arXiv subjects

Teng Xiao

Publications and source records attributed to Teng Xiao.

At least 55 records · Page 3Linked to original sources

arXiv2024

GeomCLIP: Contrastive Geometry-Text Pre-training for Molecules

Pretraining molecular representations is crucial for drug and material discovery. Recent methods focus on learning representations from geometric structures, effectively capturing 3D position information. Yet, they overlook the rich information in biomedical texts, which detail molecules' properties and substructures. With this in mind, we set up a data collection effort for 200K pairs of ground-state geometric structures and biomedical texts, resulting in a PubChem3D dataset. Based on this dataset, we propose the GeomCLIP framework to enhance for multi-modal representation learning from molecular structures and biomedical text. During pre-training, we design two types of tasks, i.e., multimodal representation alignment and unimodal denoising pretraining, to align the 3D geometric encoder with textual information and, at the same time, preserve its original representation power. Experimental results show the effectiveness of GeomCLIP in various tasks such as molecular property prediction, zero-shot text-molecule retrieval, and 3D molecule captioning. Our code and collected dataset are available at \url{https://github.com/xiaocui3737/GeomCLIP}

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arXiv2024

How to Leverage Demonstration Data in Alignment for Large Language Model? A Self-Imitation Learning Perspective

This paper introduces a novel generalized self-imitation learning ($\textbf{GSIL}$) framework, which effectively and efficiently aligns large language models with offline demonstration data. We develop $\textbf{GSIL}$ by deriving a surrogate objective of imitation learning with density ratio estimates, facilitating the use of self-generated data and optimizing the imitation learning objective with simple classification losses. $\textbf{GSIL}$ eliminates the need for complex adversarial training in standard imitation learning, achieving lightweight and efficient fine-tuning for large language models. In addition, $\textbf{GSIL}$ encompasses a family of offline losses parameterized by a general class of convex functions for density ratio estimation and enables a unified view for alignment with demonstration data. Extensive experiments show that $\textbf{GSIL}$ consistently and significantly outperforms baselines in many challenging benchmarks, such as coding (HuamnEval), mathematical reasoning (GSM8K) and instruction-following benchmark (MT-Bench).

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arXiv2024

Tracing Human Stress from Physiological Signals using UWB Radar

Stress tracing is an important research domain that supports many applications, such as health care and stress management; and its closest related works are derived from stress detection. However, these existing works cannot well address two important challenges facing stress detection. First, most of these studies involve asking users to wear physiological sensors to detect their stress states, which has a negative impact on the user experience. Second, these studies have failed to effectively utilize multimodal physiological signals, which results in less satisfactory detection results. This paper formally defines the stress tracing problem, which emphasizes the continuous detection of human stress states. A novel deep stress tracing method, named DST, is presented. Note that DST proposes tracing human stress based on physiological signals collected by a noncontact ultrawideband radar, which is more friendly to users when collecting their physiological signals. In DST, a signal extraction module is carefully designed at first to robustly extract multimodal physiological signals from the raw RF data of the radar, even in the presence of body movement. Afterward, a multimodal fusion module is proposed in DST to ensure that the extracted multimodal physiological signals can be effectively fused and utilized. Extensive experiments are conducted on three real-world datasets, including one self-collected dataset and two publicity datasets. Experimental results show that the proposed DST method significantly outperforms all the baselines in terms of tracing human stress states. On average, DST averagely provides a 6.31% increase in detection accuracy on all datasets, compared with the best baselines.

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arXiv2024

MITA: Bridging the Gap between Model and Data for Test-time Adaptation

Test-Time Adaptation (TTA) has emerged as a promising paradigm for enhancing the generalizability of models. However, existing mainstream TTA methods, predominantly operating at batch level, often exhibit suboptimal performance in complex real-world scenarios, particularly when confronting outliers or mixed distributions. This phenomenon stems from a pronounced over-reliance on statistical patterns over the distinct characteristics of individual instances, resulting in a divergence between the distribution captured by the model and data characteristics. To address this challenge, we propose Meet-In-The-Middle based Test-Time Adaptation ($\textbf{MITA}$), which introduces energy-based optimization to encourage mutual adaptation of the model and data from opposing directions, thereby meeting in the middle. MITA pioneers a significant departure from traditional approaches that focus solely on aligning the model to the data, facilitating a more effective bridging of the gap between model's distribution and data characteristics. Comprehensive experiments with MITA across three distinct scenarios (Outlier, Mixture, and Pure) demonstrate its superior performance over SOTA methods, highlighting its potential to significantly enhance generalizability in practical applications.

