Gradient-Free Generation for Hard-Constrained Systems

Chaoran Cheng, Boran Han, Danielle C. Maddix, Abdul Fatir Ansari, Andrew Stuart, Michael W. Mahoney, Bernie Wang

Keywords: Flow Matching, Generative Model, Constrained Generation, Partial Differential Equations, Conservation Laws

TL;DR: We propose ECI sampling, a gradient-free approach for guiding pre-trained generative models for hard-constrained generation.

Abstract:

Generative models that satisfy hard constraints are critical in many scientific and engineering applications, where physical laws or system requirements must be strictly respected. Many existing constrained generative models, especially those developed for computer vision, rely heavily on gradient information, which is often sparse or computationally expensive in some fields, e.g., partial differential equations (PDEs).
In this work, we introduce a novel framework for adapting pre-trained, unconstrained flow-matching models to satisfy constraints exactly in a zero-shot manner without requiring expensive gradient computations or fine-tuning.
Our framework, *ECI sampling*, alternates between extrapolation (E), correction (C), and interpolation (I) stages during each iterative sampling step of flow matching sampling to ensure accurate integration of constraint information while preserving the validity of the generation.
We demonstrate the effectiveness of our approach across various PDE systems, showing that ECI-guided generation strictly adheres to physical constraints and accurately captures complex distribution shifts induced by these constraints.
Empirical results demonstrate that our framework consistently outperforms baseline approaches in various zero-shot constrained generation tasks and also achieves competitive results in the regression tasks without additional fine-tuning.

Primary Area: applications to physical sciences (physics, chemistry, biology, etc.)

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Submission Number: 1656