arXiv subjects

Mukun Chen

Publications and source records attributed to Mukun Chen.

5 recordsLinked to original sources

arXiv2026

GraphSculptor: Sculpting Pre-training Coreset for Graph Self-supervised Learning

Graph self-supervised learning typically relies on large-scale unlabeled datasets, heavily inflating computational costs. However, empirical evidence suggests that these datasets contain substantial redundancy-our analysis reveals that uniformly subsampling 50% of graphs retains over 96% of downstream performance. To exploit this redundancy, we introduce GraphSculptor for pre-training coreset construction. Unlike methods dependent on additional training-time signals or limited solely to topological statistics, GraphSculptor provides a label-free solution that constructs coresets via two complementary perspectives: intrinsic structure and contextual semantics. Concretely, structural diversity is quantified using intrinsic graph statistics, yielding a structural feature vector for each graph, while semantic diversity is captured by utilizing a pre-trained language model to encode descriptions generated via graph-to-text. GraphSculptor integrates these signals into a unified metric space and performs cluster-aware selection to preserve joint structural-semantic diversity. We further derive a theoretical bound on the loss gap between coreset and full-data pre-training, offering theoretical motivation for our selection formulation. Extensive experiments demonstrate that GraphSculptor effectively sculpts the dataset: a 10% coreset achieves 99.6% of full-data performance while reducing pre-training time by nearly 90%, offering a scalable solution for data-efficient graph pre-training.

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arXiv2025

BSL: A Unified and Generalizable Multitask Learning Platform for Virtual Drug Discovery from Design to Synthesis

Drug discovery is of great social significance in safeguarding human health, prolonging life, and addressing the challenges of major diseases. In recent years, artificial intelligence has demonstrated remarkable advantages in key tasks across bioinformatics and pharmacology, owing to its efficient data processing and data representation capabilities. However, most existing computational platforms cover only a subset of core tasks, leading to fragmented workflows and low efficiency. In addition, they often lack algorithmic innovation and show poor generalization to out-of-distribution (OOD) data, which greatly hinders the progress of drug discovery. To address these limitations, we propose Baishenglai (BSL), a deep learning-enhanced, open-access platform designed for virtual drug discovery. BSL integrates seven core tasks within a unified and modular framework, incorporating advanced technologies such as generative models and graph neural networks. In addition to achieving state-of-the-art (SOTA) performance on multiple benchmark datasets, the platform emphasizes evaluation mechanisms that focus on generalization to OOD molecular structures. Comparative experiments with existing platforms and baseline methods demonstrate that BSL provides a comprehensive, scalable, and effective solution for virtual drug discovery, offering both algorithmic innovation and high-precision prediction for real-world pharmaceutical research. In addition, BSL demonstrated its practical utility by discovering novel modulators of the GluN1/GluN3A NMDA receptor, successfully identifying three compounds with clear bioactivity in in-vitro electrophysiological assays. These results highlight BSL as a promising and comprehensive platform for accelerating biomedical research and drug discovery. The platform is accessible at https://www.baishenglai.net.

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arXiv2025

Knowledge-aware contrastive heterogeneous molecular graph learning

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate external knowledge and represent molecular structures across different levels of granularity. To address these limitations, we propose a paradigm shift by encoding molecular graphs into heterogeneous structures, introducing a novel framework: Knowledge-aware Contrastive Heterogeneous Molecular Graph Learning (KCHML). This approach leverages contrastive learning to enrich molecular representations with embedded external knowledge. KCHML conceptualizes molecules through three distinct graph views-molecular, elemental, and pharmacological-enhanced by heterogeneous molecular graphs and a dual message-passing mechanism. This design offers a comprehensive representation for property prediction, as well as for downstream tasks such as drug-drug interaction (DDI) prediction. Extensive benchmarking demonstrates KCHML's superiority over state-of-the-art molecular property prediction models, underscoring its ability to capture intricate molecular features.

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arXiv2024

Dual-perspective Cross Contrastive Learning in Graph Transformers

Graph contrastive learning (GCL) is a popular method for leaning graph representations by maximizing the consistency of features across augmented views. Traditional GCL methods utilize single-perspective i.e. data or model-perspective) augmentation to generate positive samples, restraining the diversity of positive samples. In addition, these positive samples may be unreliable due to uncontrollable augmentation strategies that potentially alter the semantic information. To address these challenges, this paper proposed a innovative framework termed dual-perspective cross graph contrastive learning (DC-GCL), which incorporates three modifications designed to enhance positive sample diversity and reliability: 1) We propose dual-perspective augmentation strategy that provide the model with more diverse training data, enabling the model effective learning of feature consistency across different views. 2) From the data perspective, we slightly perturb the original graphs using controllable data augmentation, effectively preserving their semantic information. 3) From the model perspective, we enhance the encoder by utilizing more powerful graph transformers instead of graph neural networks. Based on the model's architecture, we propose three pruning-based strategies to slightly perturb the encoder, providing more reliable positive samples. These modifications collectively form the DC-GCL's foundation and provide more diverse and reliable training inputs, offering significant improvements over traditional GCL methods. Extensive experiments on various benchmarks demonstrate that DC-GCL consistently outperforms different baselines on various datasets and tasks.

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arXiv2024

Hi-GMAE: Hierarchical Graph Masked Autoencoders

Graph Masked Autoencoders (GMAEs) have emerged as a notable self-supervised learning approach for graph-structured data. Existing GMAE models primarily focus on reconstructing node-level information, categorizing them as single-scale GMAEs. This methodology, while effective in certain contexts, tends to overlook the complex hierarchical structures inherent in many real-world graphs. For instance, molecular graphs exhibit a clear hierarchical organization in the form of the atoms-functional groups-molecules structure. Therefore, the inability of single-scale GMAE models to incorporate these hierarchical relationships often results in an inadequate capture of crucial high-level graph information, leading to a noticeable decline in performance. To address this limitation, we propose Hierarchical Graph Masked AutoEncoders (Hi-GMAE), a novel multi-scale GMAE framework designed to handle the hierarchical structures within graphs. First, Hi-GMAE constructs a multi-scale graph hierarchy through graph pooling, enabling the exploration of graph structures across different granularity levels. To ensure masking uniformity of subgraphs across these scales, we propose a novel coarse-to-fine strategy that initiates masking at the coarsest scale and progressively back-projects the mask to finer scales. Furthermore, we integrate a gradual recovery strategy with the masking process to mitigate the learning challenges posed by completely masked subgraphs. Our experiments on 17 graph datasets, covering two graph learning tasks, consistently demonstrate that Hi-GMAE outperforms 29 state-of-the-art self-supervised competitors in capturing comprehensive graph information.

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