TL;DR提出了利用 3D 几何结构进行预训练的方法,并提供了一种 3D 坐标去噪预训练框架以建模分子的平滑势能面。实验验证了该方法的效果和稳健性。
Abstract
Molecular representation pretraining is critical in various applications for
drug and material discovery due to the limited number of labeled molecules, and
most existing work focuses on pretraining on 2D molecul