Tiantian He

Tiantian He, Haicang Zhou, Yew-Soon Ong et al.

Graph attention networks (GATs) are powerful tools for analyzing graph data from various real-world scenarios. To learn representations for downstream tasks, GATs generally attend to all neighbors of the central node when aggregating the features. In this paper, we show that a large portion of the neighbors are irrelevant to the central nodes in many real-world graphs, and can be excluded from neighbor aggregation. Taking the cue, we present Selective Attention (SA) and a series of novel attention mechanisms for graph neural networks (GNNs). SA leverages diverse forms of learnable node-node dissimilarity to acquire the scope of attention for each node, from which irrelevant neighbors are excluded. We further propose Graph selective attention networks (SATs) to learn representations from the highly correlated node features identified and investigated by different SA mechanisms. Lastly, theoretical analysis on the expressive power of the proposed SATs and a comprehensive empirical study of the SATs on challenging real-world datasets against state-of-the-art GNNs are presented to demonstrate the effectiveness of SATs.

Tiantian He, Zhibin Li, Yongshun Gong et al.

Non-linear activation functions, e.g., Sigmoid, ReLU, and Tanh, have achieved great success in neural networks (NNs). Due to the complex non-linear characteristic of samples, the objective of those activation functions is to project samples from their original feature space to a linear separable feature space. This phenomenon ignites our interest in exploring whether all features need to be transformed by all non-linear functions in current typical NNs, i.e., whether there exists a part of features arriving at the linear separable feature space in the intermediate layers, that does not require further non-linear variation but an affine transformation instead. To validate the above hypothesis, we explore the problem of linear feature disentanglement for neural networks in this paper. Specifically, we devise a learnable mask module to distinguish between linear and non-linear features. Through our designed experiments we found that some features reach the linearly separable space earlier than the others and can be detached partly from the NNs. The explored method also provides a readily feasible pruning strategy which barely affects the performance of the original model. We conduct our experiments on four datasets and present promising results.

Yuanqiao Zhang, Tiantian He, Yuan Gao et al.

In this paper, we present Federated Robust Curvature Optimization (FedRCO), a novel second-order optimization framework designed to improve convergence speed and reduce communication cost in Federated Learning systems under statistical heterogeneity. Existing second-order optimization methods are often computationally expensive and numerically unstable in distributed settings. In contrast, FedRCO addresses these challenges by integrating an efficient approximate curvature optimizer with a provable stability mechanism. Specifically, FedRCO incorporates three key components: (1) a Gradient Anomaly Monitor that detects and mitigates exploding gradients in real-time, (2) a Fail-Safe Resilience protocol that resets optimization states upon numerical instability, and (3) a Curvature-Preserving Adaptive Aggregation strategy that safely integrates global knowledge without erasing the local curvature geometry. Theoretical analysis shows that FedRCO can effectively mitigate instability and prevent unbounded updates while preserving optimization efficiency. Extensive experiments show that FedRCO achieves superior robustness against diverse non-IID scenarios while achieving higher accuracy and faster convergence than both state-of-the-art first-order and second-order methods.

Tiantian He, Yihang Chen, Keyue Jiang et al.

Computer-use agents that combine GUI interaction with structured API calls via the Model Context Protocol (MCP) show promise for automating software tasks. However, existing approaches lack a principled understanding of how agents should balance these two modalities and how to enable iterative self-improvement across diverse applications. We formulate MCP-GUI interplay as a unified hybrid policy learning problem where the agent learns when each modality provides complementary advantages, and show that distillation and experience augmentation target fundamentally different failure modes - requiring application-aware mechanism selection. Built on this formulation, we propose a self-evolving framework with a fully automatic pipeline that orchestrates automatic environment generation and validation, trajectory collection, gap-driven task synthesis, and quality-filtered training - all without manual intervention. A key innovation is our experience bank, which accumulates LLM-learned rules from trajectory comparison, enabling inference-time improvement without fine-tuning. Systematic \textbf{cross-application analysis} across three desktop applications reveals that the optimal strategy depends on MCP-GUI composition: distillation achieves 77.8\% pass rate on MCP-dominant tasks (+17.8pp), while the experience bank excels on GUI-intensive tasks (+10.0pp).

Ben Cao, Tiantian He, Xue Li et al.

