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Xiangliang Zhang

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53 papers
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53

AAAI Conference 2026 Conference Paper

Adaptive and Context-rich Generative Self-supervised Learning on Graphs

  • Yijun Tian
  • Chuxu Zhang
  • Ziyi Kou
  • Zheyuan Liu
  • Xiangliang Zhang
  • Nitesh V Chawla

Generative self-supervised learning on graphs has emerged as a popular learning paradigm and demonstrated its efficacy in handling non-Euclidean data. However, several remaining issues limit the capability of existing methods: 1) the disregard of uneven node significance in masking, 2) the underutilization of holistic graph information, 3) the ignorance of semantic knowledge in the representation space due to the exclusive use of reconstruction loss in the output space, and 4) the unstable reconstructions caused by the large volume of masked contents. In light of this, we propose ACE-GSL, an adaptive and context-rich graph self-supervised learning framework to address these issues from the perspectives of adaptivity, integrity, complementarity, and consistency. Specifically, we first develop an adaptive feature mask generator to account for the unique significance of nodes and sample informative masks (adaptivity). We then design a ranking-based structure reconstruction objective joint with feature reconstruction to capture holistic graph information and emphasize the topological proximity between neighbors (integrity). After that, we present a bootstrapping-based similarity module to encode the high-level semantic knowledge in the representation space, complementary to the low-level reconstruction in the output space (complementarity). Finally, we build a consistency assurance module to provide reconstruction objectives with extra stabilized consistency targets (consistency). Extensive experiments demonstrate that ACE-GSL achieves state-of-the-art performance over 28 methods on 20 datasets across 3 tasks.

AAAI Conference 2026 Conference Paper

Better Datasets Start from RefineLab: Automatic Optimization for High-Quality Dataset Refinement

  • Xiaonan Luo
  • Yue Huang
  • Ping He
  • Xiangliang Zhang

High‑quality Question–Answer (QA) datasets are foundational for reliable Large Language Model (LLM) evaluation, yet even expert‑crafted datasets exhibit persistent gaps in domain coverage, misaligned difficulty distributions, and factual inconsistencies. The recent surge in generative model-powered datasets has compounded these quality challenges. In this work, we introduce RefineLab, the first LLM‑driven framework that automatically refines raw QA textual data into high-quality datasets under a controllable token‑budget constraint. RefineLab takes a set of target quality attributes as refinement objectives and performs selective edits within a predefined token budget to ensure practicality and efficiency. In essence, RefineLab addresses a constrained optimization problem: improving the quality of QA samples as much as possible while respecting resource limitations. With a set of available refinement operations, RefineLab takes as input the original dataset, a specified set of target quality dimensions, and a token budget, and determines which refinement operations should be applied to each QA sample. This process is guided by an assignment module that selects optimal refinement strategies to maximize overall dataset quality while adhering to the budget constraint. Experiments demonstrate that RefineLab consistently narrows divergence from expert datasets across coverage, difficulty alignment, factual fidelity, and distractor quality. RefineLab pioneers a scalable, customizable path to reproducible dataset design, with broad implications for LLM evaluation.

AAAI Conference 2026 Conference Paper

RMO: Towards Better LLM Alignment via Reshaping Reward Margin Distributions

  • Yanchi Ru
  • Yue Huang
  • Xiangliang Zhang

Large Language Models (LLMs) have achieved remarkable success in instruction-following and dialogue tasks, yet aligning them with human preferences remains a critical challenge. Recent advances such as Direct Preference Optimization (DPO) simplify the alignment pipeline by bypassing explicit reward modeling, but they often suffer from suboptimal reward margin distributions, leading to weak supervision signals and reduced discriminative capacity. In this work, we propose Reward Margin Optimization (RMO), a framework that reshapes reward margin distributions during training to improve alignment performance. RMO comprises three components: (1) a Dual Denoising Filtering strategy that filters ambiguous and noisy preference pairs based on reward margin dynamics; (2) Batch Margin Diversification, which maximizes intra-batch margin variance to enhance learning signal diversity; and (3) Pairwise Margin Amplification, an auxiliary regularization term that encourages larger margins between preferred and dispreferred responses. Extensive experiments on multiple LLMs and datasets demonstrate that RMO consistently improves win rates over strong baselines such as DPO and SimPO, while remaining compatible with various preference-based optimization methods. Our results highlight the critical role of reward margin distribution in preference alignment and establish RMO as an effective and scalable enhancement to existing alignment techniques.

AAAI Conference 2026 Conference Paper

SPA: Achieving Consensus in LLM Alignment via Self-Priority Optimization

  • Yue Huang
  • Xiangqi Wang
  • Xiangliang Zhang

In high-stakes scenarios—such as self-harm, legal, or medical queries—LLMs must be both trustworthy and helpful. However, these goals often conflict. We propose priority alignment, a new alignment paradigm that enforces a strict “trustworthy-before-helpful” ordering: optimization of helpfulness is conditioned on first meeting trustworthy thresholds (e.g., harmlessness or honesty). To realize this, we introduce Self-Priority Alignment (SPA)—a fully unsupervised framework that generates diverse responses, self-evaluates them and refines them by the model itself, and applies dual-criterion denoising to remove inconsistency and control variance. From this, SPA constructs lexicographically ordered preference pairs and fine-tunes the model using an uncertainty-weighted alignment loss that emphasizes high-confidence, high-gap decisions. Experiments across multiple benchmarks show that SPA improves helpfulness without compromising safety, outperforming strong baselines while preserving general capabilities. Our results demonstrate that SPA provides a scalable and interpretable alignment strategy for critical LLM applications.

NeurIPS Conference 2025 Conference Paper

Adaptive Distraction: Probing LLM Contextual Robustness with Automated Tree Search

  • Yanbo Wang
  • Zixiang Xu
  • Yue Huang
  • Gao Chujie
  • Siyuan Wu
  • Jiayi Ye
  • Pin-Yu Chen
  • Xiuying Chen

Large Language Models (LLMs) often struggle to maintain their original performance when faced with semantically coherent but task-irrelevant contextual information. Although prior studies have explored this issue using fixed-template or retrieval-based distractions, such static methods show limited effectiveness against contemporary models. To address this problem, we propose a dynamic distraction generation framework based on tree search, where the generation process is guided by model behavior. Without modifying the original question or answer, the method efficiently produces challenging adaptive distractions across multiple datasets, enabling systematic stress testing of LLMs’ contextual robustness. Experiments on four benchmarks demonstrate that the generated distractions lead to an average performance drop of over 45\% for mainstream models. Further comparisons of mitigation strategies show that prompt-based optimization methods yield limited gains, whereas post-training approaches (e. g. , DPO) significantly enhance the model's contextual robustness. The results indicate that these issues do not stem from knowledge deficits in LLMs, but from a fundamental inability to maintain consistent reasoning under contextual distraction, posing a major challenge to the reliability of LLMs in real-world applications.

NeurIPS Conference 2025 Conference Paper

AdaReasoner: Adaptive Reasoning Enables More Flexible Thinking

  • Xiangqi Wang
  • Yue Huang
  • Yanbo Wang
  • Xiaonan Luo
  • Kehan Guo
  • Yujun Zhou
  • Xiangliang Zhang

LLMs often need effective configurations, like temperature and reasoning steps, to handle tasks requiring sophisticated reasoning and problem-solving, ranging from joke generation to mathematical reasoning. Existing prompting approaches usually adopt general-purpose, fixed configurations that work “well enough” across tasks but seldom achieve task-specific optimality. To address this gap, we introduce AdaReasoner, an LLM-agnostic plugin designed for any LLM to automate adaptive reasoning configurations for tasks requiring different types of thinking. AdaReasoner is trained using a reinforcement learning (RL) framework, combining a factorized action space with a targeted exploration strategy, along with a pretrained reward model to optimize the policy model for reasoning configurations with only a few-shot guide. AdaReasoner is backed by theoretical guarantees and experiments of fast convergence and a sublinear policy gap. Across six different LLMs and a variety of reasoning tasks, it consistently outperforms standard baselines, preserves out-of-distribution robustness, and yield gains on knowledge-intensive tasks through tailored prompts.

