这篇论文用GotenNet做光学光谱预测，在1万个结构上比现有模型准不少，特别是0-8 eV区间，搞材料筛选的可以看看。
研究团队将等变图神经网络GotenNet应用于光学光谱预测，在包含10,533个结构的RPA级别光谱数据集上进行评估。该模型在0-8 eV能量范围内和静态实介电常数预测上显著超越现有最佳方法。结果表明等变几何特征能提升材料光学性质预测精度，对太阳能电池等光电器件的高通量筛选具有直接价值。
Equivariant Graph Neural Networks Improve Optical Spectra Prediction for Materials Screening
Scalable prediction of optical spectra is a critical component of high-throughput materials screening for optoelectronic applications such as solar cells. Existing surrogate models are trained on spectra computed from lower levels of theory or rely on rotation-invariant scalar features, limiting their geometric expressiveness. We explore the use of equivariant graph neural networks for optical spectra prediction, adapting GotenNet to this task and evaluating it on multiple datasets including a recently published collection of 10,533 structures with spectra computed at the level of the random phase approximation (RPA). The proposed model outperforms the current state of the art, with the largest gains in the 0-8 eV range and on predicting the static real permittivity, both of particular relevance for thin-film optics.