arXiv subjects

Yu Rong

Publications and source records attributed to Yu Rong.

At least 145 records · Page 8Linked to original sources

arXiv2022

DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations

AI-aided drug discovery (AIDD) is gaining increasing popularity due to its promise of making the search for new pharmaceuticals quicker, cheaper and more efficient. In spite of its extensive use in many fields, such as ADMET prediction, virtual screening, protein folding and generative chemistry, little has been explored in terms of the out-of-distribution (OOD) learning problem with \emph{noise}, which is inevitable in real world AIDD applications. In this work, we present DrugOOD, a systematic OOD dataset curator and benchmark for AI-aided drug discovery, which comes with an open-source Python package that fully automates the data curation and OOD benchmarking processes. We focus on one of the most crucial problems in AIDD: drug target binding affinity prediction, which involves both macromolecule (protein target) and small-molecule (drug compound). In contrast to only providing fixed datasets, DrugOOD offers automated dataset curator with user-friendly customization scripts, rich domain annotations aligned with biochemistry knowledge, realistic noise annotations and rigorous benchmarking of state-of-the-art OOD algorithms. Since the molecular data is often modeled as irregular graphs using graph neural network (GNN) backbones, DrugOOD also serves as a valuable testbed for \emph{graph OOD learning} problems. Extensive empirical studies have shown a significant performance gap between in-distribution and out-of-distribution experiments, which highlights the need to develop better schemes that can allow for OOD generalization under noise for AIDD.

cs.LG↗

arXiv2022

A Cooperative-Competitive Multi-Agent Framework for Auto-bidding in Online Advertising

In online advertising, auto-bidding has become an essential tool for advertisers to optimize their preferred ad performance metrics by simply expressing high-level campaign objectives and constraints. Previous works designed auto-bidding tools from the view of single-agent, without modeling the mutual influence between agents. In this paper, we instead consider this problem from a distributed multi-agent perspective, and propose a general $\underline{M}$ulti-$\underline{A}$gent reinforcement learning framework for $\underline{A}$uto-$\underline{B}$idding, namely MAAB, to learn the auto-bidding strategies. First, we investigate the competition and cooperation relation among auto-bidding agents, and propose a temperature-regularized credit assignment to establish a mixed cooperative-competitive paradigm. By carefully making a competition and cooperation trade-off among agents, we can reach an equilibrium state that guarantees not only individual advertiser's utility but also the system performance (i.e., social welfare). Second, to avoid the potential collusion behaviors of bidding low prices underlying the cooperation, we further propose bar agents to set a personalized bidding bar for each agent, and then alleviate the revenue degradation due to the cooperation. Third, to deploy MAAB in the large-scale advertising system with millions of advertisers, we propose a mean-field approach. By grouping advertisers with the same objective as a mean auto-bidding agent, the interactions among the large-scale advertisers are greatly simplified, making it practical to train MAAB efficiently. Extensive experiments on the offline industrial dataset and Alibaba advertising platform demonstrate that our approach outperforms several baseline methods in terms of social welfare and revenue.

cs.MA↗

arXiv2021

Graph Convolutional Module for Temporal Action Localization in Videos

Temporal action localization has long been researched in computer vision. Existing state-of-the-art action localization methods divide each video into multiple action units (i.e., proposals in two-stage methods and segments in one-stage methods) and then perform action recognition/regression on each of them individually, without explicitly exploiting their relations during learning. In this paper, we claim that the relations between action units play an important role in action localization, and a more powerful action detector should not only capture the local content of each action unit but also allow a wider field of view on the context related to it. To this end, we propose a general graph convolutional module (GCM) that can be easily plugged into existing action localization methods, including two-stage and one-stage paradigms. To be specific, we first construct a graph, where each action unit is represented as a node and their relations between two action units as an edge. Here, we use two types of relations, one for capturing the temporal connections between different action units, and the other one for characterizing their semantic relationship. Particularly for the temporal connections in two-stage methods, we further explore two different kinds of edges, one connecting the overlapping action units and the other one connecting surrounding but disjointed units. Upon the graph we built, we then apply graph convolutional networks (GCNs) to model the relations among different action units, which is able to learn more informative representations to enhance action localization. Experimental results show that our GCM consistently improves the performance of existing action localization methods, including two-stage methods (e.g., CBR and R-C3D) and one-stage methods (e.g., D-SSAD), verifying the generality and effectiveness of our GCM.

