arXiv subjects

Chaolong Ying

Publications and source records attributed to Chaolong Ying.

9 recordsLinked to original sources

arXiv2025

UM3: Unsupervised Map to Map Matching

Map-to-map matching is a critical task for aligning spatial data across heterogeneous sources, yet it remains challenging due to the lack of ground truth correspondences, sparse node features, and scalability demands. In this paper, we propose an unsupervised graph-based framework that addresses these challenges through three key innovations. First, our method is an unsupervised learning approach that requires no training data, which is crucial for large-scale map data where obtaining labeled training samples is challenging. Second, we introduce pseudo coordinates that capture the relative spatial layout of nodes within each map, which enhances feature discriminability and enables scale-invariant learning. Third, we design an mechanism to adaptively balance feature and geometric similarity, as well as a geometric-consistent loss function, ensuring robustness to noisy or incomplete coordinate data. At the implementation level, to handle large-scale maps, we develop a tile-based post-processing pipeline with overlapping regions and majority voting, which enables parallel processing while preserving boundary coherence. Experiments on real-world datasets demonstrate that our method achieves state-of-the-art accuracy in matching tasks, surpassing existing methods by a large margin, particularly in high-noise and large-scale scenarios. Our framework provides a scalable and practical solution for map alignment, offering a robust and efficient alternative to traditional approaches.

cs.LG↗

arXiv2025

Neural Graduated Assignment for Maximum Common Edge Subgraphs

The Maximum Common Edge Subgraph (MCES) problem is a crucial challenge with significant implications in domains such as biology and chemistry. Traditional approaches, which include transformations into max-clique and search-based algorithms, suffer from scalability issues when dealing with larger instances. This paper introduces ``Neural Graduated Assignment'' (NGA), a simple, scalable, unsupervised-training-based method that addresses these limitations. Central to NGA is stacking of differentiable assignment optimization with neural components, enabling high-dimensional parameterization of the matching process through a learnable temperature mechanism. We further theoretically analyze the learning dynamics of NGA, showing its design leads to fast convergence, better exploration-exploitation tradeoff, and ability to escape local optima. Extensive experiments across MCES computation, graph similarity estimation, and graph retrieval tasks reveal that NGA not only significantly improves computation time and scalability on large instances but also enhances performance compared to existing methodologies. The introduction of NGA marks a significant advancement in the computation of MCES and offers insights into other assignment problems.

cs.LG↗

arXiv2024

ReMAP: Neural Reparameterization for Scalable MAP Inference in Arbitrary-Order Markov Random Fields

Scalable high-quality MAP inference in arbitrary-order Markov Random Fields (MRFs) remains challenging. Approximate message-passing methods are often efficient but can degrade on dense or high-order instances, while exact solvers such as Toulbar2 become increasingly expensive at scale. We present ReMAP, an instance-wise neural reparameterization framework that directly optimizes a differentiable relaxation of the original MRF energy. Instead of relying on supervised labels or amortized training, ReMAP treats each MRF as an independent optimization problem: a Graph Neural Network produces node-wise label distributions, and gradient-based optimization searches for a low-energy discrete solution in an over-parameterized continuous space. The method supports pairwise and arbitrary-order factors, heterogeneous label cardinalities, and efficient GPU execution, without requiring labeled solutions. We show that the relaxed objective is consistent with the discrete MAP problem and analyze how neural over-parameterization can expose low-energy optimization paths unavailable in the original discrete space. Empirically, on synthetic pairwise and high-order MRFs, UAI 2022 inference benchmarks, and real-world Physical Cell Identity (PCI) problems, ReMAP consistently outperforms approximate baselines and often finds lower-energy solutions than Toulbar2 on hard large-scale instances within practical time budgets.

cs.LG↗

arXiv2024

Beyond the Heatmap: A Rigorous Evaluation of Component Impact in MCTS-Based TSP Solvers

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.