IJCAI Conference 2025 Conference Paper

Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction To Generation and Beyond

  • Kehan Guo
  • Yili Shen
  • Gisela Abigail Gonzalez-Montiel
  • Yue Huang
  • Yujun Zhou
  • Mihir Surve
  • Zhichun Guo
  • Payel Das

The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic and spectrometric data—termed Spectroscopy Machine Learning (SpectraML)—remains relatively underexplored. Modern spectroscopic techniques (MS, NMR, IR, Raman, UV-Vis) generate an ever-growing volume of high-dimensional data, creating a pressing need for automated and intelligent analysis beyond traditional expert-based workflows. In this survey, we provide a unified review of SpectraML, systematically examining state-of-the-art approaches for both forward tasks (molecule-to-spectrum prediction) and inverse tasks (spectrum-to-molecule inference). We trace the historical evolution of ML in spectroscopy—from early pattern recognition to the latest foundation models capable of advanced reasoning—and offer a taxonomy of representative neural architectures, including graph-based and transformer-based methods. Addressing key challenges such as data quality, multimodal integration, and computational scalability, we highlight emerging directions like synthetic data generation, large-scale pretraining, and few- or zero-shot learning. To foster reproducible research, we release an open-source repository containing curated datasets and code implementations. Our survey serves as a roadmap for researchers, guiding advancements at the intersection of spectroscopy and AI.

NeurIPS Conference 2025 Conference Paper

BenchmarkCards: Standardized Documentation for Large Language Model Benchmarks

  • Anna Sokol
  • Elizabeth Daly
  • Michael Hind
  • David Piorkowski
  • Xiangliang Zhang
  • Nuno Moniz
  • Nitesh Chawla

Large language models (LLMs) are powerful tools capable of handling diverse tasks. Comparing and selecting appropriate LLMs for specific tasks requires systematic evaluation methods, as models exhibit varying capabilities across different domains. However, finding suitable benchmarks is difficult given the many available options. This complexity not only increases the risk of benchmark misuse and misinterpretation but also demands substantial effort from LLM users, seeking the most suitable benchmarks for their specific needs. To address these issues, we introduce BenchmarkCards, an intuitive and validated documentation framework that standardizes critical benchmark attributes such as objectives, methodologies, data sources, and limitations. Through user studies involving benchmark creators and users, we show that BenchmarkCards can simplify benchmark selection and enhance transparency, facilitating informed decision-making in evaluating LLMs. Data & Code: github. com/SokolAnn/BenchmarkCards huggingface. co/datasets/ASokol/BenchmarkCards

NeurIPS Conference 2025 Conference Paper

ChemOrch: Empowering LLMs with Chemical Intelligence via Groundbreaking Synthetic Instructions

  • Yue Huang
  • Zhengzhe Jiang
  • Xiaonan Luo
  • Kehan Guo
  • Haomin Zhuang
  • Yujun Zhou
  • Zhengqing Yuan
  • Xiaoqi Sun

Empowering large language models (LLMs) with chemical intelligence remains a challenge due to the scarcity of high-quality, domain-specific instruction-response datasets and the misalignment of existing synthetic data generation pipelines with the inherently hierarchical and rule-governed structure of chemical information. To address this, we propose ChemOrch, a framework that synthesizes chemically grounded instruction–response pairs through a two-stage process: task-controlled instruction generation and tool-aware response construction. ChemOrch enables controllable diversity and levels of difficulty for the generated tasks and ensures response precision through tool planning & distillation, and tool-based self-repair mechanisms. The effectiveness of ChemOrch is evaluated based on: 1) the \textbf{high quality} of generated instruction data, demonstrating superior diversity and strong alignment with chemical constraints; 2) the \textbf{dynamic generation of evaluation tasks} that more effectively reveal LLM weaknesses in chemistry; and 3) the significant \textbf{improvement of LLM chemistry capabilities} when the generated instruction data are used for fine-tuning. Our work thus represents a critical step toward scalable and verifiable chemical intelligence in LLMs. The code is available at \url{https: //anonymous. 4open. science/r/ChemOrch-854A}.

NeurIPS Conference 2025 Conference Paper

DyFlow: Dynamic Workflow Framework for Agentic Reasoning

  • Yanbo Wang
  • Zixiang Xu
  • Yue Huang
  • Xiangqi Wang
  • Zirui Song
  • Lang Gao
  • Chenxi Wang
  • Robert Tang

Agent systems based on large language models (LLMs) have shown great potential in complex reasoning tasks, but building efficient and generalizable workflows remains a major challenge. Most existing approaches rely on manually designed processes, which limits their adaptability across different tasks. While a few methods attempt automated workflow generation, they are often tied to specific datasets or query types and make limited use of intermediate feedback, reducing system robustness and reasoning depth. Moreover, their operations are typically predefined and inflexible. To address these limitations, we propose DyFlow, a dynamic workflow generation framework that adaptively constructs and adjusts reasoning procedures based on task requirements and real-time intermediate feedback, thereby enhancing cross-task generalization. DyFlow consists of two core components: a designer and an executor. The designer decomposes complex problems into a sequence of sub-goals defined by high-level objectives and dynamically plans the next steps based on intermediate outputs and feedback. These plans are then carried out by the executor, which executes each operation using dynamic operators with context-aware parameterization, enabling flexible and semantically grounded reasoning. We systematically evaluate DyFlow across diverse domains, including social reasoning, biomedical tasks, mathematical problem solving, and code generation. Results demonstrate that DyFlow significantly outperforms existing baselines, achieving substantial Pass@k improvements and exhibiting robust generalization across diverse domains.

TMLR Journal 2025 Journal Article

Fair Online Influence Maximization

  • Xiangqi Wang
  • Shaokun Zhang
  • Jose Efraim Aguilar Escamilla
  • Qingyun Wu
  • Xiangliang Zhang
  • Jian Kang
  • Huazheng Wang

Fair influence maximization in networks has been actively studied to ensure equity in fields like viral marketing and public health. Existing studies often assume an offline setting, meaning that the learner identifies a set of seed nodes with known per-edge activation probabilities. In this paper, we study the problem of fair online influence maximization, i.e., without knowing the ground-truth activation probabilities. The learner in this problem aims to maximally propagate the information among demographic groups, while interactively selecting seed nodes and observing the activation feedback on the fly. We propose Fair Online Influence Maximization (FOIM) framework that can solve the online influence maximization problem under a wide range of fairness notions. Given a fairness notion, FOIM solves the problem with a combinatorial multi-armed bandit algorithm for balancing exploration-exploitation and an offline fair influence maximization oracle for seed nodes selection. FOIM enjoys sublinear regret when the fairness notion satisfies two mild conditions, i.e., monotonicity and bounded smoothness. Our analyses show that common fairness notions, including maximin fairness, diversity fairness, and welfare function, all satisfy the condition, and we prove the corresponding regret upper bounds under these notions. Extensive empirical evaluations on three real-world networks demonstrate the efficacy of our proposed framework.

NeurIPS Conference 2025 Conference Paper

TraffiDent: A Dataset for Understanding the Interplay Between Traffic Dynamics and Incidents

  • Xiaochuan Gou
  • Ziyue Li
  • Tian Lan
  • Junpeng Lin
  • Zhishuai Li
  • Bingyu Zhao
  • Chen Zhang
  • Di Wang

Long-separated research has been conducted on two highly correlated tracks: traffic and incidents. Traffic track witnesses complicating deep learning models, e. g. , to push the prediction a few percent more accurate, and the incident track only studies the incidents alone, e. g. , to infer the incident risk. We, for the first time, spatiotemporally aligned the two tracks in a large-scale region (16, 972 traffic nodes) from year 2022 to 2024: our TraffiDent dataset includes traffic, i. e. , time-series indexes on traffic flow, lane occupancy, and average vehicle speed, and incident, whose records are spatiotemporally aligned with traffic data, with seven different incident classes. Additionally, each node includes detailed physical and policy-level meta-attributes of lanes. Previous datasets typically contain only traffic or incident data in isolation, limiting research to general forecasting tasks. TraffiDent integrates both, enabling detailed analysis of traffic-incident interactions and causal relationships. To demonstrate its broad applicability, we design: (1) post-incident traffic forecasting to quantify the impact of different incidents on traffic indexes; (2) incident classification using traffic indexes to determine the incidents types for precautions measures; (3) global causal analysis among the traffic indexes, meta-attributes, and incidents to give high-level guidance of the interrelations of various factors; (4) local causal analysis within road nodes to examine how different incidents affect the road segments' relations. The dataset is available at https: //xaitraffic. github. io.

