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Weihua Hu

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16 papers

2 author rows

ICLR Conference 2025 Conference Paper

ContextGNN: Beyond Two-Tower Recommendation Systems

Yiwen Yuan
Zecheng Zhang
Xinwei He
Akihiro Nitta
Weihua Hu
Manan Shah
Blaz Stojanovic
Shenyang Huang

Recommendation systems predominantly utilize two-tower architectures, which evaluate user-item rankings through the inner product of their respective embeddings. However, one key limitation of two-tower models is that they learn a pair-agnostic representation of users and items. In contrast, pair-wise representations either scale poorly due to their quadratic complexity or are too restrictive on the candidate pairs to rank. To address these issues, we introduce Context-based Graph Neural Networks (ContextGNNs), a novel deep learning architecture for link prediction in recommendation systems. The method employs a pair-wise representation technique for familiar items situated within a user's local subgraph, while leveraging two-tower representations to facilitate the recommendation of exploratory items. A final network then predicts how to fuse both pair-wise and two-tower recommendations into a single ranking of items. We demonstrate that ContextGNN is able to adapt to different data characteristics and outperforms existing methods, both traditional and GNN-based, on a diverse set of practical recommendation tasks, improving performance by 20\% on average.

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NeurIPS Conference 2024 Conference Paper

From Similarity to Superiority: Channel Clustering for Time Series Forecasting

Jialin Chen
Jan Eric Lenssen
Aosong Feng
Weihua Hu
Matthias Fey
Leandros Tassiulas
Jure Leskovec
Rex Ying

Time series forecasting has attracted significant attention in recent decades. Previous studies have demonstrated that the Channel-Independent (CI) strategy improves forecasting performance by treating different channels individually, while it leads to poor generalization on unseen instances and ignores potentially necessary interactions between channels. Conversely, the Channel-Dependent (CD) strategy mixes all channels with even irrelevant and indiscriminate information, which, however, results in oversmoothing issues and limits forecasting accuracy. There is a lack of channel strategy that effectively balances individual channel treatment for improved forecasting performance without overlooking essential interactions between channels. Motivated by our observation of a correlation between the time series model's performance boost against channel mixing and the intrinsic similarity on a pair of channels, we developed a novel and adaptable \textbf{C}hannel \textbf{C}lustering \textbf{M}odule (CCM). CCM dynamically groups channels characterized by intrinsic similarities and leverages cluster information instead of individual channel identities, combining the best of CD and CI worlds. Extensive experiments on real-world datasets demonstrate that CCM can (1) boost the performance of CI and CD models by an average margin of 2. 4% and 7. 2% on long-term and short-term forecasting, respectively; (2) enable zero-shot forecasting with mainstream time series forecasting models; (3) uncover intrinsic time series patterns among channels and improve interpretability of complex time series models.

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ICML Conference 2024 Conference Paper

Position: Relational Deep Learning - Graph Representation Learning on Relational Databases

Matthias Fey
Weihua Hu
Kexin Huang
Jan Eric Lenssen
Rishabh Ranjan
Joshua Robinson 0001
Rex Ying
Jiaxuan You

Much of the world’s most valued data is stored in relational databases and data warehouses, where the data is organized into tables connected by primary-foreign key relations. However, building machine learning models using this data is both challenging and time consuming because no ML algorithm can directly learn from multiple connected tables. Current approaches can only learn from a single table, so data must first be manually joined and aggregated into this format, the laborious process known as feature engineering. Feature engineering is slow, error prone and leads to suboptimal models. Here we introduce Relational Deep Learning (RDL), a blueprint for end-to-end learning on relational databases. The key is to represent relational databases as a temporal, heterogeneous graphs, with a node for each row in each table, and edges specified by primary-foreign key links. Graph Neural Networks then learn representations that leverage all input data, without any manual feature engineering. We also introduce RelBench, and benchmark and testing suite, demonstrating strong initial results. Overall, we define a new research area that generalizes graph machine learning and broadens its applicability.

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NeurIPS Conference 2024 Conference Paper

RelBench: A Benchmark for Deep Learning on Relational Databases

Joshua Robinson
Rishabh Ranjan
Weihua Hu
Kexin Huang
Jiaqi Han
Alejandro Dobles
Matthias Fey
Jan E. Lenssen

We present RelBench, a public benchmark for solving predictive tasks in relational databases with deep learning. RelBench provides databases and tasks spanning diverse domains, scales, and database dimensions, and is intended to be a foundational infrastructure for future research in this direction. We use RelBench to conduct the first comprehensive empirical study of graph neural network (GNN) based predictive models on relational data, as recently proposed by Fey et al. 2024. End-to-end learned GNNs are capable fully exploiting the predictive signal encoded in links between entities, marking a significant shift away from the dominant paradigm of manual feature engineering combined with tabular machine learning. To thoroughly evaluate GNNs against the prior gold-standard we conduct a user study, where an experienced data scientist manually engineers features for each task. In this study, GNNs learn better models whilst reducing human work needed by more than an order of magnitude. This result demonstrates the power of GNNs for solving predictive tasks in relational databases, opening up new research opportunities.

