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Researcher profile

Wenbin Hu

Wenbin Hu contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine LearningArtificial IntelligenceSocial and Information NetworksComputation and LanguageRoboticsComputer Science and Game Theoryphysics.app-phProgramming LanguagesSoftware Engineering

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Published work

14 published item(s)

preprint2026arXiv

From Single-Step Edit Response to Multi-Step Molecular Optimization

Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select one local structural edit from a candidate set that is strictly filtered by chemical feasibility rules. This level mismatch between supervision and decision makes oracle-in-the-loop search unstable in molecular optimization. Regressing on property differences between molecule pairs improves data efficiency but relies on oracle-in-the-loop search, entangling transformation effects with global context and providing limited guidance for selecting the next feasible edit, often resorting to oracle-in-the-loop search. For this reason, we propose a response-oriented discrete edit optimization approach comprising two tightly coupled components: a single-step molecular edit response predictor (SMER) and a multi-step planner that composes local predictions into optimization trajectories via guided tree search (SMER-Opt). The approach learns a directional evaluation model over edit actions to support constraint-aware planning. It mines weakly related molecule pairs and decomposes their structural differences into minimal edit units, turning endpoint property annotations into process-level supervision and yielding reusable, transferable action primitives. A directional edit evaluator then scores feasible candidate edits by their likelihood of moving the molecule toward the desired property change, substantially reducing dependence on external evaluator queries at decision time. Code is available at https://anonymous.4open.science/r/SMER.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

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.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

PerfCodeBench: Benchmarking LLMs for System-Level High-Performance Code Optimization

Large language models (LLMs) can often generate functionally correct code, but their ability to produce efficient implementations for performance-critical systems tasks remains limited. Existing code benchmarks mainly emphasize correctness or algorithmic problem solving, while realistic systems-level optimization is still underexplored. To address this gap, we introduce PerfCodeBench, an executable benchmark for evaluating LLMs on high-performance code optimization. The tasks require system-level implementation choices, hardware-aware optimization, and careful handling of performance bottlenecks. Each task includes executable correctness checks, a baseline implementation, and a reference optimized solution. This allows us to evaluate both correctness and runtime-oriented efficiency. Our evaluation on a broad set of state-of-the-art LLMs shows a clear gap between model-generated code and expert-optimized implementations. The gap is especially large on tasks involving parallelism and GPU operations. Current models also show weaknesses in cross-language robustness and in consistently reaching expert-level efficiency. These results suggest that performance-aware evaluation are still needed. LLMs should move beyond generating merely correct code toward producing efficient systems software. We submit the benchmark data, evaluation infrastructure, and complete logs of all LLMs-generated code at https://anonymous.4open.science/r/perfcodebench-7CDE.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

Rethinking Molecular OOD Generalization via Target-Aware Source Selection

Robust prediction of molecular properties under extreme out-of-distribution (OOD) scenarios is a pivotal bottleneck in AI-driven drug discovery. Current scaffold-splitting protocols fail to obstruct microscopic semantic overlap, predisposing models to shortcut learning and overestimating their true extrapolation capability; meanwhile, conventional domain adaptation paradigms suffer under extreme structural shifts, as blindly aligning heterogeneous source libraries injects topological noise and triggers negative transfer. To address these two challenges, scaffold-cluster out-of-distribution performance evaluation benchmark (SCOPE-BENCH), a benchmark built on cluster-level partitioning in an explicit physicochemical descriptor space, is proposed alongside policy optimization for multi-source adaptation (POMA), a framework that formulates knowledge transfer as a retrieve-compose-adapt pipeline: labeled source scaffolds structurally close to the unlabeled target are first identified as proxy targets; a reinforcement learning policy then adaptively selects the optimal source subset from an exponentially large candidate pool; and dual-scale domain adaptation is finally performed at macroscopic topological and microscopic pharmacophore scales. Evaluations show that prediction errors of state-of-the-art 3D molecular models surge by up to 8.0x on SCOPE-BENCH with a mean of 5.9x, while POMA achieves up to an 11.2% reduction in mean absolute error with an average relative improvement of 6.2% across diverse backbone architectures. Code is available at https://anonymous.4open.science/r/Molecular-OOD-Code-73F6.

0 citations0 reviewsNo code linkedOpen access
preprint2026arXiv

When Molecular Similarity Works: Property Cliffs Reveal Hidden Errors

Accurate prediction of molecular properties underpins drug discovery and material design, yet even state-of-the-art models remain vulnerable to localized failure modes that aggregate metrics cannot detect. The places where molecular similarity should be most helpful are also places where standard evaluation can be most misleading. Property cliffs expose this gap: structurally similar molecules can still differ sharply in target property, so models with competitive overall performance may fail in high-risk local neighborhoods. To expose and mitigate this failure mode, CliffSplit, a cliff-aware evaluation protocol that constructs locally supported, cliff-exposed test cases, and CliffLoss, a model-agnostic train-only mitigation mechanism for cliff-sensitive errors, are introduced. Experiments on three QM9 targets and three MoleculeNet tasks across five backbones show that CliffSplit reveals at least 15% higher error in cliff-heavy QM9 regions, while CliffLoss reduces the cliff-to-smooth error gap by up to 30% on Lipophilicity and improves overall MAE by 9.7%. Together, these results turn molecular similarity failure from a descriptive anomaly into a benchmarked evaluation problem for molecular machine learning. The code is available at https://anonymous.4open.science/r/Cliff_Loss.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

