arXiv subjects

Hengrui Zhang

Publications and source records attributed to Hengrui Zhang.

50 records · Page 3Linked to original sources

arXiv2023

CogDL: A Comprehensive Library for Graph Deep Learning

Graph neural networks (GNNs) have attracted tremendous attention from the graph learning community in recent years. It has been widely adopted in various real-world applications from diverse domains, such as social networks and biological graphs. The research and applications of graph deep learning present new challenges, including the sparse nature of graph data, complicated training of GNNs, and non-standard evaluation of graph tasks. To tackle the issues, we present CogDL, a comprehensive library for graph deep learning that allows researchers and practitioners to conduct experiments, compare methods, and build applications with ease and efficiency. In CogDL, we propose a unified design for the training and evaluation of GNN models for various graph tasks, making it unique among existing graph learning libraries. By utilizing this unified trainer, CogDL can optimize the GNN training loop with several training techniques, such as mixed precision training. Moreover, we develop efficient sparse operators for CogDL, enabling it to become the most competitive graph library for efficiency. Another important CogDL feature is its focus on ease of use with the aim of facilitating open and reproducible research of graph learning. We leverage CogDL to report and maintain benchmark results on fundamental graph tasks, which can be reproduced and directly used by the community.

cs.SI↗

arXiv2023

ET-AL: Entropy-Targeted Active Learning for Bias Mitigation in Materials Data

Growing materials data and data-driven informatics drastically promote the discovery and design of materials. While there are significant advancements in data-driven models, the quality of data resources is less studied despite its huge impact on model performance. In this work, we focus on data bias arising from uneven coverage of materials families in existing knowledge. Observing different diversities among crystal systems in common materials databases, we propose an information entropy-based metric for measuring this bias. To mitigate the bias, we develop an entropy-targeted active learning (ET-AL) framework, which guides the acquisition of new data to improve the diversity of underrepresented crystal systems. We demonstrate the capability of ET-AL for bias mitigation and the resulting improvement in downstream machine learning models. This approach is broadly applicable to data-driven materials discovery, including autonomous data acquisition and dataset trimming to reduce bias, as well as data-driven informatics in other scientific domains.

cond-mat.mtrl-sci↗

arXiv2023

OrthoReg: Improving Graph-regularized MLPs via Orthogonality Regularization

Graph Neural Networks (GNNs) are currently dominating in modeling graph-structure data, while their high reliance on graph structure for inference significantly impedes them from widespread applications. By contrast, Graph-regularized MLPs (GR-MLPs) implicitly inject the graph structure information into model weights, while their performance can hardly match that of GNNs in most tasks. This motivates us to study the causes of the limited performance of GR-MLPs. In this paper, we first demonstrate that node embeddings learned from conventional GR-MLPs suffer from dimensional collapse, a phenomenon in which the largest a few eigenvalues dominate the embedding space, through empirical observations and theoretical analysis. As a result, the expressive power of the learned node representations is constrained. We further propose OrthoReg, a novel GR-MLP model to mitigate the dimensional collapse issue. Through a soft regularization loss on the correlation matrix of node embeddings, OrthoReg explicitly encourages orthogonal node representations and thus can naturally avoid dimensionally collapsed representations. Experiments on traditional transductive semi-supervised classification tasks and inductive node classification for cold-start scenarios demonstrate its effectiveness and superiority.

cs.LG↗

arXiv2022

Localized Contrastive Learning on Graphs

Contrastive learning methods based on InfoNCE loss are popular in node representation learning tasks on graph-structured data. However, its reliance on data augmentation and its quadratic computational complexity might lead to inconsistency and inefficiency problems. To mitigate these limitations, in this paper, we introduce a simple yet effective contrastive model named Localized Graph Contrastive Learning (Local-GCL in short). Local-GCL consists of two key designs: 1) We fabricate the positive examples for each node directly using its first-order neighbors, which frees our method from the reliance on carefully-designed graph augmentations; 2) To improve the efficiency of contrastive learning on graphs, we devise a kernelized contrastive loss, which could be approximately computed in linear time and space complexity with respect to the graph size. We provide theoretical analysis to justify the effectiveness and rationality of the proposed methods. Experiments on various datasets with different scales and properties demonstrate that in spite of its simplicity, Local-GCL achieves quite competitive performance in self-supervised node representation learning tasks on graphs with various scales and properties.