cs.CV↗

arXiv2021

Monocular 3D Reconstruction of Interacting Hands via Collision-Aware Factorized Refinements

3D interacting hand reconstruction is essential to facilitate human-machine interaction and human behaviors understanding. Previous works in this field either rely on auxiliary inputs such as depth images or they can only handle a single hand if monocular single RGB images are used. Single-hand methods tend to generate collided hand meshes, when applied to closely interacting hands, since they cannot model the interactions between two hands explicitly. In this paper, we make the first attempt to reconstruct 3D interacting hands from monocular single RGB images. Our method can generate 3D hand meshes with both precise 3D poses and minimal collisions. This is made possible via a two-stage framework. Specifically, the first stage adopts a convolutional neural network to generate coarse predictions that tolerate collisions but encourage pose-accurate hand meshes. The second stage progressively ameliorates the collisions through a series of factorized refinements while retaining the preciseness of 3D poses. We carefully investigate potential implementations for the factorized refinement, considering the trade-off between efficiency and accuracy. Extensive quantitative and qualitative results on large-scale datasets such as InterHand2.6M demonstrate the effectiveness of the proposed approach.

cs.CV↗

arXiv2021

The Formation and Evolution of Massive Galaxies

The discovery of massive galaxies at high redshifts, especially the passive ones, poses a big challenge for the current standard galaxy formation models. Here we use the semi-analytic galaxy formation model developed by Henriques et al. to explore the formation and evolution of massive galaxies (MGs, stellar-mass $M_{*}> 10^{11}$ M$_{\odot}$). Different from previous works, we focus on the ones just formed (e.g. just reach $\simeq 10^{11}$ M$_{\odot}$). We find that most of the MGs are formed around $z=0.6$, with the earliest formation at $z>4$. Interestingly, although most of the MGs in the local Universe are passive, we find that only $13\%$ of the MGs are quenched at the formation time. Most of the quenched MGs at formation already hosts a very massive supermassive black hole (SMBH) which could power the very effective AGN feedback. For the star-forming MGs, the ones with more massive SMBH prefer to quench in shorter timescales; in particular, those with $M_{\textrm{SMBH}} > 10^{7.5}$ M$_{\odot}$ have a quenching timescale of $\sim 0.5$ Gyr and the characteristic $M_{\textrm{SMBH}}$ depends on the chosen stellar mass threshold in the definition of MGs as a result of their co-evolution. We also find that the "in-situ" star formation dominates the stellar mass growth of MGs until they are formed. Over the whole redshift range, we find the quiescent MGs prefer to stay in more massive dark matter halos, and have more massive SMBH and less cold gas masses. Our results provide a new angle on the whole life of the growth of MGs in the Universe.

astro-ph.GA↗

arXiv2021

VoteHMR: Occlusion-Aware Voting Network for Robust 3D Human Mesh Recovery from Partial Point Clouds

3D human mesh recovery from point clouds is essential for various tasks, including AR/VR and human behavior understanding. Previous works in this field either require high-quality 3D human scans or sequential point clouds, which cannot be easily applied to low-quality 3D scans captured by consumer-level depth sensors. In this paper, we make the first attempt to reconstruct reliable 3D human shapes from single-frame partial point clouds.To achieve this, we propose an end-to-end learnable method, named VoteHMR. The core of VoteHMR is a novel occlusion-aware voting network that can first reliably produce visible joint-level features from the input partial point clouds, and then complete the joint-level features through the kinematic tree of the human skeleton. Compared with holistic features used by previous works, the joint-level features can not only effectively encode the human geometry information but also be robust to noisy inputs with self-occlusions and missing areas. By exploiting the rich complementary clues from the joint-level features and global features from the input point clouds, the proposed method encourages reliable and disentangled parameter predictions for statistical 3D human models, such as SMPL. The proposed method achieves state-of-the-art performances on two large-scale datasets, namely SURREAL and DFAUST. Furthermore, VoteHMR also demonstrates superior generalization ability on real-world datasets, such as Berkeley MHAD.