In this paper, we present Reed-Solomon coded single-stranded representation learning (RSRL), a novel end-to-end model for learning representations for multi-modal lossless DNA storage. In contrast to existing learning-based methods, the proposed RSRL is inspired by both error-correction codec and structural biology. Specifically, RSRL first learns the representations for the subsequent storage from the binary data transformed by the Reed-Solomon codec. Then, the representations are masked by an RS-code-informed mask to focus on correcting the burst errors occurring in the learning process. With the decoded representations with error corrections, a novel biologically stabilized loss is formulated to regularize the data representations to possess stable single-stranded structures. By incorporating these novel strategies, the proposed RSRL can learn highly durable, dense, and lossless representations for the subsequent storage tasks into DNA sequences. The proposed RSRL has been compared with a number of strong baselines in real-world tasks of multi-modal data storage. The experimental results obtained demonstrate that RSRL can store diverse types of data with much higher information density and durability but much lower error rates.

Tiantian He, An Zhao, Elinor Thompson et al.

Understanding the interactions between biomarkers among brain regions during neurodegenerative disease is essential for unravelling the mechanisms underlying disease progression. For example, pathophysiological models of Alzheimer's Disease (AD) typically describe how variables, such as regional levels of toxic proteins, interact spatiotemporally within a dynamical system driven by an underlying biological substrate, often based on brain connectivity. However, current methods grossly oversimplify the complex relationship between brain connectivity by assuming a single-modality brain connectome as the disease-spreading substrate. This leads to inaccurate predictions of pathology spread, especially during the long-term progression period. Meanhwile, other methods of learning such a graph in a purely data-driven way face the identifiability issue due to lack of proper constraint. We thus present a novel framework that uses Large Language Models (LLMs) as expert guides on the interaction of regional variables to enhance learning of disease progression from irregularly sampled longitudinal patient data. By leveraging LLMs' ability to synthesize multi-modal relationships and incorporate diverse disease-driving mechanisms, our method simultaneously optimizes 1) the construction of long-term disease trajectories from individual-level observations and 2) the biologically-constrained graph structure that captures interactions among brain regions with better identifiability. We demonstrate the new approach by estimating the pathology propagation using tau-PET imaging data from an Alzheimer's disease cohort. The new framework demonstrates superior prediction accuracy and interpretability compared to traditional approaches while revealing additional disease-driving factors beyond conventional connectivity measures.

Mengmeng Chen, Xiaohu Wu, Qiqi Liu et al.

Multi-objective optimization (MOO) exists extensively in machine learning, and aims to find a set of Pareto-optimal solutions, called the Pareto front, e.g., it is fundamental for multiple avenues of research in federated learning (FL). Pareto-Front Learning (PFL) is a powerful method implemented using Hypernetworks (PHNs) to approximate the Pareto front. This method enables the acquisition of a mapping function from a given preference vector to the solutions on the Pareto front. However, most existing PFL approaches still face two challenges: (a) sampling rays in high-dimensional spaces; (b) failing to cover the entire Pareto Front which has a convex shape. Here, we introduce a novel PFL framework, called as PHN-HVVS, which decomposes the design space into Voronoi grids and deploys a genetic algorithm (GA) for Voronoi grid partitioning within high-dimensional space. We put forward a new loss function, which effectively contributes to more extensive coverage of the resultant Pareto front and maximizes the HV Indicator. Experimental results on multiple MOO machine learning tasks demonstrate that PHN-HVVS outperforms the baselines significantly in generating Pareto front. Also, we illustrate that PHN-HVVS advances the methodologies of several recent problems in the FL field. The code is available at https://github.com/buptcmm/phnhvvs}{https://github.com/buptcmm/phnhvvs.

Sihan Zhou, Tiantian He, Yifan Lu et al.

Non-stationarity arises from concurrent policy updates and leads to persistent environmental fluctuations. Existing approaches like Centralized Training with Decentralized Execution (CTDE) and sequential update schemes mitigate this issue. However, since the perception of the policies of other agents remains dependent on sampling environmental interaction data, the agent essentially operates in a passive perception state. This inevitably triggers equilibrium oscillations and significantly slows the convergence speed of the system. To address this issue, we propose Gradient Realignment via Active Shared Perception (GRASP), a novel framework that defines generalized Bellman equilibrium as a stable objective for policy evolution. The core mechanism of GRASP involves utilizing the independent gradients of agents to derive a defined consensus gradient, enabling agents to actively perceive policy updates and optimize team collaboration. Theoretically, we leverage the Kakutani Fixed-Point Theorem to prove that the consensus direction $u^*$ guarantees the existence and attainability of this equilibrium. Extensive experiments on StarCraft II Multi-Agent Challenge (SMAC) and Google Research Football (GRF) demonstrate the scalability and promising performance of the framework.