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NeurIPS Conference 2023 Conference Paper

Temporal Graph Benchmark for Machine Learning on Temporal Graphs

Shenyang Huang
Farimah Poursafaei
Jacob Danovitch
Matthias Fey
Weihua Hu
Emanuele Rossi
Jure Leskovec
Michael Bronstein

We present the Temporal Graph Benchmark (TGB), a collection of challenging and diverse benchmark datasets for realistic, reproducible, and robust evaluation of machine learning models on temporal graphs. TGB datasets are of large scale, spanning years in duration, incorporate both node and edge-level prediction tasks and cover a diverse set of domains including social, trade, transaction, and transportation networks. For both tasks, we design evaluation protocols based on realistic use-cases. We extensively benchmark each dataset and find that the performance of common models can vary drastically across datasets. In addition, on dynamic node property prediction tasks, we show that simple methods often achieve superior performance compared to existing temporal graph models. We believe that these findings open up opportunities for future research on temporal graphs. Finally, TGB provides an automated machine learning pipeline for reproducible and accessible temporal graph research, including data loading, experiment setup and performance evaluation. TGB will be maintained and updated on a regular basis and welcomes community feedback. TGB datasets, data loaders, example codes, evaluation setup, and leaderboards are publicly available at https: //tgb. complexdatalab. com/.

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ICLR Conference 2022 Conference Paper

Extending the WILDS Benchmark for Unsupervised Adaptation

Shiori Sagawa
Pang Wei Koh
Tony Lee
Irena Gao
Sang Michael Xie
Kendrick Shen
Ananya Kumar
Weihua Hu

Machine learning systems deployed in the wild are often trained on a source distribution but deployed on a different target distribution. Unlabeled data can be a powerful point of leverage for mitigating these distribution shifts, as it is frequently much more available than labeled data and can often be obtained from distributions beyond the source distribution as well. However, existing distribution shift benchmarks with unlabeled data do not reflect the breadth of scenarios that arise in real-world applications. In this work, we present the WILDS 2.0 update, which extends 8 of the 10 datasets in the WILDS benchmark of distribution shifts to include curated unlabeled data that would be realistically obtainable in deployment. These datasets span a wide range of applications (from histology to wildlife conservation), tasks (classification, regression, and detection), and modalities (photos, satellite images, microscope slides, text, molecular graphs). The update maintains consistency with the original WILDS benchmark by using identical labeled training, validation, and test sets, as well as identical evaluation metrics. We systematically benchmark state-of-the-art methods that use unlabeled data, including domain-invariant, self-training, and self-supervised methods, and show that their success on WILDS is limited. To facilitate method development, we provide an open-source package that automates data loading and contains the model architectures and methods used in this paper. Code and leaderboards are available at https://wilds.stanford.edu.

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NeurIPS Conference 2021 Conference Paper

OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs

Weihua Hu
Matthias Fey
Hongyu Ren
Maho Nakata
Yuxiao Dong
Jure Leskovec

Enabling effective and efficient machine learning (ML) over large-scale graph data (e. g. , graphs with billions of edges) can have a great impact on both industrial and scientific applications. However, existing efforts to advance large-scale graph ML have been largely limited by the lack of a suitable public benchmark. Here we present OGB Large-Scale Challenge (OGB-LSC), a collection of three real-world datasets for facilitating the advancements in large-scale graph ML. The OGB-LSC datasets are orders of magnitude larger than existing ones, covering three core graph learning tasks---link prediction, graph regression, and node classification. Furthermore, we provide dedicated baseline experiments, scaling up expressive graph ML models to the massive datasets. We show that expressive models significantly outperform simple scalable baselines, indicating an opportunity for dedicated efforts to further improve graph ML at scale. Moreover, OGB-LSC datasets were deployed at ACM KDD Cup 2021 and attracted more than 500 team registrations globally, during which significant performance improvements were made by a variety of innovative techniques. We summarize the common techniques used by the winning solutions and highlight the current best practices in large-scale graph ML. Finally, we describe how we have updated the datasets after the KDD Cup to further facilitate research advances. The OGB-LSC datasets, baseline code, and all the information about the KDD Cup are available at https: //ogb. stanford. edu/docs/lsc/.

