通过分步成对建模,高效生成多变量科学数据。
Annealed Co-Generation: Disentangling Variables via Progressive Pairwise Modeling
- 用成对扩散模型替代全变量联合建模,降低计算负担。
- 三阶段渐进退火确保共享变量一致,生成结果更连贯。
- 适用于流场补全和抗体生成,无需额外训练即可推理。
在科学领域的多变量联合生成任务中,我们主张采用成对块而非所有变量联合建模的策略,以减轻计算开销与数据不平衡问题。为此,提出一种渐进式协同生成框架(Annealed Co-Generation, ACG),将高维扩散建模替换为低维扩散模型,通过组合成对变量生成实现多变量协同生成。首先,在因果变量上训练无条件扩散模型,并将其分解为成对结构;推理时,通过共享公共变量耦合各成对模型,恢复联合分布,无需额外训练即可实现一致的多变量生成。采用三阶段渐进退火机制——共识、加热、冷却——强制共享变量一致性,逐步约束每个成对数据分布位于可学习流形上,同时保持每对内部的高似然性。我们在两个不同的科学任务上验证了该框架的灵活性与有效性:流场补全与抗体生成。所有数据集与代码将在发表后公开。
原文摘要 · Abstract (English)
For multivariate co-generation in scientific applications, we advocate pairwise block rather than joint modeling of all variables. This design mitigates the computational burden and data imbalance. To this end, we propose an Annealed Co-Generation (ACG) framework that replaces high-dimensional diffusion modeling with a low-dimensional diffusion model, which enables multivariate co-generation by composing pairwise variable generations. We first train an unconditional diffusion model over causal variables that are disentangled into pairs. At inference time, we recover the joint distribution by coupling these pairwise models through shared common variables, enabling coherent multivariate generation without any additional training. By employing a three-stage annealing process-Consensus, Heating, and Cooling-our method enforces consistency across shared common variables and progressively constrains each pairwise data distribution to lie on a learnable manifold, while maintaining high likelihood within each pair. We demonstrate the framework's flexibility and efficacy on two distinct scientific tasks: flow-field completion and antibody generation. All datasets and code will be made publicly available upon publication.
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