cs.LG↗

arXiv2022

ContrastVAE: Contrastive Variational AutoEncoder for Sequential Recommendation

Aiming at exploiting the rich information in user behaviour sequences, sequential recommendation has been widely adopted in real-world recommender systems. However, current methods suffer from the following issues: 1) sparsity of user-item interactions, 2) uncertainty of sequential records, 3) long-tail items. In this paper, we propose to incorporate contrastive learning into the framework of Variational AutoEncoders to address these challenges simultaneously. Firstly, we introduce ContrastELBO, a novel training objective that extends the conventional single-view ELBO to two-view case and theoretically builds a connection between VAE and contrastive learning from a two-view perspective. Then we propose Contrastive Variational AutoEncoder (ContrastVAE in short), a two-branched VAE model with contrastive regularization as an embodiment of ContrastELBO for sequential recommendation. We further introduce two simple yet effective augmentation strategies named model augmentation and variational augmentation to create a second view of a sequence and thus making contrastive learning possible. Experiments on four benchmark datasets demonstrate the effectiveness of ContrastVAE and the proposed augmentation methods. Codes are available at https://github.com/YuWang-1024/ContrastVAE

cs.IR↗

arXiv2022

Uncertainty-Aware Mixed-Variable Machine Learning for Materials Design

Data-driven design shows the promise of accelerating materials discovery but is challenging due to the prohibitive cost of searching the vast design space of chemistry, structure, and synthesis methods. Bayesian Optimization (BO) employs uncertainty-aware machine learning models to select promising designs to evaluate, hence reducing the cost. However, BO with mixed numerical and categorical variables, which is of particular interest in materials design, has not been well studied. In this work, we survey frequentist and Bayesian approaches to uncertainty quantification of machine learning with mixed variables. We then conduct a systematic comparative study of their performances in BO using a popular representative model from each group, the random forest-based Lolo model (frequentist) and the latent variable Gaussian process model (Bayesian). We examine the efficacy of the two models in the optimization of mathematical functions, as well as properties of structural and functional materials, where we observe performance differences as related to problem dimensionality and complexity. By investigating the machine learning models' predictive and uncertainty estimation capabilities, we provide interpretations of the observed performance differences. Our results provide practical guidance on choosing between frequentist and Bayesian uncertainty-aware machine learning models for mixed-variable BO in materials design.

stat.ML↗

arXiv2022

Towards Open-World Recommendation: An Inductive Model-based Collaborative Filtering Approach

Recommendation models can effectively estimate underlying user interests and predict one's future behaviors by factorizing an observed user-item rating matrix into products of two sets of latent factors. However, the user-specific embedding factors can only be learned in a transductive way, making it difficult to handle new users on-the-fly. In this paper, we propose an inductive collaborative filtering framework that contains two representation models. The first model follows conventional matrix factorization which factorizes a group of key users' rating matrix to obtain meta latents. The second model resorts to attention-based structure learning that estimates hidden relations from query to key users and learns to leverage meta latents to inductively compute embeddings for query users via neural message passing. Our model enables inductive representation learning for users and meanwhile guarantees equivalent representation capacity as matrix factorization. Experiments demonstrate that our model achieves promising results for recommendation on few-shot users with limited training ratings and new unseen users which are commonly encountered in open-world recommender systems.