cs.LG↗

arXiv2024

Enhancing Graph Self-Supervised Learning with Graph Interplay

Graph self-supervised learning (GSSL) has emerged as a compelling framework for extracting informative representations from graph-structured data without extensive reliance on labeled inputs. In this study, we introduce Graph Interplay (GIP), an innovative and versatile approach that significantly enhances the performance equipped with various existing GSSL methods. To this end, GIP advocates direct graph-level communications by introducing random inter-graph edges within standard batches. Against GIP's simplicity, we further theoretically show that \textsc{GIP} essentially performs a principled manifold separation via combining inter-graph message passing and GSSL, bringing about more structured embedding manifolds and thus benefits a series of downstream tasks. Our empirical study demonstrates that GIP surpasses the performance of prevailing GSSL methods across multiple benchmarks by significant margins, highlighting its potential as a breakthrough approach. Besides, GIP can be readily integrated into a series of GSSL methods and consistently offers additional performance gain. This advancement not only amplifies the capability of GSSL but also potentially sets the stage for a novel graph learning paradigm in a broader sense.

cs.LG↗

arXiv2024

Rethinking Spectral Augmentation for Contrast-based Graph Self-Supervised Learning

The recent surge in contrast-based graph self-supervised learning has prominently featured an intensified exploration of spectral cues. Spectral augmentation, which involves modifying a graph's spectral properties such as eigenvalues or eigenvectors, is widely believed to enhance model performance. However, an intriguing paradox emerges, as methods grounded in seemingly conflicting assumptions regarding the spectral domain demonstrate notable enhancements in learning performance. Through extensive empirical studies, we find that simple edge perturbations - random edge dropping for node-level and random edge adding for graph-level self-supervised learning - consistently yield comparable or superior performance while being significantly more computationally efficient. This suggests that the computational overhead of sophisticated spectral augmentations may not justify their practical benefits. Our theoretical analysis of the InfoNCE loss bounds for shallow GNNs further supports this observation. The proposed insights represent a significant leap forward in the field, potentially refining the understanding and implementation of graph self-supervised learning.

cs.LG↗

arXiv2024

Boosting Graph Pooling with Persistent Homology

Recently, there has been an emerging trend to integrate persistent homology (PH) into graph neural networks (GNNs) to enrich expressive power. However, naively plugging PH features into GNN layers always results in marginal improvement with low interpretability. In this paper, we investigate a novel mechanism for injecting global topological invariance into pooling layers using PH, motivated by the observation that filtration operation in PH naturally aligns graph pooling in a cut-off manner. In this fashion, message passing in the coarsened graph acts along persistent pooled topology, leading to improved performance. Experimentally, we apply our mechanism to a collection of graph pooling methods and observe consistent and substantial performance gain over several popular datasets, demonstrating its wide applicability and flexibility.

cs.LG↗

arXiv2024

Graph Learning with Distributional Edge Layouts

Graph Neural Networks (GNNs) learn from graph-structured data by passing local messages between neighboring nodes along edges on certain topological layouts. Typically, these topological layouts in modern GNNs are deterministically computed (e.g., attention-based GNNs) or locally sampled (e.g., GraphSage) under heuristic assumptions. In this paper, we for the first time pose that these layouts can be globally sampled via Langevin dynamics following Boltzmann distribution equipped with explicit physical energy, leading to higher feasibility in the physical world. We argue that such a collection of sampled/optimized layouts can capture the wide energy distribution and bring extra expressivity on top of WL-test, therefore easing downstream tasks. As such, we propose Distributional Edge Layouts (DELs) to serve as a complement to a variety of GNNs. DEL is a pre-processing strategy independent of subsequent GNN variants, thus being highly flexible. Experimental results demonstrate that DELs consistently and substantially improve a series of GNN baselines, achieving state-of-the-art performance on multiple datasets.

cs.LG↗

arXiv2023

Molecular Conformation Generation via Shifting Scores

Molecular conformation generation, a critical aspect of computational chemistry, involves producing the three-dimensional conformer geometry for a given molecule. Generating molecular conformation via diffusion requires learning to reverse a noising process. Diffusion on inter-atomic distances instead of conformation preserves SE(3)-equivalence and shows superior performance compared to alternative techniques, whereas related generative modelings are predominantly based upon heuristical assumptions. In response to this, we propose a novel molecular conformation generation approach driven by the observation that the disintegration of a molecule can be viewed as casting increasing force fields to its composing atoms, such that the distribution of the change of inter-atomic distance shifts from Gaussian to Maxwell-Boltzmann distribution. The corresponding generative modeling ensures a feasible inter-atomic distance geometry and exhibits time reversibility. Experimental results on molecular datasets demonstrate the advantages of the proposed shifting distribution compared to the state-of-the-art.

physics.comp-ph↗