Mengmeng Chen, Xiaohu Wu, Xiaoli Tang et al.

Federated learning (FL) is a machine learning paradigm that allows multiple FL participants (FL-PTs) to collaborate on training models without sharing private data. Due to data heterogeneity, negative transfer may occur in the FL training process. This necessitates FL-PT selection based on their data complementarity. In cross-silo FL, organizations that engage in business activities are key sources of FL-PTs. The resulting FL ecosystem has two features: (i) self-interest, and (ii) competition among FL-PTs. This requires the desirable FL-PT selection strategy to simultaneously mitigate the problems of free riders and conflicts of interest among competitors. To this end, we propose an optimal FL collaboration formation strategy -- FedEgoists -- which ensures that: (1) a FL-PT can benefit from FL if and only if it benefits the FL ecosystem, and (2) a FL-PT will not contribute to its competitors or their supporters. It provides an efficient clustering solution to group FL-PTs into coalitions, ensuring that within each coalition, FL-PTs share the same interest. We theoretically prove that the FL-PT coalitions formed are optimal since no coalitions can collaborate together to improve the utility of any of their members. Extensive experiments on widely adopted benchmark datasets demonstrate the effectiveness of FedEgoists compared to nine state-of-the-art baseline methods, and its ability to establish efficient collaborative networks in cross-silos FL with FL-PTs that engage in business activities.

Zhendong Guo, Yew-Soon Ong, Tiantian He et al.

Bayesian optimization (BO) is well known to be sample-efficient for solving black-box problems. However, the BO algorithms can sometimes get stuck in suboptimal solutions even with plenty of samples. Intrinsically, such suboptimal problem of BO can attribute to the poor surrogate accuracy of the trained Gaussian process (GP), particularly that in the regions where the optimal solutions locate. Hence, we propose to build multiple GP models instead of a single GP surrogate to complement each other and thus resolving the suboptimal problem of BO. Nevertheless, according to the bias-variance tradeoff equation, the individual prediction errors can increase when increasing the diversity of models, which may lead to even worse overall surrogate accuracy. On the other hand, based on the theory of Rademacher complexity, it has been proved that exploiting the agreement of models on unlabeled information can help to reduce the complexity of the hypothesis space, and therefore achieving the required surrogate accuracy with fewer samples. Such value of model agreement has been extensively demonstrated for co-training style algorithms to boost model accuracy with a small portion of samples. Inspired by the above, we propose a novel BO algorithm labeled as co-learning BO (CLBO), which exploits both model diversity and agreement on unlabeled information to improve the overall surrogate accuracy with limited samples, and therefore achieving more efficient global optimization. Through tests on five numerical toy problems and three engineering benchmarks, the effectiveness of proposed CLBO has been well demonstrated.

Shanli Tan, Hao Cheng, Xiaohu Wu et al.

Federated learning (FL) provides a privacy-preserving approach for collaborative training of machine learning models. Given the potential data heterogeneity, it is crucial to select appropriate collaborators for each FL participant (FL-PT) based on data complementarity. Recent studies have addressed this challenge. Similarly, it is imperative to consider the inter-individual relationships among FL-PTs where some FL-PTs engage in competition. Although FL literature has acknowledged the significance of this scenario, practical methods for establishing FL ecosystems remain largely unexplored. In this paper, we extend a principle from the balance theory, namely ``the friend of my enemy is my enemy'', to ensure the absence of conflicting interests within an FL ecosystem. The extended principle and the resulting problem are formulated via graph theory and integer linear programming. A polynomial-time algorithm is proposed to determine the collaborators of each FL-PT. The solution guarantees high scalability, allowing even competing FL-PTs to smoothly join the ecosystem without conflict of interest. The proposed framework jointly considers competition and data heterogeneity. Extensive experiments on real-world and synthetic data demonstrate its efficacy compared to five alternative approaches, and its ability to establish efficient collaboration networks among FL-PTs.

Junxiao Yang, Jinzhe Tu, Haoran Liu et al. · tsinghua

Recent advances in Large Reasoning Models (LRMs) have shown impressive capabilities in mathematical and logical reasoning. However, current LRMs rarely admit ignorance or respond with "I don't know". Instead, they often produce incorrect answers while showing undue confidence, raising concerns about their factual reliability. In this work, we identify two pathological reasoning patterns characterized by overthinking that contribute to the overconfident and incorrect answers: last-minute guessing and second-thought spiraling. To address these issues, we propose BARREL-a novel framework that promotes concise and boundary-aware factual reasoning. Our experiments show that BARREL-training increases the reliability of DeepSeek-R1-Distill-Llama-8B from 39.33% to 61.48%, while still achieving accuracy comparable to models finetuned on reasoning data generated by R1. These results demonstrate that our pilot study is inspiring to build more reliable and factual System 2 LRMs.

