194 citations · 1.3k across the 32 of their papers we have counts for
14 papers · 1 filter
Crystal-structure design by agentic AI in a language of motifs
Dinh-Khiet Le, Minh-Quyet Ha, Hong-Phuc Vu-Dinh +3
Data-driven materials discovery interpolates more reliably than it extrapolates and seldom reaches new structure types. We present MatEvolve, an agentic-AI framework designing crys…
Explainable Machine Learning for Materials Discovery: Predicting the Potentially Formable Nd-Fe-B Crystal Structures and Extracting Structure-Stability Relationship
Tien-Lam Pham, Duong-Nguyen Nguyen, Minh-Quyet Ha +3
New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N,…
Important descriptors and descriptor groups of Curie temperatures of rare-earth transition-metal binary alloys
Hieu Chi Dam, Viet Cuong Nguyen, Tien Lam Pham +4
We analyze Curie temperatures of rare-earth transition metal binary alloys with machine learning method. In order to select important descriptors and descriptor groups, we introduc…
Effect of -site substitution and the pressure on stability of Fe: A first-principles study
Yosuke Harashima, Taro Fukazawa, Hiori Kino +1
We theoretically study the structural stability of Fe with the ThMn structure (: rare-earth elements, La, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Lu, Y, or Sc, or group…
Machine learning reveals orbital interaction in crystalline materials
Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura +4
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new repre…
A regression-based feature selection study of the Curie temperature of transition-metal rare-earth compounds: prediction and understanding
Hieu Chi Dam, Viet Cuong Nguyen, Tien Lam Pham +4
The Curie temperature () of binary alloy compounds consisting of 3 transition-metal and 4 rare-earth elements is analyzed by a machine learning technique. We first demon…