用物理约束指导搜索,高效找到复杂设计问题的最优解。
Physics-Informed Tree Search for High-Dimensional Computational Design
- 结合物理规律与树搜索,动态平衡全局探索与局部优化。
- 在多个测试和真实场景中,收敛速度快且保持物理一致性。
- 适合需要高精度、强约束的科学计算与工程设计任务。
高维设计空间支撑着科学与工程中广泛的物理建模与计算设计任务。这些问题常被表述为在崎岖目标景观上的受约束黑箱搜索,函数评估成本高,梯度不可用或不可靠。传统全局搜索方法因设计空间指数级增长、多重局部极小值及采样缺乏物理引导而表现不佳。本文提出一种融合物理信息的蒙特卡洛树搜索(MCTS)框架,将基于策略的树状强化学习概念扩展至连续、高维的科学优化场景。方法结合种群级决策树、代理模型引导的方向采样、奖励重塑,以及全局探索与局部开发间的层次切换,实现对非凸、多模态景观中稀疏物理可实现最优解的高效遍历。我们在一系列经典测试函数上对比标准全局优化基线,验证了其在收敛性、鲁棒性和泛化能力上的优越或相当表现。此外,在晶体结构优化(从团簇到体相)、经典原子间势能拟合及受约束工程设计问题中,该方法均以高保真度和评估效率收敛,并严格满足物理约束。总体而言,本工作确立了物理信息树搜索作为可扩展、可解释的计算设计范式,弥合离散决策框架与连续搜索在科学设计流程中的鸿沟。
原文摘要 · Abstract (English)
High-dimensional design spaces underpin a wide range of physics-based modeling and computational design tasks in science and engineering. These problems are commonly formulated as constrained black-box searches over rugged objective landscapes, where function evaluations are expensive, and gradients are unavailable or unreliable. Conventional global search engines and optimizers struggle in such settings due to the exponential scaling of design spaces, the presence of multiple local basins, and the absence of physical guidance in sampling. We present a physics-informed Monte Carlo Tree Search (MCTS) framework that extends policy-driven tree-based reinforcement concepts to continuous, high-dimensional scientific optimization. Our method integrates population-level decision trees with surrogate-guided directional sampling, reward shaping, and hierarchical switching between global exploration and local exploitation. These ingredients allow efficient traversal of non-convex, multimodal landscapes where physically meaningful optima are sparse. We benchmark our approach against standard global optimization baselines on a suite of canonical test functions, demonstrating superior or comparable performance in terms of convergence, robustness, and generalization. Beyond synthetic tests, we demonstrate physics-consistent applicability to (i) crystal structure optimization from clusters to bulk, (ii) fitting of classical interatomic potentials, and (iii) constrained engineering design problems. Across all cases, the method converges with high fidelity and evaluation efficiency while preserving physical constraints. Overall, our work establishes physics-informed tree search as a scalable and interpretable paradigm for computational design and high-dimensional scientific optimization, bridging discrete decision-making frameworks with continuous search in scientific design workflows.
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