Xu Zhao

Xuan Zhang, Limei Wang, Jacob Helwig et al. · cambridge, mit

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This work aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Yongqi An, Xu Zhao, Tao Yu et al.

Background subtraction (BGS) aims to extract all moving objects in the video frames to obtain binary foreground segmentation masks. Deep learning has been widely used in this field. Compared with supervised-based BGS methods, unsupervised methods have better generalization. However, previous unsupervised deep learning BGS algorithms perform poorly in sophisticated scenarios such as shadows or night lights, and they cannot detect objects outside the pre-defined categories. In this work, we propose an unsupervised BGS algorithm based on zero-shot object detection called Zero-shot Background Subtraction (ZBS). The proposed method fully utilizes the advantages of zero-shot object detection to build the open-vocabulary instance-level background model. Based on it, the foreground can be effectively extracted by comparing the detection results of new frames with the background model. ZBS performs well for sophisticated scenarios, and it has rich and extensible categories. Furthermore, our method can easily generalize to other tasks, such as abandoned object detection in unseen environments. We experimentally show that ZBS surpasses state-of-the-art unsupervised BGS methods by 4.70% F-Measure on the CDnet 2014 dataset. The code is released at https://github.com/CASIA-IVA-Lab/ZBS.

Yueming Hao, Xu Zhao, Bin Bao et al.

Deep learning (DL) has been a revolutionary technique in various domains. To facilitate the model development and deployment, many deep learning frameworks are proposed, among which PyTorch is one of the most popular solutions. The performance of ecosystem around PyTorch is critically important, which saves the costs of training models and reduces the response time of model inferences. In this paper, we propose TorchBench, a novel benchmark suite to study the performance of PyTorch software stack. Unlike existing benchmark suites, TorchBench encloses many representative models, covering a large PyTorch API surface. TorchBench is able to comprehensively characterize the performance of the PyTorch software stack, guiding the performance optimization across models, PyTorch framework, and GPU libraries. We show two practical use cases of TorchBench. (1) We profile TorchBench to identify GPU performance inefficiencies in PyTorch. We are able to optimize many performance bugs and upstream patches to the official PyTorch repository. (2) We integrate TorchBench into PyTorch continuous integration system. We are able to identify performance regression in multiple daily code checkins to prevent PyTorch repository from introducing performance bugs. TorchBench is open source and keeps evolving.

Shengchao Liu, Yanjing Li, Zhuoxinran Li et al.

Current AI-assisted protein design mainly utilizes protein sequential and structural information. Meanwhile, there exists tremendous knowledge curated by humans in the text format describing proteins' high-level functionalities. Yet, whether the incorporation of such text data can help protein design tasks has not been explored. To bridge this gap, we propose ProteinDT, a multi-modal framework that leverages textual descriptions for protein design. ProteinDT consists of three subsequent steps: ProteinCLAP which aligns the representation of two modalities, a facilitator that generates the protein representation from the text modality, and a decoder that creates the protein sequences from the representation. To train ProteinDT, we construct a large dataset, SwissProtCLAP, with 441K text and protein pairs. We quantitatively verify the effectiveness of ProteinDT on three challenging tasks: (1) over 90% accuracy for text-guided protein generation; (2) best hit ratio on 12 zero-shot text-guided protein editing tasks; (3) superior performance on four out of six protein property prediction benchmarks.

Shuming Liu, Mengmeng Xu, Chen Zhao et al.

Temporal action detection (TAD) with end-to-end training often suffers from the pain of huge demand for computing resources due to long video duration. In this work, we propose an efficient temporal action detector (ETAD) that can train directly from video frames with extremely low GPU memory consumption. Our main idea is to minimize and balance the heavy computation among features and gradients in each training iteration. We propose to sequentially forward the snippet frame through the video encoder, and backward only a small necessary portion of gradients to update the encoder. To further alleviate the computational redundancy in training, we propose to dynamically sample only a small subset of proposals during training. Moreover, various sampling strategies and ratios are studied for both the encoder and detector. ETAD achieves state-of-the-art performance on TAD benchmarks with remarkable efficiency. On ActivityNet-1.3, training ETAD in 18 hours can reach 38.25% average mAP with only 1.3 GB memory consumption per video under end-to-end training. Our code will be publicly released.

Ke Liao, Wei Wang, Armagan Elibol et al.

Machine learning has been widely used in healthcare applications to approximate complex models, for clinical diagnosis, prognosis, and treatment. As deep learning has the outstanding ability to extract information from time series, its true capabilities on sparse, irregularly sampled, multivariate, and imbalanced physiological data are not yet fully explored. In this paper, we systematically examine the performance of machine learning models for the clinical prediction task based on the EHR, especially physiological time series. We choose Physionet 2019 challenge public dataset to predict Sepsis outcomes in ICU units. Ten baseline machine learning models are compared, including 3 deep learning methods and 7 non-deep learning methods, commonly used in the clinical prediction domain. Nine evaluation metrics with specific clinical implications are used to assess the performance of models. Besides, we sub-sample training dataset sizes and use learning curve fit to investigate the impact of the training dataset size on the performance of the machine learning models. We also propose the general pre-processing method for the physiology time-series data and use Dice Loss to deal with the dataset imbalanced problem. The results show that deep learning indeed outperforms non-deep learning, but with certain conditions: firstly, evaluating with some particular evaluation metrics (AUROC, AUPRC, Sensitivity, and FNR), but not others; secondly, the training dataset size is large enough (with an estimation of a magnitude of thousands).

