统一潜在空间让3D分子生成更高效,精度显著提升。
Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling
- 构建统一潜在空间,融合原子类型、键和坐标信息
- 在GEOM-Drugs上FCD降低72.6%,几何保真度提升超70%
- 无需分子先验,适配通用扩散模型,适合药物研发
3D分子生成对药物发现与材料科学至关重要,需处理原子类型、化学键和3D坐标等多模态信息。现有方法通常为不变量与协变模态分别维护潜空间,导致训练与采样效率低下。本文提出统一变分自编码器(UAE-3D),将3D分子压缩至单一潜序列,实现近零重建误差。该统一潜空间简化了多模态与SE(3)协变性的处理,支持使用无分子先验的Diffusion Transformer进行潜变量生成。在GEOM-Drugs与QM9数据集上的实验表明,该方法在全新生成与条件生成任务中均建立新基准,性能领先。在GEOM-Drugs上,FCD相比最优结果下降72.6%,几何保真度平均提升超70%。代码已开源。
原文摘要 · Abstract (English)
3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordinates. A key challenge is integrating these modalities of different shapes while maintaining SE(3) equivariance for 3D coordinates. To achieve this, existing approaches typically maintain separate latent spaces for invariant and equivariant modalities, reducing efficiency in both training and sampling. In this work, we propose \textbf{U}nified Variational \textbf{A}uto-\textbf{E}ncoder for \textbf{3D} Molecular Latent Diffusion Modeling (\textbf{UAE-3D}), a multi-modal VAE that compresses 3D molecules into latent sequences from a unified latent space, while maintaining near-zero reconstruction error. This unified latent space eliminates the complexities of handling multi-modality and equivariance when performing latent diffusion modeling. We demonstrate this by employing the Diffusion Transformer--a general-purpose diffusion model without any molecular inductive bias--for latent generation. Extensive experiments on GEOM-Drugs and QM9 datasets demonstrate that our method significantly establishes new benchmarks in both \textit{de novo} and conditional 3D molecule generation, achieving leading efficiency and quality. On GEOM-Drugs, it reduces FCD by 72.6\% over the previous best result, while achieving over 70\% relative average improvements in geometric fidelity. Our code is released at https://github.com/lyc0930/UAE-3D/.
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