9 citations · 13 across the 9 of their papers we have counts for
3 papers · 1 filter
Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning Surrogates
Zeyu Wang, Shuya Yamazaki, Martin Hoffmann Petersen +11
The appearance of generative models has opened vast chemical spaces in the design of functional materials. Although machine learning interatomic potentials (MLIPs) have substantial…
Navigating Order-(Dis)Order Family Trees via Group-Subgroup Transitions
Shuya Yamazaki, Yuyao Huang, Martin Hoffmann Petersen +2
As closed-loop materials discovery systems scale to produce millions of candidate compounds, the credibility of the novelty they reward becomes a critical concern. Novelty is commo…
SWORD: Symmetry and Wyckoff-sequence of Ordered and Disordered crystals
Yuyao Huang, Wei Nong, Shuya Yamazaki +4
Novelty in materials discovery requires candidates to be distinct, non-redundant, and thermodynamically plausible. While crystallographic databases continue to expand in both size…