cs.CV↗

arXiv2021

FedGraphNN: A Federated Learning System and Benchmark for Graph Neural Networks

Graph Neural Network (GNN) research is rapidly growing thanks to the capacity of GNNs in learning distributed representations from graph-structured data. However, centralizing a massive amount of real-world graph data for GNN training is prohibitive due to privacy concerns, regulation restrictions, and commercial competitions. Federated learning (FL), a trending distributed learning paradigm, provides possibilities to solve this challenge while preserving data privacy. Despite recent advances in vision and language domains, there is no suitable platform for the FL of GNNs. To this end, we introduce FedGraphNN, an open FL benchmark system that can facilitate research on federated GNNs. FedGraphNN is built on a unified formulation of graph FL and contains a wide range of datasets from different domains, popular GNN models, and FL algorithms, with secure and efficient system support. Particularly for the datasets, we collect, preprocess, and partition 36 datasets from 7 domains, including both publicly available ones and specifically obtained ones such as hERG and Tencent. Our empirical analysis showcases the utility of our benchmark system, while exposing significant challenges in graph FL: federated GNNs perform worse in most datasets with a non-IID split than centralized GNNs; the GNN model that attains the best result in the centralized setting may not maintain its advantage in the FL setting. These results imply that more research efforts are needed to unravel the mystery behind federated GNNs. Moreover, our system performance analysis demonstrates that the FedGraphNN system is computationally efficient and secure to large-scale graphs datasets. We maintain the source code at https://github.com/FedML-AI/FedGraphNN.

cs.LG↗

arXiv2021

FrankMocap: A Monocular 3D Whole-Body Pose Estimation System via Regression and Integration

Most existing monocular 3D pose estimation approaches only focus on a single body part, neglecting the fact that the essential nuance of human motion is conveyed through a concert of subtle movements of face, hands, and body. In this paper, we present FrankMocap, a fast and accurate whole-body 3D pose estimation system that can produce 3D face, hands, and body simultaneously from in-the-wild monocular images. The core idea of FrankMocap is its modular design: We first run 3D pose regression methods for face, hands, and body independently, followed by composing the regression outputs via an integration module. The separate regression modules allow us to take full advantage of their state-of-the-art performances without compromising the original accuracy and reliability in practice. We develop three different integration modules that trade off between latency and accuracy. All of them are capable of providing simple yet effective solutions to unify the separate outputs into seamless whole-body pose estimation results. We quantitatively and qualitatively demonstrate that our modularized system outperforms both the optimization-based and end-to-end methods of estimating whole-body pose.

cs.CV↗

arXiv2021

Spectral Graph Attention Network with Fast Eigen-approximation

Variants of Graph Neural Networks (GNNs) for representation learning have been proposed recently and achieved fruitful results in various fields. Among them, Graph Attention Network (GAT) first employs a self-attention strategy to learn attention weights for each edge in the spatial domain. However, learning the attentions over edges can only focus on the local information of graphs and greatly increases the computational costs. In this paper, we first introduce the attention mechanism in the spectral domain of graphs and present Spectral Graph Attention Network (SpGAT) that learns representations for different frequency components regarding weighted filters and graph wavelets bases. In this way, SpGAT can better capture global patterns of graphs in an efficient manner with much fewer learned parameters than that of GAT. Further, to reduce the computational cost of SpGAT brought by the eigen-decomposition, we propose a fast approximation variant SpGAT-Cheby. We thoroughly evaluate the performance of SpGAT and SpGAT-Cheby in semi-supervised node classification tasks and verify the effectiveness of the learned attentions in the spectral domain.

cs.LG↗

arXiv2021

Exploring Robustness of Unsupervised Domain Adaptation in Semantic Segmentation

Recent studies imply that deep neural networks are vulnerable to adversarial examples -- inputs with a slight but intentional perturbation are incorrectly classified by the network. Such vulnerability makes it risky for some security-related applications (e.g., semantic segmentation in autonomous cars) and triggers tremendous concerns on the model reliability. For the first time, we comprehensively evaluate the robustness of existing UDA methods and propose a robust UDA approach. It is rooted in two observations: (i) the robustness of UDA methods in semantic segmentation remains unexplored, which pose a security concern in this field; and (ii) although commonly used self-supervision (e.g., rotation and jigsaw) benefits image tasks such as classification and recognition, they fail to provide the critical supervision signals that could learn discriminative representation for segmentation tasks. These observations motivate us to propose adversarial self-supervision UDA (or ASSUDA) that maximizes the agreement between clean images and their adversarial examples by a contrastive loss in the output space. Extensive empirical studies on commonly used benchmarks demonstrate that ASSUDA is resistant to adversarial attacks.

cs.CV↗

arXiv2021

Neural Auction: End-to-End Learning of Auction Mechanisms for E-Commerce Advertising

