Hou-biao Li

Ying Xiao, Hou-biao Li, Yu-pu Zhang

With the development of Big data technology, data analysis has become increasingly important. Traditional clustering algorithms such as K-means are highly sensitive to the initial centroid selection and perform poorly on non-convex datasets. In this paper, we address these problems by proposing a data-driven Bregman divergence parameter optimization clustering algorithm (DBGSA), which combines the Universal Gravitational Algorithm to bring similar points closer in the dataset. We construct a gravitational coefficient equation with a special property that gradually reduces the influence factor as the iteration progresses. Furthermore, we introduce the Bregman divergence generalized power mean information loss minimization to identify cluster centers and build a hyperparameter identification optimization model, which effectively solves the problems of manual adjustment and uncertainty in the improved dataset. Extensive experiments are conducted on four simulated datasets and six real datasets. The results demonstrate that DBGSA significantly improves the accuracy of various clustering algorithms by an average of 63.8\% compared to other similar approaches like enhanced clustering algorithms and improved datasets. Additionally, a three-dimensional grid search was established to compare the effects of different parameter values within threshold conditions, and it was discovered the parameter set provided by our model is optimal. This finding provides strong evidence of the high accuracy and robustness of the algorithm.

Hou-biao Li, Peng-hui He, Shao-Liang Zhang

In this paper, we study the restarted Krylov subspace method, which is typically represented by the GMRES(m) method. Our work mainly focused on the amount of change in the iterative solution of GMRES(m) at each restart. We propose an extension of the GMRES(m) method based on the idea of projection. The algorithm is named as LGMRES. In addition, LLBGMRE method is also obtained by adding backtracking restart technology to LGMRES. Theoretical analysis and numerical experiments show that LGMRES and LLBGMRES have better convergence than traditional restart GMRES(m) method.

Xiayu Liu, Zhengyi Lu, Hou-biao Li

Self-supervised pretraining on molecular graphs has emerged as a promising approach for molecular property prediction, yet most existing methods operate at a single structural granularity and treat bond information as auxiliary edge attributes rather than as an independent semantic layer. In this work, we propose MolCHG, a multi-level self-supervised pretraining framework built upon a novel Compositional Hierarchical Graph that organizes molecular structure into four types of nodes across three semantic levels. By introducing a bond graph that operates in parallel with the atom graph, our architecture elevates bond-level information to independently evolving node representations, enabling fragment nodes to aggregate atom-level and bond-level semantics on an equal footing. We design three level-specific pretraining objectives: an atom-bond cross-view contrastive task that aligns the atom-view and bond-view representations within each fragment, a fragment-level functional group prediction task to inject domain-relevant chemical knowledge, and graph-level structure prediction tasks to encode global molecular topology. Experiments on nine MoleculeNet benchmarks demonstrate that MolCHG achieves the best performance on seven datasets across both classification and regression tasks, remaining competitive with the strongest baselines on the rest. Ablation studies further confirm that the multi-level supervision signals are complementary and that each component contributes to the overall performance.

Yu-hao Wu, Hou-biao Li

Although traditional symbolic reasoning methods are highly interpretable, their application in knowledge graph link prediction is limited due to their low computational efficiency. In this paper, we propose a new neural symbolic reasoning method: RNNCTPs, which improves computational efficiency by re-filtering the knowledge selection of Conditional Theorem Provers (CTPs), and is less sensitive to the embedding size parameter. RNNCTPs are divided into relation selectors and predictors. The relation selectors are trained efficiently and interpretably, so that the whole model can dynamically generate knowledge for the inference of the predictor. In all four datasets, the method shows competitive performance against traditional methods on the link prediction task, and can have higher applicability to the selection of datasets relative to CTPs.

Yu-hao Wu, Hou-biao Li

Although traditional symbolic reasoning methods are highly interpretable, their application in knowledge graphs link prediction has been limited due to their computational inefficiency. A new RNNNTP method is proposed in this paper, using a generalized EM-based approach to continuously improve the computational efficiency of Neural Theorem Provers(NTPs). The RNNNTP is divided into relation generator and predictor. The relation generator is trained effectively and interpretably, so that the whole model can be carried out according to the development of the training, and the computational efficiency is also greatly improved. In all four data-sets, this method shows competitive performance on the link prediction task relative to traditional methods as well as one of the current strong competitive methods.

Xiayu Liu, Zhengyi Lu, Yunhong Liao et al.

