Weiguo Gao

Weiguo Gao, Ming Li, Qianxiao Li

We address the problem of sampling from terminally constrained distributions with pre-trained flow-based generative models through an optimal control formulation. Theoretically, we characterize the value function by a Hamilton-Jacobi-Bellman equation and derive the optimal feedback control as the minimizer of the associated Hamiltonian. We show that as the control penalty increases, the controlled process recovers the reference distribution, while as the penalty vanishes, the terminal law converges to a generalized Wasserstein projection onto the constraint manifold. Algorithmically, we introduce Terminal Optimal Control with Flow-based models (TOCFlow), a geometry-aware sampling-time guidance method for pre-trained flows. Solving the control problem in a terminal co-moving frame that tracks reference trajectories yields a closed-form scalar damping factor along the Riemannian gradient, capturing second-order curvature effects without matrix inversions. TOCFlow therefore matches the geometric consistency of Gauss-Newton updates at the computational cost of standard gradient guidance. We evaluate TOCFlow on three high-dimensional scientific tasks spanning equality, inequality, and global statistical constraints, namely Darcy flow, constrained trajectory planning, and turbulence snapshot generation with Kolmogorov spectral scaling. Across all settings, TOCFlow improves constraint satisfaction over Euclidean guidance and projection baselines while preserving the reference model's generative quality.

Zichao Yu, Ming Li, Wenyi Zhang et al.

Inferring physical fields from sparse observations while strictly satisfying partial differential equations (PDEs) is a fundamental challenge in computational physics. Recently, deep generative models offer powerful data-driven priors for such inverse problems, yet existing methods struggle to enforce hard physical constraints without costly retraining or disrupting the learned generative prior. Consequently, there is a critical need for a sampling mechanism that can reconcile strict physical consistency and observational fidelity with the statistical structure of the pre-trained prior. To this end, we present ProFlow, a proximal guidance framework for zero-shot physics-consistent sampling, defined as inferring solutions from sparse observations using a fixed generative prior without task-specific retraining. The algorithm employs a rigorous two-step scheme that alternates between: (\romannumeral1) a terminal optimization step, which projects the flow prediction onto the intersection of the physically and observationally consistent sets via proximal minimization; and (\romannumeral2) an interpolation step, which maps the refined state back to the generative trajectory to maintain consistency with the learned flow probability path. This procedure admits a Bayesian interpretation as a sequence of local maximum a posteriori (MAP) updates. Comprehensive benchmarks on Poisson, Helmholtz, Darcy, and viscous Burgers' equations demonstrate that ProFlow achieves superior physical and observational consistency, as well as more accurate distributional statistics, compared to state-of-the-art diffusion- and flow-based baselines.

Zichao Yu, Ming Li, Wenyi Zhang et al.

Tree search has recently emerged as a powerful framework for aligning generative models with task-specific rewards at test time. Applying tree search to Masked Diffusion Language Models, however, introduces two key challenges: (i) parallel unmasking yields highly correlated branches, limiting exploration, and (ii) reward evaluation via sampled completions produces high-variance estimates, making pruning unstable. We propose TReASURe, a tree-search test-time alignment method that addresses these issues. It introduces (i) UnmaskBranch, a branching strategy based on first-hitting unmasking that diversifies both token content and reveal order with a single model call per parent node, and (ii) ResubstituteScore, a pruning rule that uses deterministic resubstitution to score partially masked sequences with low-variance proxy completions. Theoretically, we quantify branching efficiency gains in NFEs (number of function evaluations), show that the scoring rule approximates the true reward with error bounded by predictive uncertainty, and prove improvements with larger tree widths. Empirically, TReASURe achieves state-of-the-art results on perplexity, linguistic acceptability, and control of sentiment and toxicity, outperforming prior methods under matched compute budgets, with especially strong gains in low-NFE regimes.