论文标题
几何预测:超越标量
Geometric Prediction: Moving Beyond Scalars
论文作者
论文摘要
我们有兴趣预测的许多数量是几何张量。我们将这类问题称为几何预测。在现实世界情景中执行几何预测的尝试仅限于通过标量预测近似它们,从而导致数据效率损失。在这项工作中,我们证明了模棱两可的网络具有预测现实世界几何张量的能力,而无需进行此类近似值。我们显示了这种方法对力场预测的适用性,然后提出了重要任务,生物分子结构细化的新颖表述,作为几何预测问题,改善了最先进的结构候选者。在这两种情况下,我们都发现,尽管接受过小型示例培训,但我们的eproivariant网络仍能够概括为看不见的系统。在3D视觉,机器人技术以及分子和结构生物学等领域,这种预测现实世界几何张量的新颖和数据效率能力为解决许多问题打开了大门。
Many quantities we are interested in predicting are geometric tensors; we refer to this class of problems as geometric prediction. Attempts to perform geometric prediction in real-world scenarios have been limited to approximating them through scalar predictions, leading to losses in data efficiency. In this work, we demonstrate that equivariant networks have the capability to predict real-world geometric tensors without the need for such approximations. We show the applicability of this method to the prediction of force fields and then propose a novel formulation of an important task, biomolecular structure refinement, as a geometric prediction problem, improving state-of-the-art structural candidates. In both settings, we find that our equivariant network is able to generalize to unseen systems, despite having been trained on small sets of examples. This novel and data-efficient ability to predict real-world geometric tensors opens the door to addressing many problems through the lens of geometric prediction, in areas such as 3D vision, robotics, and molecular and structural biology.