CLNode: Curriculum Learning for Node Classification

Node classification is a fundamental graph-based task that aims to predict the classes of unlabeled nodes, for which Graph Neural Networks (GNNs) are the state-of-the-art methods. Current GNNs assume that nodes in the training set contribute equally during training. However, the quality of training nodes varies greatly, and the performance of GNNs could be harmed by two types of low-quality training nodes: (1) inter-class nodes situated near class boundaries that lack the typical characteristics of their corresponding classes. Because GNNs are data-driven approaches, training on these nodes could degrade the accuracy. (2) mislabeled nodes. In real-world graphs, nodes are often mislabeled, which can significantly degrade the robustness of GNNs. To mitigate the detrimental effect of the low-quality training nodes, we present CLNode, which employs a selective training strategy to train GNN based on the quality of nodes. Specifically, we first design a multi-perspective difficulty measurer to accurately measure the quality of training nodes. Then, based on the measured qualities, we employ a training scheduler that selects appropriate training nodes to train GNN in each epoch. To evaluate the effectiveness of CLNode, we conduct extensive experiments by incorporating it in six representative backbone GNNs. Experimental results on real-world networks demonstrate that CLNode is a general framework that can be combined with various GNNs to improve their accuracy and robustness.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Comprehensive Graph Gradual Pruning for Sparse Training in Graph Neural Networks

Graph Neural Networks (GNNs) tend to suffer from high computation costs due to the exponentially increasing scale of graph data and the number of model parameters, which restricts their utility in practical applications. To this end, some recent works focus on sparsifying GNNs with the lottery ticket hypothesis (LTH) to reduce inference costs while maintaining performance levels. However, the LTH-based methods suffer from two major drawbacks: 1) they require exhaustive and iterative training of dense models, resulting in an extremely large training computation cost, and 2) they only trim graph structures and model parameters but ignore the node feature dimension, where significant redundancy exists. To overcome the above limitations, we propose a comprehensive graph gradual pruning framework termed CGP. This is achieved by designing a during-training graph pruning paradigm to dynamically prune GNNs within one training process. Unlike LTH-based methods, the proposed CGP approach requires no re-training, which significantly reduces the computation costs. Furthermore, we design a co-sparsifying strategy to comprehensively trim all three core elements of GNNs: graph structures, node features, and model parameters. Meanwhile, aiming at refining the pruning operation, we introduce a regrowth process into our CGP framework, in order to re-establish the pruned but important connections. The proposed CGP is evaluated by using a node classification task across 6 GNN architectures, including shallow models (GCN and GAT), shallow-but-deep-propagation models (SGC and APPNP), and deep models (GCNII and ResGCN), on a total of 14 real-world graph datasets, including large-scale graph datasets from the challenging Open Graph Benchmark. Experiments reveal that our proposed strategy greatly improves both training and inference efficiency while matching or even exceeding the accuracy of existing methods.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

EPPAC: Entity Pre-typing Relation Classification with Prompt AnswerCentralizing

Relation classification (RC) aims to predict the relationship between a pair of subject and object in a given context. Recently, prompt tuning approaches have achieved high performance in RC. However, existing prompt tuning approaches have the following issues: (1) numerous categories decrease RC performance; (2) manually designed prompts require intensive labor. To address these issues, a novel paradigm, Entity Pre-typing Relation Classification with Prompt Answer Centralizing(EPPAC) is proposed in this paper. The entity pre-tying in EPPAC is presented to address the first issue using a double-level framework that pre-types entities before RC and prompt answer centralizing is proposed to address the second issue. Extensive experiments show that our proposed EPPAC outperformed state-of-the-art approaches on TACRED and TACREV by 14.4% and 11.1%, respectively. The code is provided in the Supplementary Materials.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Graph-level Neural Networks: Current Progress and Future Directions

Graph-structured data consisting of objects (i.e., nodes) and relationships among objects (i.e., edges) are ubiquitous. Graph-level learning is a matter of studying a collection of graphs instead of a single graph. Traditional graph-level learning methods used to be the mainstream. However, with the increasing scale and complexity of graphs, Graph-level Neural Networks (GLNNs, deep learning-based graph-level learning methods) have been attractive due to their superiority in modeling high-dimensional data. Thus, a survey on GLNNs is necessary. To frame this survey, we propose a systematic taxonomy covering GLNNs upon deep neural networks, graph neural networks, and graph pooling. The representative and state-of-the-art models in each category are focused on this survey. We also investigate the reproducibility, benchmarks, and new graph datasets of GLNNs. Finally, we conclude future directions to further push forward GLNNs. The repository of this survey is available at https://github.com/GeZhangMQ/Awesome-Graph-level-Neural-Networks.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Self-biased SAW Magnetic Field Sensors Based on Angle Dependent Magneto-acoustic Coupling

