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Ziheng Lu

@luzihen

Ex. Principal Researcher @ Microsoft Research AI4Science, materials science, deep learning.
Joined March 2021
111 Following 142 Followers 46 Posts

Latest posts 5

Ziheng Lu @luzihen
Check out our new model.

Now you can work on magnetic materials like what you do with DFT, input any structure, any spin, converge, and get the results!

github.com/kairosmaterial…
github.com GitHub - kairosmaterial/prophet: Atomistic foundation models for materials simulation and discove... Atomistic foundation models for materials simulation and discovery. Research previews from Kairos Materials. - kairosmaterial/prophet
Kairos Materials Verified account @KairosMaterials Sep 21
Kairos Materials releases Prophet materials foundation model x.com/i/article/2102…
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Ziheng Lu @luzihen
ELEMENTA is a large scale DFT dataset for UMLIP and “foundation model” training. The coolest thing we found is the sampling on the spin degree of freedom. This has long been neglected but turned out to be so important!
Kairos Materials Verified account @KairosMaterials Jul 27
Kairos Materials releases ELEMENTA, a large-scale materials dataset featuring 210M DFT-labeled configurations, 9.7M+ polymorphs, 1.9M chemical compositions and 4.7M+ spin samples.
huggingface.co/datasets/kairo…
github.com/kairosmaterial…
kairosmaterials.com/papers/ELEMENT…

#AI4Science #AI4Materials
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Ziheng Lu @luzihen
some personal update: I left @MSFTResearch after 3 incredible years (where I met the best group of people!) @KairosMaterials is our new venture. We build cool AI, do cool simulations/inferences, and A LOT of cool experiments here. Many HCs open, globally.
Kairos Materials Verified account @KairosMaterials Jul 9
Kairos Materials is sponsoring #ICML 2026 AI for science workshop @AI_for_Science, and we're honored to present the Dataset Competition award.

Our co-founder @YMiko8315 and ML specialist will be there.

We‘re hiring! kairosmaterials.com/contact/

Visit our booth!
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Ziheng Lu @luzihen
New work in collab w/ great @nanophononics - Saying “hey, stop searching for that material, it does not exist!” is often harder than finding the material itself. With AI and some careful constraints, we try to probe the upper limit of heat transfer in matter
Davide Donadio @nanophononics Mar 18, 2025
Using @MSFTResearch MatterSim model, we have explored the upper limits of bulk materials' thermal conductivity. While we found several highly conductive materials, none has a thermal conductivity as high as diamond. @ZNanotheory @luzihen @HongxiaHao
arxiv.org/abs/2503.11568
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