AAAI Conference 2025 Conference Paper

Unlocking the Potential of Black-box Pre-trained GNNs for Graph Few-shot Learning

  • Qiannan Zhang
  • Shichao Pei
  • Yuan Fang
  • Xiangliang Zhang

Few-shot learning has emerged as an important problem on graphs to combat label scarcity, which can be approached by current trends in pre-trained graph neural networks (GNNs) and meta-learning. Recent efforts integrate both paradigms in a white-box setting, leaving the more realistic black-box setting largely underexplored, where the parameters and gradients in the pre-trained GNNs are inaccessible. In this paper, we study the critical problem: Leveraging black-box pre-trained GNNs for graph few-shot learning. Despite its appeal, two key issues hinder the unlocking of its potential: the inherent task gap between pre-training and downstream stages, which can introduce irrelevant knowledge and undermine the generalizability of a pre-trained black-box GNN on downstream tasks; and the inaccessibility of parameters and gradients, which limits the model's adaptation to novel tasks. To effectively leverage the black-box pre-trained GNNs and improve generalization, we propose a lightweight graph meta-learner to extract relevant knowledge from a black-box pre-trained GNN, meanwhile harnessing knowledge from related tasks for rapid adaptation on novel tasks. Furthermore, we prune the graph meta-learner to enhance its generalization on novel tasks. Extensive experiments on real-world datasets for few-shot node classification validate the effectiveness of our proposed method in the black-box setting.

NeurIPS Conference 2024 Conference Paper

Beyond Single Stationary Policies: Meta-Task Players as Naturally Superior Collaborators

  • Haoming Wang
  • Zhaoming Tian
  • Yunpeng Song
  • Xiangliang Zhang
  • Zhongmin Cai

In human-AI collaborative tasks, the distribution of human behavior, influenced by mental models, is non-stationary, manifesting in various levels of initiative and different collaborative strategies. A significant challenge in human-AI collaboration is determining how to collaborate effectively with humans exhibiting non-stationary dynamics. Current collaborative agents involve initially running self-play (SP) multiple times to build a policy pool, followed by training the final adaptive policy against this pool. These agents themselves are a single policy network, which is $\textbf{insufficient for handling non-stationary human dynamics}$. We discern that despite the inherent diversity in human behaviors, the $\textbf{underlying meta-tasks within specific collaborative contexts tend to be strikingly similar}$. Accordingly, we propose $\textbf{C}$ollaborative $\textbf{B}$ayesian $\textbf{P}$olicy $\textbf{R}$euse ($\textbf{CBPR}$), a novel Bayesian-based framework that $\textbf{adaptively selects optimal collaborative policies matching the current meta-task from multiple policy networks}$ instead of just selecting actions relying on a single policy network. We provide theoretical guarantees for CBPR's rapid convergence to the optimal policy once human partners alter their policies. This framework shifts from directly modeling human behavior to identifying various meta-tasks that support human decision-making and training meta-task playing (MTP) agents tailored to enhance collaboration. Our method undergoes rigorous testing in a well-recognized collaborative cooking simulator, $\textit{Overcooked}$. Both empirical results and user studies demonstrate CBPR's superior competitiveness compared to existing baselines.

NeurIPS Conference 2024 Conference Paper

Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation

  • Kehan Guo
  • Bozhao Nan
  • Yujun Zhou
  • Taicheng Guo
  • Zhichun Guo
  • Mihir Surve
  • Zhenwen Liang
  • Nitesh V. Chawla

Large Language Models (LLMs) have shown significant problem-solving capabilities across predictive and generative tasks in chemistry. However, their proficiency in multi-step chemical reasoning remains underexplored. We introduce a new challenge: molecular structure elucidation, which involves deducing a molecule’s structure from various types of spectral data. Solving such a molecular puzzle, akin to solving crossword puzzles, poses reasoning challenges that require integrating clues from diverse sources and engaging in iterative hypothesis testing. To address this challenging problem with LLMs, we present \textbf{MolPuzzle}, a benchmark comprising 217 instances of structure elucidation, which feature over 23, 000 QA samples presented in a sequential puzzle-solving process, involving three interlinked sub-tasks: molecule understanding, spectrum interpretation, and molecule construction. Our evaluation of 12 LLMs reveals that the best-performing LLM, GPT-4o, performs significantly worse than humans, with only a small portion (1. 4\%) of its answers exactly matching the ground truth. However, it performs nearly perfectly in the first subtask of molecule understanding, achieving accuracy close to 100\%. This discrepancy highlights the potential of developing advanced LLMs with improved chemical reasoning capabilities in the other two sub-tasks. Our MolPuzzle dataset and evaluation code are available at this \href{https: //github. com/KehanGuo2/MolPuzzle}{link}.

NeurIPS Conference 2024 Conference Paper

HonestLLM: Toward an Honest and Helpful Large Language Model

  • Chujie Gao
  • Siyuan Wu
  • Yue Huang
  • Dongping Chen
  • Qihui Zhang
  • Zhengyan Fu
  • Yao Wan
  • Lichao Sun

Large Language Models (LLMs) have achieved remarkable success across various industries and applications, owing to their exceptional generative capabilities. Nevertheless, honesty and helpfulness, which ensure safe and useful real-world deployments, have been considered as the longstanding cornerstones in practice. In this paper, we first established comprehensive principles for honesty LLM and further created the HoneSet with 930 queries across six categories, which is designed to evaluate LLMs’ ability to maintain honesty. Then, we improved the honesty and helpfulness of LLMs in both training-free and fine-tuning settings. Specifically, we propose a training-free method named Curiosity-Driven Prompting, which enables LLMs to express their internal confusion and uncertainty about the given query and then optimize their responses. Moreover, we also propose a two-stage fine-tuning approach, inspired by curriculum learning, to enhance the honesty and helpfulness of LLMs. The method first teaches LLMs to distinguish between honest and dishonest, and then LLMs are trained to learn to respond more helpfully. Experimental results demonstrated that both of the two proposed methods improve the helpfulness of LLMs while making them maintain honesty. Our research has paved the way for more reliable and trustworthy LLMs in real-world applications.

IJCAI Conference 2024 Conference Paper

Large Language Model Based Multi-agents: A Survey of Progress and Challenges

  • Taicheng Guo
  • Xiuying Chen
  • Yaqi Wang
  • Ruidi Chang
  • Shichao Pei
  • Nitesh V. Chawla
  • Olaf Wiest
  • Xiangliang Zhang

Large Language Models (LLMs) have achieved remarkable success across a wide array of tasks. Due to their notable capabilities in planning and reasoning, LLMs have been utilized as autonomous agents for the automatic execution of various tasks. Recently, LLM-based agent systems have rapidly evolved from single-agent planning or decision-making to operating as multi-agent systems, enhancing their ability in complex problem-solving and world simulation. To offer an overview of this dynamic field, we present this survey to offer an in-depth discussion on the essential aspects and challenges of LLM-based multi-agent (LLM-MA) systems. Our objective is to provide readers with an in-depth understanding of these key points: the domains and settings where LLM-MA systems operate or simulate; the profiling and communication methods of these agents; and the means by which these agents develop their skills. For those interested in delving into this field, we also summarize the commonly used datasets or benchmarks. To keep researchers updated on the latest studies, we maintain an open-source GitHub repository (github. com/taichengguo/LLM_MultiAgents_Survey_Papers), dedicated to outlining the research of LLM-MA research.

AAAI Conference 2024 Conference Paper

Uncertainty-Aware Yield Prediction with Multimodal Molecular Features

  • Jiayuan Chen
  • Kehan Guo
  • Zhen Liu
  • Olexandr Isayev
  • Xiangliang Zhang

Predicting chemical reaction yields is pivotal for efficient chemical synthesis, an area that focuses on the creation of novel compounds for diverse uses. Yield prediction demands accurate representations of reactions for forecasting practical transformation rates. Yet, the uncertainty issues broadcasting in real-world situations prohibit current models to excel in this task owing to the high sensitivity of yield activities and the uncertainty in yield measurements. Existing models often utilize single-modal feature representations, such as molecular fingerprints, SMILES sequences, or molecular graphs, which is not sufficient to capture the complex interactions and dynamic behavior of molecules in reactions. In this paper, we present an advanced Uncertainty-Aware Multimodal model (UAM) to tackle these challenges. Our approach seamlessly integrates data sources from multiple modalities by encompassing sequence representations, molecular graphs, and expert-defined chemical reaction features for a comprehensive representation of reactions. Additionally, we address both the model and data-based uncertainty, refining the model's predictive capability. Extensive experiments on three datasets, including two high throughput experiment (HTE) datasets and one chemist-constructed Amide coupling reaction dataset, demonstrate that UAM outperforms the state-of-the-art methods. The code and used datasets are available at https://github.com/jychen229/Multimodal-reaction-yield-prediction.

