Xuanhao Pan

Yan Jin, Yuandong Ding, Xuanhao Pan et al.

Traveling Salesman Problem (TSP), as a classic routing optimization problem originally arising in the domain of transportation and logistics, has become a critical task in broader domains, such as manufacturing and biology. Recently, Deep Reinforcement Learning (DRL) has been increasingly employed to solve TSP due to its high inference efficiency. Nevertheless, most of existing end-to-end DRL algorithms only perform well on small TSP instances and can hardly generalize to large scale because of the drastically soaring memory consumption and computation time along with the enlarging problem scale. In this paper, we propose a novel end-to-end DRL approach, referred to as Pointerformer, based on multi-pointer Transformer. Particularly, Pointerformer adopts both reversible residual network in the encoder and multi-pointer network in the decoder to effectively contain memory consumption of the encoder-decoder architecture. To further improve the performance of TSP solutions, Pointerformer employs both a feature augmentation method to explore the symmetries of TSP at both training and inference stages as well as an enhanced context embedding approach to include more comprehensive context information in the query. Extensive experiments on a randomly generated benchmark and a public benchmark have shown that, while achieving comparative results on most small-scale TSP instances as SOTA DRL approaches do, Pointerformer can also well generalize to large-scale TSPs.

Xuanhao Pan, Yan Jin, Yuandong Ding et al.

We propose an end-to-end learning framework based on hierarchical reinforcement learning, called H-TSP, for addressing the large-scale Travelling Salesman Problem (TSP). The proposed H-TSP constructs a solution of a TSP instance starting from the scratch relying on two components: the upper-level policy chooses a small subset of nodes (up to 200 in our experiment) from all nodes that are to be traversed, while the lower-level policy takes the chosen nodes as input and outputs a tour connecting them to the existing partial route (initially only containing the depot). After jointly training the upper-level and lower-level policies, our approach can directly generate solutions for the given TSP instances without relying on any time-consuming search procedures. To demonstrate effectiveness of the proposed approach, we have conducted extensive experiments on randomly generated TSP instances with different numbers of nodes. We show that H-TSP can achieve comparable results (gap 3.42% vs. 7.32%) as SOTA search-based approaches, and more importantly, we reduce the time consumption up to two orders of magnitude (3.32s vs. 395.85s). To the best of our knowledge, H-TSP is the first end-to-end deep reinforcement learning approach that can scale to TSP instances of up to 10000 nodes. Although there are still gaps to SOTA results with respect to solution quality, we believe that H-TSP will be useful for practical applications, particularly those that are time-sensitive e.g., on-call routing and ride hailing service.

Xuanhao Pan, Chenguang Wang, Chaolong Ying et al.

The ``Heatmap + Monte Carlo Tree Search (MCTS)'' paradigm has recently emerged as a prominent framework for solving the Travelling Salesman Problem (TSP). While considerable effort has been devoted to enhancing heatmap sophistication through advanced learning models, this paper rigorously examines whether this emphasis is justified, critically assessing the relative impact of heatmap complexity versus MCTS configuration. Our extensive empirical analysis across diverse TSP scales, distributions, and benchmarks reveals two pivotal insights: 1) The configuration of MCTS strategies significantly influences solution quality, underscoring the importance of meticulous tuning to achieve optimal results and enabling valid comparisons among different heatmap methodologies. 2) A rudimentary, parameter-free heatmap based on the intrinsic $k$-nearest neighbor structure of TSP instances, when coupled with an optimally tuned MCTS, can match or surpass the performance of more sophisticated, learned heatmaps, demonstrating robust generalizability on problem scale and distribution shift. To facilitate rigorous and fair evaluations in future research, we introduce a streamlined pipeline for standardized MCTS hyperparameter tuning. Collectively, these findings challenge the prevalent assumption that heatmap complexity is the primary determinant of performance, advocating instead for a balanced integration and comprehensive evaluation of both learning and search components within this paradigm. Our code is available at: https://github.com/LOGO-CUHKSZ/rethink_mcts_tsp.

Chenguang Wang, Xuanhao Pan, Tianshu Yu

Multi-task learning (MTL) aims to leverage shared information among tasks to improve learning efficiency and accuracy. However, MTL often struggles to effectively manage positive and negative transfer between tasks, which can hinder performance improvements. Task grouping addresses this challenge by organizing tasks into meaningful clusters, maximizing beneficial transfer while minimizing detrimental interactions. This paper introduces a principled approach to task grouping in MTL, advancing beyond existing methods by addressing key theoretical and practical limitations. Unlike prior studies, our method offers a theoretically grounded approach that does not depend on restrictive assumptions for constructing transfer gains. We also present a flexible mathematical programming formulation that accommodates a wide range of resource constraints, thereby enhancing its versatility. Experimental results across diverse domains, including computer vision datasets, combinatorial optimization benchmarks, and time series tasks, demonstrate the superiority of our method over extensive baselines, thereby validating its effectiveness and general applicability in MTL without sacrificing efficiency.

Xiaozhuang Song, Xuanhao Pan, Xinjian Zhao et al.

Retrosynthesis planning enables the discovery of viable synthetic routes for target molecules, playing a crucial role in domains like drug discovery and materials design. Multi-step retrosynthetic planning remains computationally challenging due to exponential search spaces and inference costs. While Large Language Models (LLMs) demonstrate chemical reasoning capabilities, their application to synthesis planning faces constraints on efficiency and cost. To address these challenges, we introduce AOT*, a framework that transforms retrosynthetic planning by integrating LLM-generated chemical synthesis pathways with systematic AND-OR tree search. To this end, AOT* atomically maps the generated complete synthesis routes onto AND-OR tree components, with a mathematically sound design of reward assignment strategy and retrieval-based context engineering, thus enabling LLMs to efficiently navigate in the chemical space. Experimental evaluation on multiple synthesis benchmarks demonstrates that AOT* achieves SOTA performance with significantly improved search efficiency. AOT* exhibits competitive solve rates using 3-5$\times$ fewer iterations than existing LLM-based approaches, with the efficiency advantage becoming more pronounced on complex molecular targets.