3 citations · 8 across the 13 of their papers we have counts for
12 papers · 1 filter
Physical Encoding Improves OOD Performance in Deep Learning Materials Property Prediction
Nihang Fu, Sadman Sadeed Omee, Jianjun Hu
Deep learning (DL) models have been widely used in materials property prediction with great success, especially for properties with large datasets. However, the out-of-distribution…
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…
Generative Design of inorganic compounds using deep diffusion language models
Rongzhi Dong, Nihang Fu, dirisuriya M. D. Siriwardane +1
Due to the vast chemical space, discovering materials with a specific function is challenging. Chemical formulas are obligated to conform to a set of exacting criteria such as char…