Hongxu Wang, Zhu Sun, Yingpeng Du et al.

Recommender systems (RSs) play a crucial role in shaping our digital interactions, influencing how we access and engage with information across various domains. Traditional research has predominantly centered on maximizing recommendation accuracy, often leading to unintended side effects such as echo chambers and constrained user experiences. Drawing inspiration from autonomous driving, we introduce a novel framework that categorizes RS autonomy into five distinct levels, ranging from basic rule-based accuracy-driven systems to behavior-aware, uncertain multi-objective RSs - where users may have varying needs, such as accuracy, diversity, and fairness. In response, we propose an approach that dynamically identifies and optimizes multiple objectives based on individual user preferences, fostering more ethical and intelligent user-centric recommendations. To navigate the uncertainty inherent in multi-objective RSs, we develop a Bayesian optimization (BO) framework that captures personalized trade-offs between different objectives while accounting for their uncertain interdependencies. Furthermore, we introduce an orthogonal meta-learning paradigm to enhance BO efficiency and effectiveness by leveraging shared knowledge across similar tasks and mitigating conflicts among objectives through the discovery of orthogonal information. Finally, extensive empirical evaluations demonstrate the effectiveness of our method in optimizing uncertain multi-objectives for individual users, paving the way for more adaptive and user-focused RSs.

Jiayu Huang, Xiaohu Wu, Tiantian He et al.

Large Language Models (LLMs) are pivotal in natural language processing. The impracticality of full fine-tuning has prompted Parameter-Efficient Fine-Tuning (PEFT) methods like Low-Rank Adaptation (LoRA), optimizing low-rank matrices A and B. In distributed scenarios where privacy constraints necessitate Federated Learning (FL), however, the integration of LoRA is often unstable. Specifically, we identify that aggregating updates from multiple clients introduces statistical variance that scales with the client count, causing gradient collapse when using high-rank adapters. Existing scaling factor candidates, such as the one used by Rank-Stabilized LoRA, ignore the interaction caused by the aggregation process. To bridge this gap, this paper introduces Stabilized Federated LoRA (SFed-LoRA), a framework that theoretically characterizes the interaction between adapter rank and federated aggregation. We derive an optimal scaling factor designed to effectively mitigate the aggregation error accumulating across N clients. By correcting the scaling mismatch inherent in previous approaches, SFed-LoRA restores the efficacy of high-rank adaptation without altering the original model architecture or increasing inference latency. Extensive experiments in diverse tasks, model architectures, and heterogeneous data distributions are conducted to validate our results. We demonstrate that SFed-LoRA prevents high-rank collapse, and achieves significantly improved stability and faster convergence compared with state-of-the-art baselines for high-rank adaptation.

Zhangfan Yang, Junkai Ji, Shan He et al.

Molecular docking is a crucial step in drug development, which enables the virtual screening of compound libraries to identify potential ligands that target proteins of interest. However, the computational complexity of traditional docking models increases as the size of the compound library increases. Recently, deep learning algorithms can provide data-driven research and development models to increase the speed of the docking process. Unfortunately, few models can achieve superior screening performance compared to that of traditional models. Therefore, a novel deep learning-based docking approach named Dockformer is introduced in this study. Dockformer leverages multimodal information to capture the geometric topology and structural knowledge of molecules and can directly generate binding conformations with the corresponding confidence measures in an end-to-end manner. The experimental results show that Dockformer achieves success rates of 90.53% and 82.71% on the PDBbind core set and PoseBusters benchmarks, respectively, and more than a 100-fold increase in the inference process speed, outperforming almost all state-of-the-art docking methods. In addition, the ability of Dockformer to identify the main protease inhibitors of coronaviruses is demonstrated in a real-world virtual screening scenario. Considering its high docking accuracy and screening efficiency, Dockformer can be regarded as a powerful and robust tool in the field of drug design.

Tiantian He, Keyue Jiang, An Zhao et al.