IJCAI Conference 2023 Conference Paper

Character As Pixels: A Controllable Prompt Adversarial Attacking Framework for Black-Box Text Guided Image Generation Models

  • Ziyi Kou
  • Shichao Pei
  • Yijun Tian
  • Xiangliang Zhang

In this paper, we study a controllable prompt adversarial attacking problem for text guided image generation (Text2Image) models in the black-box scenario, where the goal is to attack specific visual subjects (e. g. , changing a brown dog to white) in a generated image by slightly, if not imperceptibly, perturbing the characters of the driven prompt (e. g. , ``brown'' to ``br0wn''). Our study is motivated by the limitations of current Text2Image attacking approaches that still rely on manual trials to create adversarial prompts. To address such limitations, we develop CharGrad, a character-level gradient based attacking framework that replaces specific characters of a prompt with pixel-level similar ones by interactively learning the perturbation direction for the prompt and updating the attacking examiner for the generated image based on a novel proxy perturbation representation for characters. We evaluate CharGrad using the texts from two public image captioning datasets. Results demonstrate that CharGrad outperforms existing text adversarial attacking approaches on attacking various subjects of generated images by black-box Text2Image models in a more effective and efficient way with less perturbation on the characters of the prompts.

AAAI Conference 2023 Conference Paper

Cross-Domain Few-Shot Graph Classification with a Reinforced Task Coordinator

  • Qiannan Zhang
  • Shichao Pei
  • Qiang Yang
  • Chuxu Zhang
  • Nitesh V. Chawla
  • Xiangliang Zhang

Cross-domain graph few-shot learning attempts to address the prevalent data scarcity issue in graph mining problems. However, the utilization of cross-domain data induces another intractable domain shift issue which severely degrades the generalization ability of cross-domain graph few-shot learning models. The combat with the domain shift issue is hindered due to the coarse utilization of source domains and the ignorance of accessible prompts. To address these challenges, in this paper, we design a novel Cross-domain Task Coordinator to leverage a small set of labeled target domain data as prompt tasks, then model the association and discover the relevance between meta-tasks from the source domain and the prompt tasks. Based on the discovered relevance, our model achieves adaptive task selection and enables the optimization of a graph learner using the selected fine-grained meta-tasks. Extensive experiments conducted on molecular property prediction benchmarks validate the effectiveness of our proposed method by comparing it with state-of-the-art baselines.

AAAI Conference 2023 Conference Paper

Generalizing Math Word Problem Solvers via Solution Diversification

  • Zhenwen Liang
  • Jipeng Zhang
  • Lei Wang
  • Yan Wang
  • Jie Shao
  • Xiangliang Zhang

Current math word problem (MWP) solvers are usually Seq2Seq models trained by the (one-problem; one-solution) pairs, each of which is made of a problem description and a solution showing reasoning flow to get the correct answer. However, one MWP problem naturally has multiple solution equations. The training of an MWP solver with (one-problem; one-solution) pairs excludes other correct solutions, and thus limits the generalizability of the MWP solver. One feasible solution to this limitation is to augment multiple solutions to a given problem. However, it is difficult to collect diverse and accurate augment solutions through human efforts. In this paper, we design a new training framework for an MWP solver by introducing a solution buffer and a solution discriminator. The buffer includes solutions generated by an MWP solver to encourage the training data diversity. The discriminator controls the quality of buffered solutions to participate in training. Our framework is flexibly applicable to a wide setting of fully, semi-weakly and weakly supervised training for all Seq2Seq MWP solvers. We conduct extensive experiments on a benchmark dataset Math23k and a new dataset named Weak12k, and show that our framework improves the performance of various MWP solvers under different settings by generating correct and diverse solutions.

IJCAI Conference 2023 Conference Paper

Graph-based Molecular Representation Learning

  • Zhichun Guo
  • Kehan Guo
  • Bozhao Nan
  • Yijun Tian
  • Roshni G. Iyer
  • Yihong Ma
  • Olaf Wiest
  • Xiangliang Zhang

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science. In particular, it encodes molecules as numerical vectors preserving the molecular structures and features, on top of which the downstream tasks (e. g. , property prediction) can be performed. Recently, MRL has achieved considerable progress, especially in methods based on deep molecular graph learning. In this survey, we systematically review these graph-based molecular representation techniques, especially the methods incorporating chemical domain knowledge. Specifically, we first introduce the features of 2D and 3D molecular graphs. Then we summarize and categorize MRL methods into three groups based on their input. Furthermore, we discuss some typical chemical applications supported by MRL. To facilitate studies in this fast-developing area, we also list the benchmarks and commonly used datasets in the paper. Finally, we share our thoughts on future research directions.

AAAI Conference 2023 Conference Paper

Learning towards Selective Data Augmentation for Dialogue Generation

  • Xiuying Chen
  • Mingzhe Li
  • Jiayi Zhang
  • Xiaoqiang Xia
  • Chen Wei
  • Jianwei Cui
  • Xin Gao
  • Xiangliang Zhang

As it is cumbersome and expensive to acquire a huge amount of data for training neural dialog models, data augmentation is proposed to effectively utilize existing training samples. However, current data augmentation techniques on the dialog generation task mostly augment all cases in the training dataset without considering the intrinsic attributes between different cases. We argue that not all cases are beneficial for augmentation task, and the cases suitable for augmentation should obey the following two attributes: (1) low-quality (the dialog model cannot generate a high-quality response for the case), (2) representative (the case should represent the property of the whole dataset). Herein, we explore this idea by proposing a Selective Data Augmentation framework (SDA) for the response generation task. SDA employs a dual adversarial network to select the lowest quality and most representative data points for augmentation in one stage. Extensive experiments conducted on two publicly available datasets, i.e., DailyDialog and OpenSubtitles, show that our framework can improve the response generation performance with respect to various metrics

AAAI Conference 2023 Conference Paper

Poisoning with Cerberus: Stealthy and Colluded Backdoor Attack against Federated Learning

  • Xiaoting Lyu
  • Yufei Han
  • Wei Wang
  • Jingkai Liu
  • Bin Wang
  • Jiqiang Liu
  • Xiangliang Zhang

Are Federated Learning (FL) systems free from backdoor poisoning with the arsenal of various defense strategies deployed? This is an intriguing problem with significant practical implications regarding the utility of FL services. Despite the recent flourish of poisoning-resilient FL methods, our study shows that carefully tuning the collusion between malicious participants can minimize the trigger-induced bias of the poisoned local model from the poison-free one, which plays the key role in delivering stealthy backdoor attacks and circumventing a wide spectrum of state-of-the-art defense methods in FL. In our work, we instantiate the attack strategy by proposing a distributed backdoor attack method, namely Cerberus Poisoning (CerP). It jointly tunes the backdoor trigger and controls the poisoned model changes on each malicious participant to achieve a stealthy yet successful backdoor attack against a wide spectrum of defensive mechanisms of federated learning techniques. Our extensive study on 3 large-scale benchmark datasets and 13 mainstream defensive mechanisms confirms that Cerberus Poisoning raises a significantly severe threat to the integrity and security of federated learning practices, regardless of the flourish of robust Federated Learning methods.