Surface-acoustic-wave (SAW) based devices have emerged as a promising technology in magnetic field sensing by integrating a magnetostrictive layer with the giant ΔE/ΔG effect. However, almost all SAW magnetic field sensors require a bias field to obtain high sensitivity. In addition, the true nature of magneto-acoustic coupling still presents a major challenge in understanding and designing of this kind of devices. In current work, a dynamic magnetoelastic model for the ΔE/ΔG effect is established in consideration of the important role of the dipole-dipole interaction. The model is also implemented into a FEM software to calculate the resonance frequency responses of multiple fabricated sensors with different ψ angles between of the acoustic wave vector and the induced uniaxial magnetic anisotropy. The measured results are in excellent agreement with the simulated ones. A strong resonance frequency sensitivity (RFS) of 630.4 kHz/Oe was achieved at zero bias field for the device with optimized ψ angle. Furthermore, the RFS measurements along different directions verify its vector-sensing capability.

0 citations0 reviewsNo code linkedOpen access
preprint2021arXiv

A Comprehensive Survey on Community Detection with Deep Learning

A community reveals the features and connections of its members that are different from those in other communities in a network. Detecting communities is of great significance in network analysis. Despite the classical spectral clustering and statistical inference methods, we notice a significant development of deep learning techniques for community detection in recent years with their advantages in handling high dimensional network data. Hence, a comprehensive overview of community detection's latest progress through deep learning is timely to academics and practitioners. This survey devises and proposes a new taxonomy covering different state-of-the-art methods, including deep learning-based models upon deep neural networks, deep nonnegative matrix factorization and deep sparse filtering. The main category, i.e., deep neural networks, is further divided into convolutional networks, graph attention networks, generative adversarial networks and autoencoders. The survey also summarizes the popular benchmark data sets, evaluation metrics, and open-source implementations to address experimentation settings. We then discuss the practical applications of community detection in various domains and point to implementation scenarios. Finally, we outline future directions by suggesting challenging topics in this fast-growing deep learning field.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Learning Pregrasp Manipulation of Objects from Ungraspable Poses

In robotic grasping, objects are often occluded in ungraspable configurations such that no pregrasp pose can be found, eg large flat boxes on the table that can only be grasped from the side. Inspired by humans' bimanual manipulation, eg one hand to lift up things and the other to grasp, we address this type of problems by introducing pregrasp manipulation - push and lift actions. We propose a model-free Deep Reinforcement Learning framework to train control policies that utilize visual information and proprioceptive states of the robot to autonomously discover robust pregrasp manipulation. The robot arm learns to first push the object towards a support surface and establishes a pivot to lift up one side of the object, thus creating a clearance between the object and the table for possible grasping solutions. Furthermore, we show the effectiveness of our proposed learning framework in training robust pregrasp policies that can directly transfer from simulation to real hardware through suitable design of training procedures, state, and action space. Lastly, we evaluate the effectiveness and the generalisation ability of the learned policies in real-world experiments, and demonstrate pregrasp manipulation of objects with various size, shape, weight, and surface friction.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Opinion Maximization in Social Trust Networks

Social media sites are now becoming very important platforms for product promotion or marketing campaigns. Therefore, there is broad interest in determining ways to guide a site to react more positively to a product with a limited budget. However, the practical significance of the existing studies on this subject is limited for two reasons. First, most studies have investigated the issue in oversimplified networks in which several important network characteristics are ignored. Second, the opinions of individuals are modeled as bipartite states(e.g., support or not) in numerous studies, however, this setting is too strict for many real scenarios. In this study, we focus on social trust networks(STNs), which have the significant characteristics ignored in the previous studies. We generalized a famed continuous-valued opinion dynamics model for STNs, which is more consistent with real scenarios. We subsequently formalized two novel problems for solving the issue in STNs. Moreover, we developed two matrix-based methods for these two problems and experiments on real-world datasets to demonstrate the practical utility of our methods.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Reaching, Grasping and Re-grasping: Learning Multimode Grasping Skills

The ability to adapt to uncertainties, recover from failures, and coordinate between hand and fingers are essential sensorimotor skills for fully autonomous robotic grasping. In this paper, we aim to study a unified feedback control policy for generating the finger actions and the motion of hand to accomplish seamlessly coordinated tasks of reaching, grasping and re-grasping. We proposed a set of quantified metrics for task-orientated rewards to guide the policy exploration, and we analyzed and demonstrated the effectiveness of each reward term. To acquire a robust re-grasping motion, we deployed different initial states in training to experience failures that the robot would encounter during grasping due to inaccurate perception or disturbances. The performance of learned policy is evaluated on three different tasks: grasping a static target, grasping a dynamic target, and re-grasping. The quality of learned grasping policy was evaluated based on success rates in different scenarios and the recovery time from failures. The results indicate that the learned policy is able to achieve stable grasps of a static or moving object. Moreover, the policy can adapt to new environmental changes on the fly and execute collision-free re-grasp after a failed attempt within a short recovery time even in difficult configurations.

0 citations0 reviewsNo code linkedOpen access