387 citations · 524 across the 11 of their papers we have counts for
3 papers · 1 filter
MLIP Detective: Active Failure Mode Discovery Beyond Benchmark Scores for Machine-Learning Interatomic Potentials
Ryuhei Okuno, Nontawat Charoenphakdee, Kaoru Hisama +1
Universal machine-learning interatomic potentials (u-MLIPs) aim to generalize across diverse configurations. Benchmarks enable reproducible evaluation but may not expose failures o…
Structures of iron and cobalt bimetallic clusters for optimized chemical vapor deposition growth of single-walled carbon nanotubes
Qingmei Hu, Daniel Hedman, Ya Feng +17
We investigate iron-cobalt (Fe-Co) alloys as a representative high-performance catalyst system for SWCNT growth in a systematic manner by combining chemical vapor deposition (CVD)…
Symmetry-aware Conditional Generation of Crystal Structures Using Diffusion Models
Takanori Ishii, Kaoru Hisama, Kohei Shinohara
The application of generative models in crystal structure prediction (CSP) has gained significant attention. Conditional generation--particularly the generation of crystal structur…