AAAI Conference 2023 Conference Paper

Towards Efficient and Domain-Agnostic Evasion Attack with High-Dimensional Categorical Inputs

  • Hongyan Bao
  • Yufei Han
  • Yujun Zhou
  • Xin Gao
  • Xiangliang Zhang

Our work targets at searching feasible adversarial perturbation to attack a classifier with high-dimensional categorical inputs in a domain-agnostic setting. This is intrinsically a NP-hard knapsack problem where the exploration space becomes explosively larger as the feature dimension increases. Without the help of domain knowledge, solving this problem via heuristic method, such as Branch-and-Bound, suffers from exponential complexity, yet can bring arbitrarily bad attack results. We address the challenge via the lens of multi-armed bandit based combinatorial search. Our proposed method, namely FEAT, treats modifying each categorical feature as pulling an arm in multi-armed bandit programming. Our objective is to achieve highly efficient and effective attack using an Orthogonal Matching Pursuit (OMP)-enhanced Upper Confidence Bound (UCB) exploration strategy. Our theoretical analysis bounding the regret gap of FEAT guarantees its practical attack performance. In empirical analysis, we compare FEAT with other state-of-the-art domain-agnostic attack methods over various real-world categorical data sets of different applications. Substantial experimental observations confirm the expected efficiency and attack effectiveness of FEAT applied in different application scenarios. Our work further hints the applicability of FEAT for assessing the adversarial vulnerability of classification systems with high-dimensional categorical inputs.

NeurIPS Conference 2023 Conference Paper

What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks

  • Taicheng Guo
  • Kehan Guo
  • Bozhao Nan
  • Zhenwen Liang
  • Zhichun Guo
  • Nitesh Chawla
  • Olaf Wiest
  • Xiangliang Zhang

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper, rather than pursuing state-of-the-art performance, we aim to evaluate capabilities of LLMs in a wide range of tasks across the chemistry domain. We identify three key chemistry-related capabilities including understanding, reasoning and explaining to explore in LLMs and establish a benchmark containing eight chemistry tasks. Our analysis draws on widely recognized datasets facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Five LLMs (GPT-4, GPT-3. 5, Davinci-003, Llama and Galactica) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. Our investigation found that GPT-4 outperformed other models and LLMs exhibit different competitive levels in eight chemistry tasks. In addition to the key findings from the comprehensive benchmark analysis, our work provides insights into the limitation of current LLMs and the impact of in-context learning settings on LLMs’ performance across various chemistry tasks. The code and datasets used in this study are available at https: //github. com/ChemFoundationModels/ChemLLMBench.

IJCAI Conference 2022 Conference Paper

Few-Shot Learning on Graphs

  • Chuxu Zhang
  • Kaize Ding
  • Jundong Li
  • Xiangliang Zhang
  • Yanfang Ye
  • Nitesh V. Chawla
  • Huan Liu

Graph representation learning has attracted tremendous attention due to its remarkable performance in many real-world applications. However, prevailing supervised graph representation learning models for specific tasks often suffer from label sparsity issue as data labeling is always time and resource consuming. In light of this, few-shot learning on graphs (FSLG), which combines the strengths of graph representation learning and few-shot learning together, has been proposed to tackle the performance degradation in face of limited annotated data challenge. There have been many studies working on FSLG recently. In this paper, we comprehensively survey these work in the form of a series of methods and applications. Specifically, we first introduce FSLG challenges and bases, then categorize and summarize existing work of FSLG in terms of three major graph mining tasks at different granularity levels, i. e. , node, edge, and graph. Finally, we share our thoughts on some future research directions of FSLG. The authors of this survey have contributed significantly to the AI literature on FSLG over the last few years.

AAAI Conference 2022 Conference Paper

GNN-Retro: Retrosynthetic Planning with Graph Neural Networks

  • Peng Han
  • Peilin Zhao
  • Chan Lu
  • Junzhou Huang
  • Jiaxiang Wu
  • Shuo Shang
  • Bin Yao
  • Xiangliang Zhang

Retrosynthetic planning plays an important role in the field of organic chemistry, which could generate a synthetic route for the target product. The synthetic route is a series of reactions which are started from the available molecules. The most challenging problem in the generation of the synthetic route is the large search space of the candidate reactions. Estimating the cost of candidate reactions has been proved effectively to prune the search space, which could achieve a higher accuracy with the same search iteration. And the estimation of one reaction is comprised of the estimations of all its reactants. So, how to estimate the cost of these reactants will directly influence the quality of results. To get a better performance, we propose a new framework, named GNN-Retro, for retrosynthetic planning problem by combining graph neural networks (GNN) and the latest search algorithm. The structure of GNN in our framework could incorporate the information of neighboring molecules, which will improve the estimation accuracy of our framework. The experiments on the USPTO dataset show that our framework could outperform the state-of-the-art methods with a large margin under the same settings.

IJCAI Conference 2022 Conference Paper

Positive-Unlabeled Learning with Adversarial Data Augmentation for Knowledge Graph Completion

  • Zhenwei Tang
  • Shichao Pei
  • Zhao Zhang
  • Yongchun Zhu
  • Fuzhen Zhuang
  • Robert Hoehndorf
  • Xiangliang Zhang

Most real-world knowledge graphs (KG) are far from complete and comprehensive. This problem has motivated efforts in predicting the most plausible missing facts to complete a given KG, i. e. , knowledge graph completion (KGC). However, existing KGC methods suffer from two main issues, 1) the false negative issue, i. e. , the sampled negative training instances may include potential true facts; and 2) the data sparsity issue, i. e. , true facts account for only a tiny part of all possible facts. To this end, we propose positive-unlabeled learning with adversarial data augmentation (PUDA) for KGC. In particular, PUDA tailors positive-unlabeled risk estimator for the KGC task to deal with the false negative issue. Furthermore, to address the data sparsity issue, PUDA achieves a data augmentation strategy by unifying adversarial training and positive-unlabeled learning under the positive-unlabeled minimax game. Extensive experimental results on real-world benchmark datasets demonstrate the effectiveness and compatibility of our proposed method.

AAAI Conference 2022 Conference Paper

SAIL: Self-Augmented Graph Contrastive Learning

  • Lu Yu
  • Shichao Pei
  • Lizhong Ding
  • Jun Zhou
  • Longfei Li
  • Chuxu Zhang
  • Xiangliang Zhang

This paper studies learning node representations with graph neural networks (GNNs) for unsupervised scenario. Specifically, we derive a theoretical analysis and provide an empirical demonstration about the non-steady performance of GNNs over different graph datasets, when the supervision signals are not appropriately defined. The performance of GNNs depends on both the node feature smoothness and the locality of graph structure. To smooth the discrepancy of node proximity measured by graph topology and node feature, we proposed SAIL - a novel Self-Augmented graph contrastive Learning framework, with two complementary self-distilling regularization modules, i. e. , intra- and inter-graph knowledge distillation. We demonstrate the competitive performance of SAIL on a variety of graph applications. Even with a single GNN layer, SAIL has consistently competitive or even better performance on various benchmark datasets, comparing with state-of-the-art baselines.

NeurIPS Conference 2022 Conference Paper

Towards Improving Faithfulness in Abstractive Summarization

  • Xiuying Chen
  • Mingzhe Li
  • Xin Gao
  • Xiangliang Zhang

Despite the success achieved in neural abstractive summarization based on pre-trained language models, one unresolved issue is that the generated summaries are not always faithful to the input document. There are two possible causes of the unfaithfulness problem: (1) the summarization model fails to understand or capture the gist of the input text, and (2) the model over-relies on the language model to generate fluent but inadequate words. In this work, we propose a Faithfulness Enhanced Summarization model (FES), which is designed for addressing these two problems and improving faithfulness in abstractive summarization. For the first problem, we propose to use question-answering (QA) to examine whether the encoder fully grasps the input document and can answer the questions on the key information in the input. The QA attention on the proper input words can also be used to stipulate how the decoder should attend to the source. For the second problem, we introduce a max-margin loss defined on the difference between the language and the summarization model, aiming to prevent the overconfidence of the language model. Extensive experiments on two benchmark summarization datasets, CNN/DM and XSum, demonstrate that our model significantly outperforms strong baselines. The evaluation of factual consistency also shows that our model generates more faithful summaries than baselines.

AAAI Conference 2021 Conference Paper

Characterizing the Evasion Attackability of Multi-label Classifiers

  • Zhuo Yang
  • Yufei Han
  • Xiangliang Zhang

Evasion attack in multi-label learning systems is an interesting, widely witnessed, yet rarely explored research topic. Characterizing the crucial factors determining the attackability of the multi-label adversarial threat is the key to interpret the origin of the adversarial vulnerability and to understand how to mitigate it. Our study is inspired by the theory of adversarial risk bound. We associate the attackability of a targeted multi-label classifier with the regularity of the classifier and the training data distribution. Beyond the theoretical attackability analysis, we further propose an efficient empirical attackability estimator via greedy label space exploration. It provides provably computational efficiency and approximation accuracy. Substantial experimental results on real-world datasets validate the unveiled attackability factors and the effectiveness of the proposed empirical attackability indicator.