In e-commerce advertising, it is crucial to jointly consider various performance metrics, e.g., user experience, advertiser utility, and platform revenue. Traditional auction mechanisms, such as GSP and VCG auctions, can be suboptimal due to their fixed allocation rules to optimize a single performance metric (e.g., revenue or social welfare). Recently, data-driven auctions, learned directly from auction outcomes to optimize multiple performance metrics, have attracted increasing research interests. However, the procedure of auction mechanisms involves various discrete calculation operations, making it challenging to be compatible with continuous optimization pipelines in machine learning. In this paper, we design \underline{D}eep \underline{N}eural \underline{A}uctions (DNAs) to enable end-to-end auction learning by proposing a differentiable model to relax the discrete sorting operation, a key component in auctions. We optimize the performance metrics by developing deep models to efficiently extract contexts from auctions, providing rich features for auction design. We further integrate the game theoretical conditions within the model design, to guarantee the stability of the auctions. DNAs have been successfully deployed in the e-commerce advertising system at Taobao. Experimental evaluation results on both large-scale data set as well as online A/B test demonstrated that DNAs significantly outperformed other mechanisms widely adopted in industry.

cs.GT↗

arXiv2021

Learning Diverse-Structured Networks for Adversarial Robustness

In adversarial training (AT), the main focus has been the objective and optimizer while the model has been less studied, so that the models being used are still those classic ones in standard training (ST). Classic network architectures (NAs) are generally worse than searched NAs in ST, which should be the same in AT. In this paper, we argue that NA and AT cannot be handled independently, since given a dataset, the optimal NA in ST would be no longer optimal in AT. That being said, AT is time-consuming itself; if we directly search NAs in AT over large search spaces, the computation will be practically infeasible. Thus, we propose a diverse-structured network (DS-Net), to significantly reduce the size of the search space: instead of low-level operations, we only consider predefined atomic blocks, where an atomic block is a time-tested building block like the residual block. There are only a few atomic blocks and thus we can weight all atomic blocks rather than find the best one in a searched block of DS-Net, which is an essential trade-off between exploring diverse structures and exploiting the best structures. Empirical results demonstrate the advantages of DS-Net, i.e., weighting the atomic blocks.

cs.LG↗

arXiv2021

On Self-Distilling Graph Neural Network

Recently, the teacher-student knowledge distillation framework has demonstrated its potential in training Graph Neural Networks (GNNs). However, due to the difficulty of training over-parameterized GNN models, one may not easily obtain a satisfactory teacher model for distillation. Furthermore, the inefficient training process of teacher-student knowledge distillation also impedes its applications in GNN models. In this paper, we propose the first teacher-free knowledge distillation method for GNNs, termed GNN Self-Distillation (GNN-SD), that serves as a drop-in replacement of the standard training process. The method is built upon the proposed neighborhood discrepancy rate (NDR), which quantifies the non-smoothness of the embedded graph in an efficient way. Based on this metric, we propose the adaptive discrepancy retaining (ADR) regularizer to empower the transferability of knowledge that maintains high neighborhood discrepancy across GNN layers. We also summarize a generic GNN-SD framework that could be exploited to induce other distillation strategies. Experiments further prove the effectiveness and generalization of our approach, as it brings: 1) state-of-the-art GNN distillation performance with less training cost, 2) consistent and considerable performance enhancement for various popular backbones.

cs.LG↗

arXiv2021

Towards Feature-free TSP Solver Selection: A Deep Learning Approach

The Travelling Salesman Problem (TSP) is a classical NP-hard problem and has broad applications in many disciplines and industries. In a large scale location-based services system, users issue TSP queries concurrently, where a TSP query is a TSP instance with $n$ points. In the literature, many advanced TSP solvers are developed to find high-quality solutions. Such solvers can solve some TSP instances efficiently but may take an extremely long time for some other instances. Due to the diversity of TSP instances, it is well-known that there exists no universal best solver dominating all other solvers on all possible TSP instances. To solve TSP efficiently, in addition to developing new TSP solvers, it needs to find a per-instance solver for each TSP instance, which is known as the TSP solver selection problem. In this paper, for the first time, we propose a deep learning framework, \CTAS, for TSP solver selection in an end-to-end manner. Specifically, \CTAS exploits deep convolutional neural networks to extract informative features from TSP instances and involves data argumentation strategies to handle the scarcity of labeled TSP instances. Moreover, to support large scale TSP solver selection, we construct a challenging TSP benchmark dataset with 6,000 instances, which is known as the largest TSP benchmark. Our \CTAS achieves over 2$\times$ speedup of the average running time, comparing the single best solver, and outperforms the state-of-the-art statistical models.

