论文标题
逆向分子设计的模棱两可的能量引导的SDE
Equivariant Energy-Guided SDE for Inverse Molecular Design
论文作者
论文摘要
逆分子设计在材料科学和药物发现中至关重要，在材料科学和药物发现中，产生的分子应满足某些理想的特性。在本文中，我们提出了均等能量引导的随机微分方程（EEGSDE），这是一个在扩散模型中能量函数的指导下可控3D分子生成的灵活框架。正式地，我们表明，只要能量函数与正交转换是不变的，EEGSDE自然利用了3D分子构象中的几何对称性。从经验上讲，在设计的能量函数的指导下，脑EGSD在针对量子特性和分子结构的逆分子设计中显着改善了QM9的基线。此外，EEGSDE能够通过线性组合相应的能量函数来生成具有多个目标特性的分子。
Inverse molecular design is critical in material science and drug discovery, where the generated molecules should satisfy certain desirable properties. In this paper, we propose equivariant energy-guided stochastic differential equations (EEGSDE), a flexible framework for controllable 3D molecule generation under the guidance of an energy function in diffusion models. Formally, we show that EEGSDE naturally exploits the geometric symmetry in 3D molecular conformation, as long as the energy function is invariant to orthogonal transformations. Empirically, under the guidance of designed energy functions, EEGSDE significantly improves the baseline on QM9, in inverse molecular design targeted to quantum properties and molecular structures. Furthermore, EEGSDE is able to generate molecules with multiple target properties by combining the corresponding energy functions linearly.
