分子扩散模型的不确定性估计 / Uncertainty Estimation for Molecular Diffusion Models
1️⃣ 一句话总结
本文提出了一种事后方法,通过分析扩散模型在分子生成过程中的噪声预测变化,来估计每个生成分子的质量可信度,从而帮助自动过滤低质量样本,提升模型的整体生成效果。
Diffusion models have seen wide adoption for 3D molecular generation, yet they offer no principled signal of when a generated molecule is likely to be of low quality. We propose a post-hoc method for estimating per-sample uncertainty in pretrained molecular diffusion models. Building on a Laplace approximation of the denoising network, we measure the variability of the noise prediction across the generation trajectory. Empirically, we show that the resulting uncertainty score is informative of sample quality, exhibiting a negative correlation with established sample-level quality metrics. We further study how the proposed uncertainty score can be used to filter generated samples, improving model performance via test-time scaling.
分子扩散模型的不确定性估计 / Uncertainty Estimation for Molecular Diffusion Models
本文提出了一种事后方法,通过分析扩散模型在分子生成过程中的噪声预测变化,来估计每个生成分子的质量可信度,从而帮助自动过滤低质量样本,提升模型的整体生成效果。
源自 arXiv: 2606.13451