2 papers
cond-mat.mtrl-sci2025
Equivariant Diffusion for Crystal Structure Prediction
Peijia Lin, Pin Chen, Rui Jiao +6
In addressing the challenge of Crystal Structure Prediction (CSP), symmetry-aware deep learning models, particularly diffusion models, have been extensively studied, which treat CS…
cs.LG2025
Benchmarking GNNs for OOD Materials Property Prediction with Uncertainty Quantification
Liqin Tan, Pin Chen, Menghan Liu +3
We present MatUQ, a benchmark framework for evaluating graph neural networks (GNNs) on out-of-distribution (OOD) materials property prediction with uncertainty quantification (UQ).…