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ICML Conference 2021 Conference Paper

WILDS: A Benchmark of in-the-Wild Distribution Shifts

Pang Wei Koh
Shiori Sagawa
Henrik Marklund
Sang Michael Xie
Marvin Zhang
Akshay Balsubramani
Weihua Hu
Michihiro Yasunaga

Distribution shifts—where the training distribution differs from the test distribution—can substantially degrade the accuracy of machine learning (ML) systems deployed in the wild. Despite their ubiquity in the real-world deployments, these distribution shifts are under-represented in the datasets widely used in the ML community today. To address this gap, we present WILDS, a curated benchmark of 10 datasets reflecting a diverse range of distribution shifts that naturally arise in real-world applications, such as shifts across hospitals for tumor identification; across camera traps for wildlife monitoring; and across time and location in satellite imaging and poverty mapping. On each dataset, we show that standard training yields substantially lower out-of-distribution than in-distribution performance. This gap remains even with models trained by existing methods for tackling distribution shifts, underscoring the need for new methods for training models that are more robust to the types of distribution shifts that arise in practice. To facilitate method development, we provide an open-source package that automates dataset loading, contains default model architectures and hyperparameters, and standardizes evaluations. The full paper, code, and leaderboards are available at https: //wilds. stanford. edu.

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NeurIPS Conference 2020 Conference Paper

Open Graph Benchmark: Datasets for Machine Learning on Graphs

Weihua Hu
Matthias Fey
Marinka Zitnik
Yuxiao Dong
Hongyu Ren
Bowen Liu
Michele Catasta
Jure Leskovec

We present the Open Graph Benchmark (OGB), a diverse set of challenging and realistic benchmark datasets to facilitate scalable, robust, and reproducible graph machine learning (ML) research. OGB datasets are large-scale, encompass multiple important graph ML tasks, and cover a diverse range of domains, ranging from social and information networks to biological networks, molecular graphs, source code ASTs, and knowledge graphs. For each dataset, we provide a unified evaluation protocol using meaningful application-specific data splits and evaluation metrics. In addition to building the datasets, we also perform extensive benchmark experiments for each dataset. Our experiments suggest that OGB datasets present significant challenges of scalability to large-scale graphs and out-of-distribution generalization under realistic data splits, indicating fruitful opportunities for future research. Finally, OGB provides an automated end-to-end graph ML pipeline that simplifies and standardizes the process of graph data loading, experimental setup, and model evaluation. OGB will be regularly updated and welcomes inputs from the community. OGB datasets as well as data loaders, evaluation scripts, baseline code, and leaderboards are publicly available at https: //ogb. stanford. edu.

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ICLR Conference 2020 Conference Paper

Query2box: Reasoning over Knowledge Graphs in Vector Space Using Box Embeddings

Hongyu Ren
Weihua Hu
Jure Leskovec

Answering complex logical queries on large-scale incomplete knowledge graphs (KGs) is a fundamental yet challenging task. Recently, a promising approach to this problem has been to embed KG entities as well as the query into a vector space such that entities that answer the query are embedded close to the query. However, prior work models queries as single points in the vector space, which is problematic because a complex query represents a potentially large set of its answer entities, but it is unclear how such a set can be represented as a single point. Furthermore, prior work can only handle queries that use conjunctions ($\wedge$) and existential quantifiers ($\exists$). Handling queries with logical disjunctions ($\vee$) remains an open problem. Here we propose query2box, an embedding-based framework for reasoning over arbitrary queries with $\wedge$, $\vee$, and $\exists$ operators in massive and incomplete KGs. Our main insight is that queries can be embedded as boxes (i.e., hyper-rectangles), where a set of points inside the box corresponds to a set of answer entities of the query. We show that conjunctions can be naturally represented as intersections of boxes and also prove a negative result that handling disjunctions would require embedding with dimension proportional to the number of KG entities. However, we show that by transforming queries into a Disjunctive Normal Form, query2box is capable of handling arbitrary logical queries with $\wedge$, $\vee$, $\exists$ in a scalable manner. We demonstrate the effectiveness of query2box on two large KGs and show that query2box achieves up to 25% relative improvement over the state of the art.

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ICLR Conference 2020 Conference Paper

Strategies for Pre-training Graph Neural Networks

Weihua Hu
Bowen Liu 0014
Joseph Gomes
Marinka Zitnik
Percy Liang
Vijay S. Pande
Jure Leskovec

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to this challenge is to pre-train a model on related tasks where data is abundant, and then fine-tune it on a downstream task of interest. While pre-training has been effective in many language and vision domains, it remains an open question how to effectively use pre-training on graph datasets. In this paper, we develop a new strategy and self-supervised methods for pre-training Graph Neural Networks (GNNs). The key to the success of our strategy is to pre-train an expressive GNN at the level of individual nodes as well as entire graphs so that the GNN can learn useful local and global representations simultaneously. We systematically study pre-training on multiple graph classification datasets. We find that naïve strategies, which pre-train GNNs at the level of either entire graphs or individual nodes, give limited improvement and can even lead to negative transfer on many downstream tasks. In contrast, our strategy avoids negative transfer and improves generalization significantly across downstream tasks, leading up to 9.4% absolute improvements in ROC-AUC over non-pre-trained models and achieving state-of-the-art performance for molecular property prediction and protein function prediction.