The long-term progression of neurodegenerative diseases is commonly conceptualized as a spatiotemporal diffusion process that consists of a graph diffusion process across the structural brain connectome and a localized reaction process within brain regions. However, modeling this progression remains challenging due to 1) the scarcity of longitudinal data obtained through irregular and infrequent subject visits and 2) the complex interplay of pathological mechanisms across brain regions and disease stages, where traditional models assume fixed mechanisms throughout disease progression. To address these limitations, we propose a novel stage-aware Mixture of Experts (MoE) framework that explicitly models how different contributing mechanisms dominate at different disease stages through time-dependent expert weighting.Data-wise, we utilize an iterative dual optimization method to properly estimate the temporal position of individual observations, constructing a co hort-level progression trajectory from irregular snapshots. Model-wise, we enhance the spatial component with an inhomogeneous graph neural diffusion model (IGND) that allows diffusivity to vary based on node states and time, providing more flexible representations of brain networks. We also introduce a localized neural reaction module to capture complex dynamics beyond standard processes.The resulting IGND-MoE model dynamically integrates these components across temporal states, offering a principled way to understand how stage-specific pathological mechanisms contribute to progression. The stage-wise weights yield novel clinical insights that align with literature, suggesting that graph-related processes are more influential at early stages, while other unknown physical processes become dominant later on.

Haicang Zhou, Weiming Huang, Yile Chen et al.

Road network representation learning aims to learn compressed and effective vectorized representations for road segments that are applicable to numerous tasks. In this paper, we identify the limitations of existing methods, particularly their overemphasis on the distance effect as outlined in the First Law of Geography. In response, we propose to endow road network representation with the principles of the recent Third Law of Geography. To this end, we propose a novel graph contrastive learning framework that employs geographic configuration-aware graph augmentation and spectral negative sampling, ensuring that road segments with similar geographic configurations yield similar representations, and vice versa, aligning with the principles stated in the Third Law. The framework further fuses the Third Law with the First Law through a dual contrastive learning objective to effectively balance the implications of both laws. We evaluate our framework on two real-world datasets across three downstream tasks. The results show that the integration of the Third Law significantly improves the performance of road segment representations in downstream tasks.

Tiantian He, Yew-Soon Ong, Lu Bai

In this paper, we present Conjoint Attentions (CAs), a class of novel learning-to-attend strategies for graph neural networks (GNNs). Besides considering the layer-wise node features propagated within the GNN, CAs can additionally incorporate various structural interventions, such as node cluster embedding, and higher-order structural correlations that can be learned outside of GNN, when computing attention scores. The node features that are regarded as significant by the conjoint criteria are therefore more likely to be propagated in the GNN. Given the novel Conjoint Attention strategies, we then propose Graph conjoint attention networks (CATs) that can learn representations embedded with significant latent features deemed by the Conjoint Attentions. Besides, we theoretically validate the discriminative capacity of CATs. CATs utilizing the proposed Conjoint Attention strategies have been extensively tested in well-established benchmarking datasets and comprehensively compared with state-of-the-art baselines. The obtained notable performance demonstrates the effectiveness of the proposed Conjoint Attentions.

Lu Bai, Yew-Soon Ong, Tiantian He et al.

Multi-label learning studies the problem where an instance is associated with a set of labels. By treating single-label learning problem as one task, the multi-label learning problem can be casted as solving multiple related tasks simultaneously. In this paper, we propose a novel Multi-task Gradient Descent (MGD) algorithm to solve a group of related tasks simultaneously. In the proposed algorithm, each task minimizes its individual cost function using reformative gradient descent, where the relations among the tasks are facilitated through effectively transferring model parameter values across multiple tasks. Theoretical analysis shows that the proposed algorithm is convergent with a proper transfer mechanism. Compared with the existing approaches, MGD is easy to implement, has less requirement on the training model, can achieve seamless asymmetric transformation such that negative transfer is mitigated, and can benefit from parallel computing when the number of tasks is large. The competitive experimental results on multi-label learning datasets validate the effectiveness of the proposed algorithm.

Tiantian He, Yankai Liu, Rong Xie et al.

Many different parametric models for video quality assessment have been proposed in the past few years. This paper presents a review of nine recent models which cover a wide range of methodologies and have been validated for estimating video quality due to different degradation factors. Each model is briefly described with key algorithms and relevant parametric formulas. The generalization capability of each model to estimate video quality in real-application scenarios is evaluated and compared with other models, using a dataset created with video sequences from practical applications. These video sequences cover a wide range of possible realistic encoding parameters, labeled with mean opinion scores (MOS) via subjective test. The weakness and strength of each model are remarked. Finally, future work towards a more general parametric model that could apply for a wider range of applications is discussed.