AAAI Conference 2021 Conference Paper

Does Head Label Help for Long-Tailed Multi-Label Text Classification

  • Lin Xiao
  • Xiangliang Zhang
  • Liping Jing
  • Chi Huang
  • Mingyang Song

Multi-label text classification (MLTC) aims to annotate documents with the most relevant labels from a number of candidate labels. In real applications, the distribution of label frequency often exhibits a long tail, i. e. , a few labels are associated with a large number of documents (a. k. a. head labels), while a large fraction of labels are associated with a small number of documents (a. k. a. tail labels). To address the challenge of insufficient training data on tail label classification, we propose a Head-to-Tail Network (HTTN) to transfer the meta-knowledge from the data-rich head labels to data-poor tail labels. The meta-knowledge is the mapping from fewshot network parameters to many-shot network parameters, which aims to promote the generalizability of tail classifiers. Extensive experimental results on three benchmark datasets demonstrate that HTTN consistently outperforms the stateof-the-art methods. The code and hyper-parameter settings are released for reproducibility1.

JBHI Journal 2021 Journal Article

FENet: A Frequency Extraction Network for Obstructive Sleep Apnea Detection

  • Guanhua Ye
  • Hongzhi Yin
  • Tong Chen
  • Hongxu Chen
  • Lizhen Cui
  • Xiangliang Zhang

Obstructive Sleep Apnea (OSA) is a highly prevalent but inconspicuous disease that seriously jeopardizes the health of human beings. Polysomnography (PSG), the gold standard of detecting OSA, requires multiple specialized sensors for signal collection, hence patients have to physically visit hospitals and bear the costly treatment for a single detection. Recently, many single-sensor alternatives have been proposed to improve the cost efficiency and convenience. Among these methods, solutions based on RR-interval (i. e. , the interval between two consecutive pulses) signals reach a satisfactory balance among comfort, portability and detection accuracy. In this paper, we advance RR-interval based OSA detection by considering its real-world practicality from energy perspectives. As photoplethysmogram (PPG) pulse sensors are commonly equipped on smart wrist-worn wearable devices (e. g. , smart watches and wristbands), the energy efficiency of the detection model is crucial to fully support an overnight observation on patients. This creates challenges as the PPG sensors are unable to keep collecting continuous signals due to the limited battery capacity on smart wrist-worn devices. Therefore, we propose a novel Frequency Extraction Network (FENet), which can extract features from different frequency bands of the input RR-interval signals and generate continuous detection results with downsampled, discontinuous RR-interval signals. With the help of the one-to-multiple structure, FENet requires only one-third of the operation time of the PPG sensor, thus sharply cutting down the energy consumption and enabling overnight diagnosis. Experimental results on real OSA datasets reveal the state-of-the-art performance of FENet.

AAAI Conference 2021 Conference Paper

Self-Supervised Hypergraph Convolutional Networks for Session-based Recommendation

  • Xin Xia
  • Hongzhi Yin
  • Junliang Yu
  • Qinyong Wang
  • Lizhen Cui
  • Xiangliang Zhang

Session-based recommendation (SBR) focuses on next-item prediction at a certain time point. As user profiles are generally not available in this scenario, capturing the user intent lying in the item transitions plays a pivotal role. Recent graph neural networks (GNNs) based SBR methods regard the item transitions as pairwise relations, which neglect the complex high-order information among items. Hypergraph provides a natural way to capture beyond-pairwise relations, while its potential for SBR has remained unexplored. In this paper, we fill this gap by modeling sessionbased data as a hypergraph and then propose a hypergraph convolutional network to improve SBR. Moreover, to enhance hypergraph modeling, we devise another graph convolutional network which is based on the line graph of the hypergraph and then integrate self-supervised learning into the training of the networks by maximizing mutual information between the session representations learned via the two networks, serving as an auxiliary task to improve the recommendation task. Since the two types of networks both are based on hypergraph, which can be seen as two channels for hypergraph modeling, we name our model DHCN (Dual Channel Hypergraph Convolutional Networks). Extensive experiments on three benchmark datasets demonstrate the superiority of our model over the SOTA methods, and the results validate the effectiveness of hypergraph modeling and selfsupervised task. The implementation of our model is available via https: //github. com/xiaxin1998/DHCN.

IJCAI Conference 2021 Conference Paper

Solving Math Word Problems with Teacher Supervision

  • Zhenwen Liang
  • Xiangliang Zhang

Math word problems (MWPs) have been recently addressed with Seq2Seq models by `translating' math problems described in natural language to a mathematical expression, following a typical encoder-decoder structure. Although effective in solving classical math problems, these models fail when a subtle variation is applied to the word expression of a math problem, and leads to a remarkably different answer. We find the failure is because MWPs with different answers but similar math formula expression are encoded closely in the latent space. We thus designed a teacher module to make the MWP encoding vector match the correct solution and disaccord from the wrong solutions, which are manipulated from the correct solution. Experimental results on two benchmark MWPs datasets verified that our proposed solution outperforms the state-of-the-art models.

AAAI Conference 2020 Conference Paper

Multi-View Multiple Clusterings Using Deep Matrix Factorization

  • Shaowei Wei
  • Jun Wang
  • Guoxian Yu
  • Carlotta Domeniconi
  • Xiangliang Zhang

Multi-view clustering aims at integrating complementary information from multiple heterogeneous views to improve clustering results. Existing multi-view clustering solutions can only output a single clustering of the data. Due to their multiplicity, multi-view data, can have different groupings that are reasonable and interesting from different perspectives. However, how to find multiple, meaningful, and diverse clustering results from multi-view data is still a rarely studied and challenging topic in multi-view clustering and multiple clusterings. In this paper, we introduce a deep matrix factorization based solution (DMClusts) to discover multiple clusterings. DMClusts gradually factorizes multi-view data matrices into representational subspaces layer-by-layer and generates one clustering in each layer. To enforce the diversity between generated clusterings, it minimizes a new redundancy quantification term derived from the proximity between samples in these subspaces. We further introduce an iterative optimization procedure to simultaneously seek multiple clusterings with quality and diversity. Experimental results on benchmark datasets confirm that DMClusts outperforms state-of-the-art multiple clustering solutions.

IS Journal 2020 Journal Article

Personalized Geographical Influence Modeling for POI Recommendation

  • Yanan Zhang
  • Guanfeng Liu
  • An Liu
  • Yifan Zhang
  • Zhixu Li
  • Xiangliang Zhang
  • Qing Li

Point-of-interest (POI) recommendation has great significance in helping users find favorite places from a large number of candidate venues. One challenging in POI recommendation is to effectively exploit geographical information since users usually care about the physical distance to the recommended POIs. Though spatial relevance has been widely considered in recent recommendation methods, it is modeled only from the POI perspective, failing to capture user personalized preference to spatial distance. Moreover, these methods suffer from a diversity-deficiency problem since they are often based on collaborative filtering which always favors popular POIs. To overcome these problems, we propose in this article a personalized geographical influence modeling method called PGIM, which jointly learns users’ geographical preference and diversity preference for POI recommendation. Specifically, we model geographical preference from three aspects: user global tolerance, user local tolerance, and spatial distance. We also extract user diversity preference from interactions among users for diversity-promoting recommendation. Experimental results on three real-world datasets demonstrate the superiority of PGIM.

AAAI Conference 2020 Conference Paper

Robust Federated Learning via Collaborative Machine Teaching

  • Yufei Han
  • Xiangliang Zhang

For federated learning systems deployed in the wild, data flaws hosted on local agents are widely witnessed. On one hand, given a large amount (e. g. over 60%) of training data are corrupted by systematic sensor noise and environmental perturbations, the performances of federated model training can be degraded significantly. On the other hand, it is prohibitively expensive for either clients or service providers to set up manual sanitary checks to verify the quality of data instances. In our study, we echo this challenge by proposing a collaborative and privacy-preserving machine teaching method. Specifically, we use a few trusted instances provided by teachers as benign examples in the teaching process. Our collaborative teaching approach seeks jointly the optimal tuning on the distributed training set, such that the model learned from the tuned training set predicts labels of the trusted items correctly. The proposed method couples the process of teaching and learning and thus produces directly a robust prediction model despite the extremely pervasive systematic data corruption. The experimental study on real benchmark data sets demonstrates the validity of our method.

