p-PSO: A Penalized Particle Swarm Optimization Technique for Finding D-Optimal Designs with Mixed Factors in Generalized Linear Models

We develop a class of diffusion-based stochastic particle optimisation methods for loss functions with intractable gradients. Specifically, we consider problems in which the loss gradient is an integral with respect to a parameter-dependent distribution, a structure that includes training generative models, fine-tuning, and learning latent-variable models. We introduce mean-field dynamics and its interacting-particle approximations, which contain several existing algorithms as special cases and provides a route to constructing new methods. Under well-posedness and joint contractivity assumptions, we prove exponential convergence and show that the continuous-time particle system admits a non-asymptotic error bound. We illustrate it by developing momentum and higher-order Langevin variants and evaluating them on maximum marginal-likelihood estimation and energy-based-model training.

Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically bifurcate into inverse methods, which struggle with the ill-posed nature of mapping scores to designs, and forward methods, which often lack the distributional expressivity to quantify uncertainty effectively. In this work, we propose SPADE (Support-Proximity Augmented Diffusion Estimation), a novel framework that reimagines forward surrogate modeling through the lens of conditional generative modeling. SPADE models the forward likelihood p(y|x) using a diffusion model, but with two critical enhancements to tailor it for optimization: (1) a Calibrated Diffusion Estimation module that enforces global consistency in statistical moments and pairwise rankings, and (2) a Support-Proximity Regularization mechanism that implicitly internalizes the data manifold constraint p(x) via kNN-based density estimation. Theoretically, we prove that our regularization is first-order equivalent to maximizing a Bayesian posterior with a valid design prior. Empirically, SPADE achieves state-of-the-art performance across Design-Bench tasks and an LLM data mixture optimization benchmark.

Generating feasible Pareto fronts for constrained bi-objective continuous optimization is central to multi-criteria decision-making. Existing methods usually rely on iterative scalarization, evolutionary search, or problem-specific solvers, requiring repeated optimization for each instance. We introduce DIPS, an end-to-end framework that fine-tunes large language models as amortized Pareto-front generators for constrained bi-objective convex optimization. Given a textual problem description, DIPS directly outputs an ordered set of feasible continuous decision vectors approximating the Pareto front. To make continuous optimization compatible with autoregressive language modeling, DIPS combines a compact discretization scheme, Numerically Grounded Token Initialization for new numerical tokens, and Three-Phase Curriculum Optimization, which progressively aligns structural validity, feasibility, and Pareto-front quality. Across five families of constrained bi-objective convex problems, a fine-tuned 7B-parameter model achieves normalized hypervolume ratios of 95.29% to 98.18% relative to reference fronts. With vLLM-accelerated inference, DIPS solves one instance in as little as 0.16 seconds and outperforms general-purpose and reasoning LLM baselines under the evaluated setting. These results suggest that LLMs can serve as effective amortized generators for continuous Pareto-front approximation.