Generative structure search for efficient and diverse discovery of molecular and crystal structures 事件

Generative structure search for efficient and diverse discovery of molecular and crystal structures arXiv:2604.27636v2 Announce Type: replace Abstract: Predicting stable and metastable structures is central to molecular and materials discovery, but remains limited by the cost of searching high-dimensional energy landscapes. Deep generative models offer efficient structure sampling, yet their outputs remain shaped by training data and can underexplore minima that are rare but physically relevant