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arXiv2024

3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse, ideally novel molecular structures with desired properties. 3M-Diffusion encodes molecular graphs into a graph latent space which it then aligns with the text space learned by encoder-based LLMs from textual descriptions. It then reconstructs the molecular structure and atomic attributes based on the given text descriptions using the molecule decoder. It then learns a probabilistic mapping from the text space to the latent molecular graph space using a diffusion model. The results of our extensive experiments on several datasets demonstrate that 3M-Diffusion can generate high-quality, novel and diverse molecular graphs that semantically match the textual description provided.

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arXiv2024

Counterfactual Learning on Graphs: A Survey

Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various downstream tasks. However, GNNs have several drawbacks such as lacking interpretability, can easily inherit the bias of data and cannot model casual relations. Recently, counterfactual learning on graphs has shown promising results in alleviating these drawbacks. Various approaches have been proposed for counterfactual fairness, explainability, link prediction and other applications on graphs. To facilitate the development of this promising direction, in this survey, we categorize and comprehensively review papers on graph counterfactual learning. We divide existing methods into four categories based on problems studied. For each category, we provide background and motivating examples, a general framework summarizing existing works and a detailed review of these works. We point out promising future research directions at the intersection of graph-structured data, counterfactual learning, and real-world applications. To offer a comprehensive view of resources for future studies, we compile a collection of open-source implementations, public datasets, and commonly-used evaluation metrics. This survey aims to serve as a ``one-stop-shop'' for building a unified understanding of graph counterfactual learning categories and current resources. We also maintain a repository for papers and resources and will keep updating the repository https://github.com/TimeLovercc/Awesome-Graph-Causal-Learning.

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arXiv2024

MolBind: Multimodal Alignment of Language, Molecules, and Proteins

Recent advancements in biology and chemistry have leveraged multi-modal learning, integrating molecules and their natural language descriptions to enhance drug discovery. However, current pre-training frameworks are limited to two modalities, and designing a unified network to process different modalities (e.g., natural language, 2D molecular graphs, 3D molecular conformations, and 3D proteins) remains challenging due to inherent gaps among them. In this work, we propose MolBind, a framework that trains encoders for multiple modalities through contrastive learning, mapping all modalities to a shared feature space for multi-modal semantic alignment. To facilitate effective pre-training of MolBind on multiple modalities, we also build and collect a high-quality dataset with four modalities, MolBind-M4, including graph-language, conformation-language, graph-conformation, and conformation-protein paired data. MolBind shows superior zero-shot learning performance across a wide range of tasks, demonstrating its strong capability of capturing the underlying semantics of multiple modalities.

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arXiv2024

In-Context Sharpness as Alerts: An Inner Representation Perspective for Hallucination Mitigation

Large language models (LLMs) frequently hallucinate and produce factual errors, yet our understanding of why they make these errors remains limited. In this study, we delve into the underlying mechanisms of LLM hallucinations from the perspective of inner representations, and discover a salient pattern associated with hallucinations: correct generations tend to have sharper context activations in the hidden states of the in-context tokens, compared to the incorrect ones. Leveraging this insight, we propose an entropy-based metric to quantify the ``sharpness'' among the in-context hidden states and incorporate it into the decoding process to formulate a constrained decoding approach. Experiments on various knowledge-seeking and hallucination benchmarks demonstrate our approach's consistent effectiveness, for example, achieving up to an 8.6 point improvement on TruthfulQA. We believe this study can improve our understanding of hallucinations and serve as a practical solution for hallucination mitigation.

cs.CL↗

arXiv2024

Simple and Asymmetric Graph Contrastive Learning without Augmentations

Graph Contrastive Learning (GCL) has shown superior performance in representation learning in graph-structured data. Despite their success, most existing GCL methods rely on prefabricated graph augmentation and homophily assumptions. Thus, they fail to generalize well to heterophilic graphs where connected nodes may have different class labels and dissimilar features. In this paper, we study the problem of conducting contrastive learning on homophilic and heterophilic graphs. We find that we can achieve promising performance simply by considering an asymmetric view of the neighboring nodes. The resulting simple algorithm, Asymmetric Contrastive Learning for Graphs (GraphACL), is easy to implement and does not rely on graph augmentations and homophily assumptions. We provide theoretical and empirical evidence that GraphACL can capture one-hop local neighborhood information and two-hop monophily similarity, which are both important for modeling heterophilic graphs. Experimental results show that the simple GraphACL significantly outperforms state-of-the-art graph contrastive learning and self-supervised learning methods on homophilic and heterophilic graphs. The code of GraphACL is available at https://github.com/tengxiao1/GraphACL.

