with you and the brilliant team at @MSFTResearch is a highlight of my career. This collaboration makes research so rewarding!

[Prof. Amir Karton @Lab_initio]

Thrilled to receive the 2025 Research Collaboration Leadership Award from @UniNewEngland

A huge thank you to all my incredible #CompChem and experimental collaborators — this award is for you! 🙏

Grateful to #UNE for fostering an environment of high-impact research partnerships