cs.IR↗

arXiv2022

Heuristic Adaptability to Input Dynamics for SpMM on GPUs

Sparse Matrix-Matrix Multiplication (SpMM) has served as fundamental components in various domains. Many previous studies exploit GPUs for SpMM acceleration because GPUs provide high bandwidth and parallelism. We point out that a static design does not always improve the performance of SpMM on different input data (e.g., >85\% performance loss with a single algorithm). In this paper, we consider the challenge of input dynamics from a novel auto-tuning perspective, while following issues remain to be solved: (1) Orthogonal design principles considering sparsity. Orthogonal design principles for such a sparse problem should be extracted to form different algorithms, and further used for performance tuning. (2) Nontrivial implementations in the algorithm space. Combining orthogonal design principles to create new algorithms needs to tackle with new challenges like thread race handling. (3) Heuristic adaptability to input dynamics. The heuristic adaptability is required to dynamically optimize code for input dynamics. To tackle these challenges, we first propose a novel three-loop model to extract orthogonal design principles for SpMM on GPUs. The model not only covers previous SpMM designs, but also comes up with new designs absent from previous studies. We propose techniques like conditional reduction to implement algorithms missing in previous studies. We further propose DA-SpMM, a Data-Aware heuristic GPU kernel for SpMM. DA-SpMM adaptively optimizes code considering input dynamics. Extensive experimental results show that, DA-SpMM achieves 1.26x~1.37x speedup compared with the best NVIDIA cuSPARSE algorithm on average, and brings up to 5.59x end-to-end speedup to applications like Graph Neural Networks.

cs.AR↗

arXiv2021

From Canonical Correlation Analysis to Self-supervised Graph Neural Networks

We introduce a conceptually simple yet effective model for self-supervised representation learning with graph data. It follows the previous methods that generate two views of an input graph through data augmentation. However, unlike contrastive methods that focus on instance-level discrimination, we optimize an innovative feature-level objective inspired by classical Canonical Correlation Analysis. Compared with other works, our approach requires none of the parameterized mutual information estimator, additional projector, asymmetric structures, and most importantly, negative samples which can be costly. We show that the new objective essentially 1) aims at discarding augmentation-variant information by learning invariant representations, and 2) can prevent degenerated solutions by decorrelating features in different dimensions. Our theoretical analysis further provides an understanding for the new objective which can be equivalently seen as an instantiation of the Information Bottleneck Principle under the self-supervised setting. Despite its simplicity, our method performs competitively on seven public graph datasets. The code is available at: https://github.com/hengruizhang98/CCA-SSG.

cs.LG↗

arXiv2021

Understanding GNN Computational Graph: A Coordinated Computation, IO, and Memory Perspective

Graph Neural Networks (GNNs) have been widely used in various domains, and GNNs with sophisticated computational graph lead to higher latency and larger memory consumption. Optimizing the GNN computational graph suffers from: (1) Redundant neural operator computation. The same data are propagated through the graph structure to perform the same neural operation multiple times in GNNs, leading to redundant computation which accounts for 92.4% of total operators. (2) Inconsistent thread mapping. Efficient thread mapping schemes for vertex-centric and edge-centric operators are different. This inconsistency prohibits operator fusion to reduce memory IO. (3) Excessive intermediate data. For GNN training which is usually performed concurrently with inference, intermediate data must be stored for the backward pass, consuming 91.9% of the total memory requirement. To tackle these challenges, we propose following designs to optimize the GNN computational graph from a novel coordinated computation, IO, and memory perspective: (1) Propagation-postponed operator reorganization. We reorganize operators to perform neural operations before the propagation, thus the redundant computation is eliminated. (2) Unified thread mapping for fusion. We propose a unified thread mapping scheme for both vertex- and edge-centric operators to enable fusion and reduce IO. (3) Intermediate data recomputation. Intermediate data are recomputed during the backward pass to reduce the total memory consumption. Extensive experimental results on three typical GNN models show that, we achieve up to 2.75x end-to-end speedup, 6.89x less memory IO, and 7.73x less memory consumption over state-of-the-art frameworks.