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arXiv2024

Towards Off-Policy Reinforcement Learning for Ranking Policies with Human Feedback

Probabilistic learning to rank (LTR) has been the dominating approach for optimizing the ranking metric, but cannot maximize long-term rewards. Reinforcement learning models have been proposed to maximize user long-term rewards by formulating the recommendation as a sequential decision-making problem, but could only achieve inferior accuracy compared to LTR counterparts, primarily due to the lack of online interactions and the characteristics of ranking. In this paper, we propose a new off-policy value ranking (VR) algorithm that can simultaneously maximize user long-term rewards and optimize the ranking metric offline for improved sample efficiency in a unified Expectation-Maximization (EM) framework. We theoretically and empirically show that the EM process guides the leaned policy to enjoy the benefit of integration of the future reward and ranking metric, and learn without any online interactions. Extensive offline and online experiments demonstrate the effectiveness of our methods.

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arXiv2023

Learning to Reweight for Graph Neural Network

Graph Neural Networks (GNNs) show promising results for graph tasks. However, existing GNNs' generalization ability will degrade when there exist distribution shifts between testing and training graph data. The cardinal impetus underlying the severe degeneration is that the GNNs are architected predicated upon the I.I.D assumptions. In such a setting, GNNs are inclined to leverage imperceptible statistical correlations subsisting in the training set to predict, albeit it is a spurious correlation. In this paper, we study the problem of the generalization ability of GNNs in Out-Of-Distribution (OOD) settings. To solve this problem, we propose the Learning to Reweight for Generalizable Graph Neural Network (L2R-GNN) to enhance the generalization ability for achieving satisfactory performance on unseen testing graphs that have different distributions with training graphs. We propose a novel nonlinear graph decorrelation method, which can substantially improve the out-of-distribution generalization ability and compares favorably to previous methods in restraining the over-reduced sample size. The variables of the graph representation are clustered based on the stability of the correlation, and the graph decorrelation method learns weights to remove correlations between the variables of different clusters rather than any two variables. Besides, we interpose an efficacious stochastic algorithm upon bi-level optimization for the L2R-GNN framework, which facilitates simultaneously learning the optimal weights and GNN parameters, and avoids the overfitting problem. Experimental results show that L2R-GNN greatly outperforms baselines on various graph prediction benchmarks under distribution shifts.

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arXiv2023

Certifiably Robust Graph Contrastive Learning

Graph Contrastive Learning (GCL) has emerged as a popular unsupervised graph representation learning method. However, it has been shown that GCL is vulnerable to adversarial attacks on both the graph structure and node attributes. Although empirical approaches have been proposed to enhance the robustness of GCL, the certifiable robustness of GCL is still remain unexplored. In this paper, we develop the first certifiably robust framework in GCL. Specifically, we first propose a unified criteria to evaluate and certify the robustness of GCL. We then introduce a novel technique, RES (Randomized Edgedrop Smoothing), to ensure certifiable robustness for any GCL model, and this certified robustness can be provably preserved in downstream tasks. Furthermore, an effective training method is proposed for robust GCL. Extensive experiments on real-world datasets demonstrate the effectiveness of our proposed method in providing effective certifiable robustness and enhancing the robustness of any GCL model. The source code of RES is available at https://github.com/ventr1c/RES-GCL.

cs.CR↗

arXiv2023

Reconsidering Learning Objectives in Unbiased Recommendation with Unobserved Confounders

This work studies the problem of learning unbiased algorithms from biased feedback for recommendation. We address this problem from a novel distribution shift perspective. Recent works in unbiased recommendation have advanced the state-of-the-art with various techniques such as re-weighting, multi-task learning, and meta-learning. Despite their empirical successes, most of them lack theoretical guarantees, forming non-negligible gaps between theories and recent algorithms. In this paper, we propose a theoretical understanding of why existing unbiased learning objectives work for unbiased recommendation. We establish a close connection between unbiased recommendation and distribution shift, which shows that existing unbiased learning objectives implicitly align biased training and unbiased test distributions. Built upon this connection, we develop two generalization bounds for existing unbiased learning methods and analyze their learning behavior. Besides, as a result of the distribution shift, we further propose a principled framework, Adversarial Self-Training (AST), for unbiased recommendation. Extensive experiments on real-world and semi-synthetic datasets demonstrate the effectiveness of AST.