Zhaowen Li, Xu Zhao, Peigeng Ding et al.

Recent researches indicate that utilizing the frequency information of input data can enhance the performance of networks. However, the existing popular convolutional structure is not designed specifically for utilizing the frequency information contained in datasets. In this paper, we propose a novel and effective module, named FreConv (frequency branch-and-integration convolution), to replace the vanilla convolution. FreConv adopts a dual-branch architecture to extract and integrate high- and low-frequency information. In the high-frequency branch, a derivative-filter-like architecture is designed to extract the high-frequency information while a light extractor is employed in the low-frequency branch because the low-frequency information is usually redundant. FreConv is able to exploit the frequency information of input data in a more reasonable way to enhance feature representation ability and reduce the memory and computational cost significantly. Without any bells and whistles, experimental results on various tasks demonstrate that FreConv-equipped networks consistently outperform state-of-the-art baselines.

Yiming Bao, Xu Zhao, Dahong Qian

There exist challenging problems in 3D human pose estimation mission, such as poor performance caused by occlusion and self-occlusion. Recently, IMU-vision sensor fusion is regarded as valuable for solving these problems. However, previous researches on the fusion of IMU and vision data, which is heterogeneous, fail to adequately utilize either IMU raw data or reliable high-level vision features. To facilitate a more efficient sensor fusion, in this work we propose a framework called \emph{FusePose} under a parametric human kinematic model. Specifically, we aggregate different information of IMU or vision data and introduce three distinctive sensor fusion approaches: NaiveFuse, KineFuse and AdaDeepFuse. NaiveFuse servers as a basic approach that only fuses simplified IMU data and estimated 3D pose in euclidean space. While in kinematic space, KineFuse is able to integrate the calibrated and aligned IMU raw data with converted 3D pose parameters. AdaDeepFuse further develops this kinematical fusion process to an adaptive and end-to-end trainable manner. Comprehensive experiments with ablation studies demonstrate the rationality and superiority of the proposed framework. The performance of 3D human pose estimation is improved compared to the baseline result. On Total Capture dataset, KineFuse surpasses previous state-of-the-art which uses IMU only for testing by 8.6\%. AdaDeepFuse surpasses state-of-the-art which uses IMU for both training and testing by 8.5\%. Moreover, we validate the generalization capability of our framework through experiments on Human3.6M dataset.

Zhao Xu, Daniel Onoro Rubio, Giuseppe Serra et al.

Deep latent generative models have attracted increasing attention due to the capacity of combining the strengths of deep learning and probabilistic models in an elegant way. The data representations learned with the models are often continuous and dense. However in many applications, sparse representations are expected, such as learning sparse high dimensional embedding of data in an unsupervised setting, and learning multi-labels from thousands of candidate tags in a supervised setting. In some scenarios, there could be further restriction on degree of sparsity: the number of non-zero features of a representation cannot be larger than a pre-defined threshold $L_0$. In this paper we propose a sparse deep latent generative model SDLGM to explicitly model degree of sparsity and thus enable to learn the sparse structure of the data with the quantified sparsity constraint. The resulting sparsity of a representation is not fixed, but fits to the observation itself under the pre-defined restriction. In particular, we introduce to each observation $i$ an auxiliary random variable $L_i$, which models the sparsity of its representation. The sparse representations are then generated with a two-step sampling process via two Gumbel-Softmax distributions. For inference and learning, we develop an amortized variational method based on MC gradient estimator. The resulting sparse representations are differentiable with backpropagation. The experimental evaluation on multiple datasets for unsupervised and supervised learning problems shows the benefits of the proposed method.

Sascha Saralajew, Ammar Shaker, Zhao Xu et al.

With the rise of AI systems in real-world applications comes the need for reliable and trustworthy AI. An essential aspect of this are explainable AI systems. However, there is no agreed standard on how explainable AI systems should be assessed. Inspired by the Turing test, we introduce a human-centric assessment framework where a leading domain expert accepts or rejects the solutions of an AI system and another domain expert. By comparing the acceptance rates of provided solutions, we can assess how the AI system performs compared to the domain expert, and whether the AI system's explanations (if provided) are human-understandable. This setup -- comparable to the Turing test -- can serve as a framework for a wide range of human-centric AI system assessments. We demonstrate this by presenting two instantiations: (1) an assessment that measures the classification accuracy of a system with the option to incorporate label uncertainties; (2) an assessment where the usefulness of provided explanations is determined in a human-centric manner.