NeurIPS Conference 2020 Conference Paper

Temporal Positive-unlabeled Learning for Biomedical Hypothesis Generation via Risk Estimation

  • Uchenna Akujuobi
  • Jun Chen
  • Mohamed Elhoseiny
  • Michael Spranger
  • Xiangliang Zhang

Understanding the relationships between biomedical terms like viruses, drugs, and symptoms is essential in the fight against diseases. Many attempts have been made to introduce the use of machine learning to the scientific process of hypothesis generation (HG), which refers to the discovery of meaningful implicit connections between biomedical terms. However, most existing methods fail to truly capture the temporal dynamics of scientific term relations and also assume unobserved connections to be irrelevant (i. e. , in a positive-negative (PN) learning setting). To break these limits, we formulate this HG problem as future connectivity prediction task on a dynamic attributed graph via positive-unlabeled (PU) learning. Then, the key is to capture the temporal evolution of node pair (term pair) relations from just the positive and unlabeled data. We propose a variational inference model to estimate the positive prior, and incorporate it in the learning of node pair embeddings, which are then used for link prediction. Experiment results on real-world biomedical term relationship datasets and case study analyses on a COVID-19 dataset validate the effectiveness of the proposed model.

IJCAI Conference 2020 Conference Paper

Weakly-Supervised Multi-view Multi-instance Multi-label Learning

  • Yuying Xing
  • Guoxian Yu
  • Jun Wang
  • Carlotta Domeniconi
  • Xiangliang Zhang

Multi-view, Multi-instance, and Multi-label Learning (M3L) can model complex objects (bags), which are represented with different feature views, made of diverse instances, and annotated with discrete non-exclusive labels. Existing M3L approaches assume a complete correspondence between bags and views, and also assume a complete annotation for training. However, in practice, neither the correspondence between bags, nor the bags' annotations are complete. To tackle such a weakly-supervised M3L task, a solution called WSM3L is introduced. WSM3L adapts multimodal dictionary learning to learn a shared dictionary (representational space) across views and individual encoding vectors of bags for each view. The label similarity and feature similarity of encoded bags are jointly used to match bags across views. In addition, it replenishes the annotations of a bag based on the annotations of its neighborhood bags, and introduces a dispatch and aggregation term to dispatch bag-level annotations to instances and to reversely aggregate instance-level annotations to bags. WSM3L unifies these objectives and processes in a joint objective function to predict the instance-level and bag-level annotations in a coordinated fashion, and it further introduces an alternative solution for the objective function optimization. Extensive experimental results show the effectiveness of WSM3L on benchmark datasets.

IJCAI Conference 2019 Conference Paper

ActiveHNE: Active Heterogeneous Network Embedding

  • Xia Chen
  • Guoxian Yu
  • Jun Wang
  • Carlotta Domeniconi
  • Zhao Li
  • Xiangliang Zhang

Heterogeneous network embedding (HNE) is a challenging task due to the diverse node types and/or diverse relationships between nodes. Existing HNE methods are typically unsupervised. To maximize the profit of utilizing the rare and valuable supervised information in HNEs, we develop a novel Active Heterogeneous Network Embedding (ActiveHNE) framework, which includes two components: Discriminative Heterogeneous Network Embedding (DHNE) and Active Query in Heterogeneous Networks (AQHN). In DHNE, we introduce a novel semi-supervised heterogeneous network embedding method based on graph convolutional neural network. In AQHN, we first introduce three active selection strategies based on uncertainty and representativeness, and then derive a batch selection method that assembles these strategies using a multi-armed bandit mechanism. ActiveHNE aims at improving the performance of HNE by feeding the most valuable supervision obtained by AQHN into DHNE. Experiments on public datasets demonstrate the effectiveness of ActiveHNE and its advantage on reducing the query cost.

IJCAI Conference 2019 Conference Paper

Improving Cross-lingual Entity Alignment via Optimal Transport

  • Shichao Pei
  • Lu Yu
  • Xiangliang Zhang

Cross-lingual entity alignment identifies entity pairs that share the same meanings but locate in different language knowledge graphs (KGs). The study in this paper is to address two limitations that widely exist in current solutions: 1) the alignment loss functions defined at the entity level serve well the purpose of aligning labeled entities but fail to match the whole picture of labeled and unlabeled entities in different KGs; 2) the translation from one domain to the other has been considered (e. g. , X to Y by M1 or Y to X by M2). However, the important duality of alignment between different KGs (X to Y by M1 and Y to X by M2) is ignored. We propose a novel entity alignment framework (OTEA), which dually optimizes the entity-level loss and group-level loss via optimal transport theory. We also impose a regularizer on the dual translation matrices to mitigate the effect of noise during transformation. Extensive experimental results show that our model consistently outperforms the state-of-the-arts with significant improvements on alignment accuracy.

AAAI Conference 2019 Conference Paper

Multi-Order Attentive Ranking Model for Sequential Recommendation

  • Lu Yu
  • Chuxu Zhang
  • Shangsong Liang
  • Xiangliang Zhang

In modern e-commerce, the temporal order behind users’ transactions implies the importance of exploiting the transition dependency among items for better inferring what a user prefers to interact in “near future”. The types of interaction among items are usually divided into individual-level interaction that can stand out the transition order between a pair of items, or union-level relation between a set of items and single one. However, most of existing work only captures one of them from a single view, especially on modeling the individual-level interaction. In this paper, we propose a Multi-order Attentive Ranking Model (MARank) to unify both individual- and union-level item interaction into preference inference model from multiple views. The idea is to represent user’s short-term preference by embedding user himself and a set of present items into multi-order features from intermedia hidden status of a deep neural network. With the help of attention mechanism, we can obtain a unified embedding to keep the individual-level interactions with a linear combination of mapped items’ features. Then, we feed the aggregated embedding to a designed residual neural network to capture union-level interaction. Thorough experiments are conducted to show the features of MARank under various component settings. Furthermore experimental results on several public datasets show that MARank significantly outperforms the state-of-the-art baselines on different evaluation metrics. The source code can be found at https: //github. com/voladorlu/MARank.

IJCAI Conference 2019 Conference Paper

Multi-View Multiple Clustering

  • Shixin Yao
  • Guoxian Yu
  • Jun Wang
  • Carlotta Domeniconi
  • Xiangliang Zhang

Multiple clustering aims at exploring alternative clusterings to organize the data into meaningful groups from different perspectives. Existing multiple clustering algorithms are designed for single-view data. We assume that the individuality and commonality of multi-view data can be leveraged to generate high-quality and diverse clusterings. To this end, we propose a novel multi-view multiple clustering (MVMC) algorithm. MVMC first adapts multi-view self-representation learning to explore the individuality encoding matrices and the shared commonality matrix of multi-view data. It additionally reduces the redundancy (i. e. , enhancing the individuality) among the matrices using the Hilbert-Schmidt Independence Criterion (HSIC), and collects shared information by forcing the shared matrix to be smooth across all views. It then uses matrix factorization on the individual matrices, along with the shared matrix, to generate diverse clusterings of high-quality. We further extend multiple co-clustering on multi-view data and propose a solution called multi-view multiple co-clustering (MVMCC). Our empirical study shows that MVMC (MVMCC) can exploit multi-view data to generate multiple high-quality and diverse clusterings (co-clusterings), with superior performance to the state-of-the-art methods.

AAAI Conference 2019 Conference Paper

Submodular Optimization over Streams with Inhomogeneous Decays

  • Junzhou Zhao
  • Shuo Shang
  • Pinghui Wang
  • John C.S. Lui
  • Xiangliang Zhang

Cardinality constrained submodular function maximization, which aims to select a subset of size at most k to maximize a monotone submodular utility function, is the key in many data mining and machine learning applications such as data summarization and maximum coverage problems. When data is given as a stream, streaming submodular optimization (SSO) techniques are desired. Existing SSO techniques can only apply to insertion-only streams where each element has an infinite lifespan, and sliding-window streams where each element has a same lifespan (i. e. , window size). However, elements in some data streams may have arbitrary different lifespans, and this requires addressing SSO over streams with inhomogeneous-decays (SSO-ID). This work formulates the SSO-ID problem and presents three algorithms: BASIC- STREAMING is a basic streaming algorithm that achieves an (1/2 − ) approximation factor; HISTAPPROX improves the efficiency significantly and achieves an (1/3 − ) approximation factor; HISTSTREAMING is a streaming version of HISTAPPROX and uses heuristics to further improve the efficiency. Experiments conducted on real data demonstrate that HISTSTREAMING can find high quality solutions and is up to two orders of magnitude faster than the naive GREEDY algorithm.