cs.AI↗

arXiv2021

Hierarchical Graph Capsule Network

Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in capturing the hierarchical graph representation which plays an important role in graph classification. In this paper, we innovatively propose hierarchical graph capsule network (HGCN) that can jointly learn node embeddings and extract graph hierarchies. Specifically, disentangled graph capsules are established by identifying heterogeneous factors underlying each node, such that their instantiation parameters represent different properties of the same entity. To learn the hierarchical representation, HGCN characterizes the part-whole relationship between lower-level capsules (part) and higher-level capsules (whole) by explicitly considering the structure information among the parts. Experimental studies demonstrate the effectiveness of HGCN and the contribution of each component.

cs.LG↗

arXiv2021

Recognizing Predictive Substructures with Subgraph Information Bottleneck

The emergence of Graph Convolutional Network (GCN) has greatly boosted the progress of graph learning. However, two disturbing factors, noise and redundancy in graph data, and lack of interpretation for prediction results, impede further development of GCN. One solution is to recognize a predictive yet compressed subgraph to get rid of the noise and redundancy and obtain the interpretable part of the graph. This setting of subgraph is similar to the information bottleneck (IB) principle, which is less studied on graph-structured data and GCN. Inspired by the IB principle, we propose a novel subgraph information bottleneck (SIB) framework to recognize such subgraphs, named IB-subgraph. However, the intractability of mutual information and the discrete nature of graph data makes the objective of SIB notoriously hard to optimize. To this end, we introduce a bilevel optimization scheme coupled with a mutual information estimator for irregular graphs. Moreover, we propose a continuous relaxation for subgraph selection with a connectivity loss for stabilization. We further theoretically prove the error bound of our estimation scheme for mutual information and the noise-invariant nature of IB-subgraph. Extensive experiments on graph learning and large-scale point cloud tasks demonstrate the superior property of IB-subgraph.

cs.LG↗

arXiv2021

Diversified Multiscale Graph Learning with Graph Self-Correction

Though the multiscale graph learning techniques have enabled advanced feature extraction frameworks, the classic ensemble strategy may show inferior performance while encountering the high homogeneity of the learnt representation, which is caused by the nature of existing graph pooling methods. To cope with this issue, we propose a diversified multiscale graph learning model equipped with two core ingredients: a graph self-correction (GSC) mechanism to generate informative embedded graphs, and a diversity boosting regularizer (DBR) to achieve a comprehensive characterization of the input graph. The proposed GSC mechanism compensates the pooled graph with the lost information during the graph pooling process by feeding back the estimated residual graph, which serves as a plug-in component for popular graph pooling methods. Meanwhile, pooling methods enhanced with the GSC procedure encourage the discrepancy of node embeddings, and thus it contributes to the success of ensemble learning strategy. The proposed DBR instead enhances the ensemble diversity at the graph-level embeddings by leveraging the interaction among individual classifiers. Extensive experiments on popular graph classification benchmarks show that the proposed GSC mechanism leads to significant improvements over state-of-the-art graph pooling methods. Moreover, the ensemble multiscale graph learning models achieve superior enhancement by combining both GSC and DBR.

cs.LG↗

arXiv2021

Towards Expectation-Maximization by SQL in RDBMS

Integrating machine learning techniques into RDBMSs is an important task since there are many real applications that require modeling (e.g., business intelligence, strategic analysis) as well as querying data in RDBMSs. In this paper, we provide an SQL solution that has the potential to support different machine learning modelings. As an example, we study how to support unsupervised probabilistic modeling, that has a wide range of applications in clustering, density estimation and data summarization, and focus on Expectation-Maximization (EM) algorithms, which is a general technique for finding maximum likelihood estimators. To train a model by EM, it needs to update the model parameters by an E-step and an M-step in a while-loop iteratively until it converges to a level controled by some threshold or repeats a certain number of iterations. To support EM in RDBMSs, we show our answers to the matrix/vectors representations in RDBMSs, the relational algebra operations to support the linear algebra operations required by EM, parameters update by relational algebra, and the support of a while-loop. It is important to note that the SQL'99 recursion cannot be used to handle such a while-loop since the M-step is non-monotonic. In addition, assume that a model has been trained by an EM algorithm, we further design an automatic in-database model maintenance mechanism to maintain the model when the underlying training data changes.We have conducted experimental studies and will report our findings in this paper.

cs.DB↗