cs.LG↗

arXiv2021

Super Odometry: IMU-centric LiDAR-Visual-Inertial Estimator for Challenging Environments

We propose Super Odometry, a high-precision multi-modal sensor fusion framework, providing a simple but effective way to fuse multiple sensors such as LiDAR, camera, and IMU sensors and achieve robust state estimation in perceptually-degraded environments. Different from traditional sensor-fusion methods, Super Odometry employs an IMU-centric data processing pipeline, which combines the advantages of loosely coupled methods with tightly coupled methods and recovers motion in a coarse-to-fine manner. The proposed framework is composed of three parts: IMU odometry, visual-inertial odometry, and laser-inertial odometry. The visual-inertial odometry and laser-inertial odometry provide the pose prior to constrain the IMU bias and receive the motion prediction from IMU odometry. To ensure high performance in real-time, we apply a dynamic octree that only consumes 10 % of the running time compared with a static KD-tree. The proposed system was deployed on drones and ground robots, as part of Team Explorer's effort to the DARPA Subterranean Challenge where the team won $1^{st}$ and $2^{nd}$ place in the Tunnel and Urban Circuits, respectively.

cs.RO↗

arXiv2021

Machine Learning for Electronic Design Automation: A Survey

With the down-scaling of CMOS technology, the design complexity of very large-scale integrated (VLSI) is increasing. Although the application of machine learning (ML) techniques in electronic design automation (EDA) can trace its history back to the 90s, the recent breakthrough of ML and the increasing complexity of EDA tasks have aroused more interests in incorporating ML to solve EDA tasks. In this paper, we present a comprehensive review of existing ML for EDA studies, organized following the EDA hierarchy.

eess.SP↗

arXiv2020

TP-TIO: A Robust Thermal-Inertial Odometry with Deep ThermalPoint

To achieve robust motion estimation in visually degraded environments, thermal odometry has been an attraction in the robotics community. However, most thermal odometry methods are purely based on classical feature extractors, which is difficult to establish robust correspondences in successive frames due to sudden photometric changes and large thermal noise. To solve this problem, we propose ThermalPoint, a lightweight feature detection network specifically tailored for producing keypoints on thermal images, providing notable anti-noise improvements compared with other state-of-the-art methods. After that, we combine ThermalPoint with a novel radiometric feature tracking method, which directly makes use of full radiometric data and establishes reliable correspondences between sequential frames. Finally, taking advantage of an optimization-based visual-inertial framework, a deep feature-based thermal-inertial odometry (TP-TIO) framework is proposed and evaluated thoroughly in various visually degraded environments. Experiments show that our method outperforms state-of-the-art visual and laser odometry methods in smoke-filled environments and achieves competitive accuracy in normal environments.

cs.RO↗

arXiv2019

Dual Graph Attention Networks for Deep Latent Representation of Multifaceted Social Effects in Recommender Systems

Social recommendation leverages social information to solve data sparsity and cold-start problems in traditional collaborative filtering methods. However, most existing models assume that social effects from friend users are static and under the forms of constant weights or fixed constraints. To relax this strong assumption, in this paper, we propose dual graph attention networks to collaboratively learn representations for two-fold social effects, where one is modeled by a user-specific attention weight and the other is modeled by a dynamic and context-aware attention weight. We also extend the social effects in user domain to item domain, so that information from related items can be leveraged to further alleviate the data sparsity problem. Furthermore, considering that different social effects in two domains could interact with each other and jointly influence user preferences for items, we propose a new policy-based fusion strategy based on contextual multi-armed bandit to weigh interactions of various social effects. Experiments on one benchmark dataset and a commercial dataset verify the efficacy of the key components in our model. The results show that our model achieves great improvement for recommendation accuracy compared with other state-of-the-art social recommendation methods.

cs.IR↗