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ICLR Conference 2019 Conference Paper

How Powerful are Graph Neural Networks?

Keyulu Xu
Weihua Hu
Jure Leskovec
Stefanie Jegelka

Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming representation vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs to capture different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.

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NeurIPS Conference 2018 Conference Paper

Co-teaching: Robust training of deep neural networks with extremely noisy labels

Bo Han
Quanming Yao
Xingrui Yu
Gang Niu
Miao Xu
Weihua Hu
Ivor Tsang
Masashi Sugiyama

Deep learning with noisy labels is practically challenging, as the capacity of deep models is so high that they can totally memorize these noisy labels sooner or later during training. Nonetheless, recent studies on the memorization effects of deep neural networks show that they would first memorize training data of clean labels and then those of noisy labels. Therefore in this paper, we propose a new deep learning paradigm called ''Co-teaching'' for combating with noisy labels. Namely, we train two deep neural networks simultaneously, and let them teach each other given every mini-batch: firstly, each network feeds forward all data and selects some data of possibly clean labels; secondly, two networks communicate with each other what data in this mini-batch should be used for training; finally, each network back propagates the data selected by its peer network and updates itself. Empirical results on noisy versions of MNIST, CIFAR-10 and CIFAR-100 demonstrate that Co-teaching is much superior to the state-of-the-art methods in the robustness of trained deep models.

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ICML Conference 2018 Conference Paper

Does Distributionally Robust Supervised Learning Give Robust Classifiers?

Weihua Hu
Gang Niu 0001
Issei Sato
Masashi Sugiyama

Distributionally Robust Supervised Learning (DRSL) is necessary for building reliable machine learning systems. When machine learning is deployed in the real world, its performance can be significantly degraded because test data may follow a different distribution from training data. DRSL with f-divergences explicitly considers the worst-case distribution shift by minimizing the adversarially reweighted training loss. In this paper, we analyze this DRSL, focusing on the classification scenario. Since the DRSL is explicitly formulated for a distribution shift scenario, we naturally expect it to give a robust classifier that can aggressively handle shifted distributions. However, surprisingly, we prove that the DRSL just ends up giving a classifier that exactly fits the given training distribution, which is too pessimistic. This pessimism comes from two sources: the particular losses used in classification and the fact that the variety of distributions to which the DRSL tries to be robust is too wide. Motivated by our analysis, we propose simple DRSL that overcomes this pessimism and empirically demonstrate its effectiveness.

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ICML Conference 2017 Conference Paper

Learning Discrete Representations via Information Maximizing Self-Augmented Training

Weihua Hu
Takeru Miyato
Seiya Tokui
Eiichi Matsumoto
Masashi Sugiyama

Learning discrete representations of data is a central machine learning task because of the compactness of the representations and ease of interpretation. The task includes clustering and hash learning as special cases. Deep neural networks are promising to be used because they can model the non-linearity of data and scale to large datasets. However, their model complexity is huge, and therefore, we need to carefully regularize the networks in order to learn useful representations that exhibit intended invariance for applications of interest. To this end, we propose a method called Information Maximizing Self-Augmented Training (IMSAT). In IMSAT, we use data augmentation to impose the invariance on discrete representations. More specifically, we encourage the predicted representations of augmented data points to be close to those of the original data points in an end-to-end fashion. At the same time, we maximize the information-theoretic dependency between data and their predicted discrete representations. Extensive experiments on benchmark datasets show that IMSAT produces state-of-the-art results for both clustering and unsupervised hash learning.

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NeurIPS Conference 2017 Conference Paper

Learning from Complementary Labels

Takashi Ishida
Gang Niu
Weihua Hu
Masashi Sugiyama

Collecting labeled data is costly and thus a critical bottleneck in real-world classification tasks. To mitigate this problem, we propose a novel setting, namely learning from complementary labels for multi-class classification. A complementary label specifies a class that a pattern does not belong to. Collecting complementary labels would be less laborious than collecting ordinary labels, since users do not have to carefully choose the correct class from a long list of candidate classes. However, complementary labels are less informative than ordinary labels and thus a suitable approach is needed to better learn from them. In this paper, we show that an unbiased estimator to the classification risk can be obtained only from complementarily labeled data, if a loss function satisfies a particular symmetric condition. We derive estimation error bounds for the proposed method and prove that the optimal parametric convergence rate is achieved. We further show that learning from complementary labels can be easily combined with learning from ordinary labels (i. e. , ordinary supervised learning), providing a highly practical implementation of the proposed method. Finally, we experimentally demonstrate the usefulness of the proposed methods.

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