279 citations · 712 across the 43 of their papers we have counts for
4 papers · 1 filter
CSPBench: a benchmark and critical evaluation of Crystal Structure Prediction
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong +6
Crystal structure prediction (CSP) is now increasingly used in discovering novel materials with applications in diverse industries. However, despite decades of developments and sig…
AlphaCrystal-II: Distance matrix based crystal structure prediction using deep learning
Yuqi Song, Rongzhi Dong, Lai Wei +2
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure so…
Structure-based out-of-distribution (OOD) materials property prediction: a benchmark study
Sadman Sadeed Omee, Nihang Fu, Rongzhi Dong +2
In real-world material research, machine learning (ML) models are usually expected to predict and discover novel exceptional materials that deviate from the known materials. It is…
Physics guided dual Self-supervised learning for structure-based materials property prediction
Nihang Fu, Lai Wei, Jianjun Hu
Deep learning (DL) models have now been widely used for high-performance material property prediction for properties such as formation energy and band gap. However, training such D…