IJCAI Conference 2018 Conference Paper

Mining Streaming and Temporal Data: from Representation to Knowledge

  • Xiangliang Zhang

In this big-data era, vast amount of continuously arriving data can be found in various fields, such as sensor networks, network management, web and financial applications. To process such data, algorithms are usually challenged by its complex structure and high volume. Representation learning facilitates the data operation by providing a condensed description of patterns underlying the data. Knowledge discovery based on the new representations will then be computationally efficient, and to certain extent be more effective due to the removal of noise and irrelevant information in the step of representation learning. In this paper, we will briefly review state-of-the-art techniques for extracting representation and discovering knowledge from streaming and temporal data, and demonstrate their performance at addressing several real application problems.

IJCAI Conference 2018 Conference Paper

Task-Guided and Semantic-Aware Ranking for Academic Author-Paper Correlation Inference

  • Chuxu Zhang
  • Lu Yu
  • Xiangliang Zhang
  • Nitesh V. Chawla

We study the problem of author-paper correlation inference in big scholarly data, which is to effectively infer potential correlated works for researchers using historical records. Unlike supervised learning algorithms that predict relevance score of author-paper pair via time and memory consuming feature engineering, network embedding methods automatically learn nodes' representations that can be further used to infer author-paper correlation. However, most current models suffer from two limitations: (1) they produce general purpose embeddings that are independent of the specific task; (2) they are usually based on network structure but out of content semantic awareness. To address these drawbacks, we propose a task-guided and semantic-aware ranking model. First, the historical interactions among all correlated author-paper pairs are formulated as a pairwise ranking loss. Next, the paper's semantic embedding encoded by gated recurrent neural network, together with the author's latent feature is used to score each author-paper pair in ranking loss. Finally, a heterogeneous relations integrative learning module is designed to further augment the model. The evaluation results of extensive experiments on the well known AMiner dataset demonstrate that the proposed model reaches significant better performance, comparing to a number of baselines.

AAAI Conference 2018 Conference Paper

WalkRanker: A Unified Pairwise Ranking Model With Multiple Relations for Item Recommendation

  • Lu Yu
  • Chuxu Zhang
  • Shichao Pei
  • Guolei Sun
  • Xiangliang Zhang

Top-N item recommendation techniques, e. g. , pairwise models, learn the rank of users’ preferred items through separating items into positive samples if user-item interactions exist, and negative samples otherwise. This separation results in an important issue: the extreme imbalance between positive and negative samples, because the number of items with user actions is much less than those without actions. The problem is even worse for “cold-start” users. In addition, existing learning models only consider the observed user-item proximity, while neglecting other useful relations, such as the unobserved but potentially helpful user-item relations, and highorder proximity in user-user, item-item relations. In this paper, we aim at incorporating multiple types of user-item relations into a unified pairwise ranking model towards approximately optimizing ranking metrics mean average precision (MAP), and mean reciprocal rank (MRR). Instead of taking statical separation of positive and negative sets, we employ a random walk approach to dynamically draw positive samples from short random walk sequences, and a rank-aware negative sampling method to draw negative samples for efficiently learning the proposed pairwise ranking model. The proposed method is compared with several state-of-the-art baselines on two large and sparse datasets. Experimental results show that our proposed model outperforms the other baselines with average 4% at different top-N metrics, in particular for coldstart users with 6% on average.

AAAI Conference 2016 Conference Paper

Minimizing User Involvement for Learning Human Mobility Patterns from Location Traces

  • Basma Alharbi
  • Abdulhakim Qahtan
  • Xiangliang Zhang

Utilizing trajectories for modeling human mobility often involves extracting descriptive features for each individual, a procedure heavily based on experts’ knowledge. In this work, our objective is to minimize human involvement and exploit the power of community in learning ‘features’ for individuals from their location traces. We propose a probabilistic graphical model that learns distribution of latent concepts, named motifs, from anonymized sequences of user locations. To handle variation in user activity level, our model learns motif distributions from sequence-level location co-occurrence of all users. To handle the big variation in location popularity, our model uses an asymmetric prior conditioned on per-sequence features. We evaluate the new representation in a link prediction task and compare our results to those of baseline approaches.

IJCAI Conference 2015 Conference Paper

A Scalable Community Detection Algorithm for Large Graphs Using Stochastic Block Models

  • Chengbin Peng
  • Zhihua Zhang
  • Ka-Chun Wong
  • Xiangliang Zhang
  • David Keyes

Community detection in graphs is widely used in social and biological networks, and the stochastic block model is a powerful probabilistic tool for describing graphs with community structures. However, in the era of “big data, ” traditional inference algorithms for such a model are increasingly limited due to their high time complexity and poor scalability. In this paper, we propose a multi-stage maximum likelihood approach to recover the latent parameters of the stochastic block model, in time linear with respect to the number of edges. We also propose a parallel algorithm based on message passing. Our algorithm can overlap communication and computation, providing speedup without compromising accuracy as the number of processors grows. For example, to process a real-world graph with about 1. 3 million nodes and 10 million edges, our algorithm requires about 6 seconds on 64 cores of a contemporary commodity Linux cluster. Experiments demonstrate that the algorithm can produce high quality results on both benchmark and real-world graphs. An example of finding more meaningful communities is illustrated consequently in comparison with a popular modularity maximization algorithm.

AAAI Conference 2015 Conference Paper

Efficient Active Learning of Halfspaces via Query Synthesis

  • Ibrahim Alabdulmohsin
  • Xin Gao
  • Xiangliang Zhang

Active learning is a subfield of machine learning that has been successfully used in many applications including text classification and bioinformatics. One of the fundamental branches of active learning is query synthesis, where the learning agent constructs artificial queries from scratch in order to reveal sensitive information about the true decision boundary. Nevertheless, the existing literature on membership query synthesis has focused on finite concept classes with a limited extension to real-world applications. In this paper, we present an efficient spectral algorithm for membership query synthesis for halfspaces, whose sample complexity is experimentally shown to be near-optimal. At each iteration, the algorithm consists of two steps. First, a convex optimization problem is solved that provides an approximate characterization of the version space. Second, a principal component is extracted, which yields a synthetic query that shrinks the version space exponentially fast. Unlike traditional methods in active learning, the proposed method can be readily extended into the batch setting by solving for the top k eigenvectors in the second step. Experimentally, it exhibits a significant improvement over traditional approaches such as uncertainty sampling and representative sampling. For example, to learn a halfspace in the Euclidean plane with 25 dimensions and an estimation error of 1E-4, the proposed algorithm uses less than 3% of the number of queries required by uncertainty sampling.

AAAI Conference 2012 Conference Paper

A Mouse-Trajectory Based Model for Predicting Query-URL Relevance

  • Song Hengjie
  • Ruoxue Liao
  • Xiangliang Zhang
  • Chunyan Miao
  • Qiang Yang

For the learning to ranking algorithms used in commercial search engines, a conventional way to generate the training examples is to employ professional annotators to label the relevance of query url pairs. Since label quality depends on the expertise of annotators to a large extent, this process is time consuming and labor intensive. Automatically generating labels from click through data has been well studied to have comparable or better performance than human judges. Click through data present users’ action and imply their satisfaction on search results, but exclude the interactions between users and search results beyond the page view level (e. g. , eye and mouse movements). This paper proposes a novel approach to comprehensively consider the information underlying mouse trajectory and click through data so as to describe user behaviors more objectively and achieve a better understanding of the user experience. By integrating multi sources data, the proposed approach reveals that the relevance labels of query url pairs are related to positions of urls and users’ behavioral features. Based on their correlations, query url pairs can be labeled more accurately and search results are more satisfactory to users. The experiments that are conducted on the most popular Chinese commercial search engine (Baidu) validated the rationality of our research motivation and proved that the proposed approach outperformed the state of the art methods.

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