cs.IR↗

arXiv2023

Decoupled Self-supervised Learning for Non-Homophilous Graphs

This paper studies the problem of conducting self-supervised learning for node representation learning on graphs. Most existing self-supervised learning methods assume the graph is homophilous, where linked nodes often belong to the same class or have similar features. However, such assumptions of homophily do not always hold in real-world graphs. We address this problem by developing a decoupled self-supervised learning (DSSL) framework for graph neural networks. DSSL imitates a generative process of nodes and links from latent variable modeling of the semantic structure, which decouples different underlying semantics between different neighborhoods into the self-supervised learning process. Our DSSL framework is agnostic to the encoders and does not need prefabricated augmentations, thus is flexible to different graphs. To effectively optimize the framework, we derive the evidence lower bound of the self-supervised objective and develop a scalable training algorithm with variational inference. We provide a theoretical analysis to justify that DSSL enjoys the better downstream performance. Extensive experiments on various types of graph benchmarks demonstrate that our proposed framework can achieve better performance compared with competitive baselines.

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arXiv2023

A General Offline Reinforcement Learning Framework for Interactive Recommendation

This paper studies the problem of learning interactive recommender systems from logged feedbacks without any exploration in online environments. We address the problem by proposing a general offline reinforcement learning framework for recommendation, which enables maximizing cumulative user rewards without online exploration. Specifically, we first introduce a probabilistic generative model for interactive recommendation, and then propose an effective inference algorithm for discrete and stochastic policy learning based on logged feedbacks. In order to perform offline learning more effectively, we propose five approaches to minimize the distribution mismatch between the logging policy and recommendation policy: support constraints, supervised regularization, policy constraints, dual constraints and reward extrapolation. We conduct extensive experiments on two public real-world datasets, demonstrating that the proposed methods can achieve superior performance over existing supervised learning and reinforcement learning methods for recommendation.

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arXiv2023

Learning How to Propagate Messages in Graph Neural Networks

This paper studies the problem of learning message propagation strategies for graph neural networks (GNNs). One of the challenges for graph neural networks is that of defining the propagation strategy. For instance, the choices of propagation steps are often specialized to a single graph and are not personalized to different nodes. To compensate for this, in this paper, we present learning to propagate, a general learning framework that not only learns the GNN parameters for prediction but more importantly, can explicitly learn the interpretable and personalized propagate strategies for different nodes and various types of graphs. We introduce the optimal propagation steps as latent variables to help find the maximum-likelihood estimation of the GNN parameters in a variational Expectation-Maximization (VEM) framework. Extensive experiments on various types of graph benchmarks demonstrate that our proposed framework can significantly achieve better performance compared with the state-of-the-art methods, and can effectively learn personalized and interpretable propagate strategies of messages in GNNs.

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arXiv2023

Towards Fair Graph Neural Networks via Graph Counterfactual

Graph neural networks have shown great ability in representation (GNNs) learning on graphs, facilitating various tasks. Despite their great performance in modeling graphs, recent works show that GNNs tend to inherit and amplify the bias from training data, causing concerns of the adoption of GNNs in high-stake scenarios. Hence, many efforts have been taken for fairness-aware GNNs. However, most existing fair GNNs learn fair node representations by adopting statistical fairness notions, which may fail to alleviate bias in the presence of statistical anomalies. Motivated by causal theory, there are several attempts utilizing graph counterfactual fairness to mitigate root causes of unfairness. However, these methods suffer from non-realistic counterfactuals obtained by perturbation or generation. In this paper, we take a causal view on fair graph learning problem. Guided by the casual analysis, we propose a novel framework CAF, which can select counterfactuals from training data to avoid non-realistic counterfactuals and adopt selected counterfactuals to learn fair node representations for node classification task. Extensive experiments on synthetic and real-world datasets show the effectiveness of CAF. Our code is available at https://github.com/TimeLovercc/CAF-GNN.

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arXiv2023

Fairness-aware Message Passing for Graph Neural Networks

Graph Neural Networks (GNNs) have shown great power in various domains. However, their predictions may inherit societal biases on sensitive attributes, limiting their adoption in real-world applications. Although many efforts have been taken for fair GNNs, most existing works just adopt widely used fairness techniques in machine learning to graph domains and ignore or don't have a thorough understanding of the message passing mechanism with fairness constraints, which is a distinctive feature of GNNs. To fill the gap, we propose a novel fairness-aware message passing framework GMMD, which is derived from an optimization problem that considers both graph smoothness and representation fairness. GMMD can be intuitively interpreted as encouraging a node to aggregate representations of other nodes from different sensitive groups while subtracting representations of other nodes from the same sensitive group, resulting in fair representations. We also provide a theoretical analysis to justify that GMMD can guarantee fairness, which leads to a simpler and theory-guided variant GMMD-S. Extensive experiments on graph benchmarks show that our proposed framework can significantly improve the fairness of various backbone GNN models while maintaining high accuracy.

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