Accurate molecular property prediction requires integrating complementary information from molecular structure and chemical semantics. In this work, we propose LGM-CL, a local-global multimodal contrastive learning framework that jointly models molecular graphs and textual representations derived from SMILES and chemistry-aware augmented texts. Local functional group information and global molecular topology are captured using AttentiveFP and Graph Transformer encoders, respectively, and aligned through self-supervised contrastive learning. In addition, chemically enriched textual descriptions are contrasted with original SMILES to incorporate physicochemical semantics in a task-agnostic manner. During fine-tuning, molecular fingerprints are further integrated via Dual Cross-attention multimodal fusion. Extensive experiments on MoleculeNet benchmarks demonstrate that LGM-CL achieves consistent and competitive performance across both classification and regression tasks, validating the effectiveness of unified local-global and multimodal representation learning.

Xiao-li Xia, Hou-biao Li

Knowledge Tracing (KT) models face a critical ``Performance-Complexity Trap'': capturing complex cognitive dynamics like learning sessions and memory decay typically requires deep hierarchical architectures, which incur prohibitive computational costs for real-time deployment. To resolve this, we propose FlatFormer, a streamlined architecture based on the novel design paradigm of ``Information Injection over Structural Stacking.'' Unlike parameter-heavy hierarchical models, FlatFormer leverages a standard flat Transformer augmented with two lightweight injection mechanisms: (i) a hybrid input encoding strategy combining learnable session identifiers with fixed sinusoidal step embeddings; and (ii) a pre-computed power-law bias integrated directly into attention logits to explicitly model the forgetting curve. Extensive experiments on four large-scale datasets (e.g., EdNet, Junyi) show that FlatFormer achieves state-of-the-art performance. For example, on the EdNet dataset, compared to the strongest hierarchical baseline (HiTSKT), its absolute AUC increased by 8.3%, while using less than 15% of parameters, and inference speed was about three times faster. These results validate that high cognitive fidelity does not necessitate architectural complexity.

XiaYu Liu, Chao Fan, Yang Liu et al.

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work, we propose a Multi-Level Fusion Graph Neural Network (MLFGNN) that integrates Graph Attention Networks and a novel Graph Transformer to jointly model local and global dependencies. In addition, we incorporate molecular fingerprints as a complementary modality and introduce a mechanism of interaction between attention to adaptively fuse information across representations. Extensive experiments on multiple benchmark datasets demonstrate that MLFGNN consistently outperforms state-of-the-art methods in both classification and regression tasks. Interpretability analysis further reveals that the model effectively captures task-relevant chemical patterns, supporting the usefulness of multi-level and multi-modal fusion in molecular representation learning.

Xu-chang Guo, Hou-biao Li

In real-world tasks, there is usually a large amount of unlabeled data and labeled data. The task of combining the two to learn is known as semi-supervised learning. Experts can use logical rules to label unlabeled data, but this operation is costly. The combination of perception and reasoning has a good effect in processing such semi-supervised tasks with domain knowledge. However, acquiring domain knowledge and the correction, reduction and generation of rules remain complex problems to be solved. Rough set theory is an important method for solving knowledge processing in information systems. In this paper, we propose a rule general abductive learning by rough set (RS-ABL). By transforming the target concept and sub-concepts of rules into information tables, rough set theory is used to solve the acquisition of domain knowledge and the correction, reduction and generation of rules at a lower cost. This framework can also generate more extensive negative rules to enhance the breadth of the knowledge base. Compared with the traditional semi-supervised learning method, RS-ABL has higher accuracy in dealing with semi-supervised tasks.

Shu-Zhen Lai, Hou-Biao Li, Zu-Tao Zhang

As we all known, the nonnegative matrix factorization (NMF) is a dimension reduction method that has been widely used in image processing, text compressing and signal processing etc. In this paper, an algorithm for nonnegative matrix approximation is proposed. This method mainly bases on the active set and the quasi-Newton type algorithm, by using the symmetric rank-one and negative curvature direction technologies to approximate the Hessian matrix. Our method improves the recent results of those methods in [Pattern Recognition, 45(2012)3557-3565; SIAM J. Sci. Comput., 33(6)(2011)3261-3281; Neural Computation, 19(10)(2007)2756-2779, etc.]. Moreover, the object function decreases faster than many other NMF methods. In addition, some numerical experiments are presented in the synthetic data, imaging processing and text clustering. By comparing with the other six nonnegative matrix approximation methods, our experiments confirm to our analysis.