Xiaoyue Wan, Zhuo Chen, Xu Zhao

The rapid development of multi-view 3D human pose estimation (HPE) is attributed to the maturation of monocular 2D HPE and the geometry of 3D reconstruction. However, 2D detection outliers in occluded views due to neglect of view consistency, and 3D implausible poses due to lack of pose coherence, remain challenges. To solve this, we introduce a Multi-View Fusion module to refine 2D results by establishing view correlations. Then, Holistic Triangulation is proposed to infer the whole pose as an entirety, and anatomy prior is injected to maintain the pose coherence and improve the plausibility. Anatomy prior is extracted by PCA whose input is skeletal structure features, which can factor out global context and joint-by-joint relationship from abstract to concrete. Benefiting from the closed-form solution, the whole framework is trained end-to-end. Our method outperforms the state of the art in both precision and plausibility which is assessed by a new metric.

Wenke Xia, Xu Zhao, Xincheng Pang et al.

The imbalance problem is widespread in the field of machine learning, which also exists in multimodal learning areas caused by the intrinsic discrepancy between modalities of samples. Recent works have attempted to solve the modality imbalance problem from algorithm perspective, however, they do not fully analyze the influence of modality bias in datasets. Concretely, existing multimodal datasets are usually collected under specific tasks, where one modality tends to perform better than other ones in most conditions. In this work, to comprehensively explore the influence of modality bias, we first split existing datasets into different subsets by estimating sample-wise modality discrepancy. We surprisingly find that: the multimodal models with existing imbalance algorithms consistently perform worse than the unimodal one on specific subsets, in accordance with the modality bias. To further explore the influence of modality bias and analyze the effectiveness of existing imbalance algorithms, we build a balanced audiovisual dataset, with uniformly distributed modality discrepancy over the whole dataset. We then conduct extensive experiments to re-evaluate existing imbalance algorithms and draw some interesting findings: existing algorithms only provide a compromise between modalities and suffer from the large modality discrepancy of samples. We hope that these findings could facilitate future research on the modality imbalance problem.

Zhao Xu, Carolin Lawrence, Ammar Shaker et al.

Quantifying predictive uncertainty of neural networks has recently attracted increasing attention. In this work, we focus on measuring uncertainty of graph neural networks (GNNs) for the task of node classification. Most existing GNNs model message passing among nodes. The messages are often deterministic. Questions naturally arise: Does there exist uncertainty in the messages? How could we propagate such uncertainty over a graph together with messages? To address these issues, we propose a Bayesian uncertainty propagation (BUP) method, which embeds GNNs in a Bayesian modeling framework, and models predictive uncertainty of node classification with Bayesian confidence of predictive probability and uncertainty of messages. Our method proposes a novel uncertainty propagation mechanism inspired by Gaussian models. Moreover, we present an uncertainty oriented loss for node classification that allows the GNNs to clearly integrate predictive uncertainty in learning procedure. Consequently, the training examples with large predictive uncertainty will be penalized. We demonstrate the BUP with respect to prediction reliability and out-of-distribution (OOD) predictions. The learned uncertainty is also analyzed in depth. The relations between uncertainty and graph topology, as well as predictive uncertainty in the OOD cases are investigated with extensive experiments. The empirical results with popular benchmark datasets demonstrate the superior performance of the proposed method.

James Xu Zhao, Yuxi Xie, Kenji Kawaguchi et al.

Chain-of-Thought (CoT) and Program-Aided Language Models (PAL) represent two distinct reasoning methods, each with its own strengths. CoT employs natural language, offering flexibility and interpretability, while PAL utilizes programming language, yielding more structured and rigorous logic. We introduce a model selection method to combine the best of both worlds by employing a large language model (LLM) to dynamically select between them. Our theoretical analysis underscores the feasibility of this method, which is further corroborated by empirical results. Our proposed method demonstrates significant performance improvements across eight reasoning datasets with Codex, ChatGPT, and GPT-4. Additionally, our method is complementary to self-consistency; when integrated, it can further enhance performance while significantly reducing computation costs. Moreover, we achieve new state-of-the-art results on GSM8K and SVAMP, with respective accuracies of 96.8% and 93.7%. Our code, data and prompts are available at https://github.com/XuZhao0/Model-Selection-Reasoning

Yesheng Zhang, Xu Zhao, Dahong Qian

Camera calibration is a crucial technique which significantly influences the performance of many robotic systems. Robustness and high precision have always been the pursuit of diverse calibration methods. State-of-the-art calibration techniques based on classical Zhang's method, however, still suffer from environmental noise, radial lens distortion and sub-optimal parameter estimation. Therefore, in this paper, we propose a hybrid camera calibration framework which combines learning-based approaches with traditional methods to handle these bottlenecks. In particular, this framework leverages learning-based approaches to perform efficient distortion correction and robust chessboard corner coordinate encoding. For sub-pixel accuracy of corner detection, a specially-designed coordinate decoding algorithm with embed outlier rejection mechanism is proposed. To avoid sub-optimal estimation results, we improve the traditional parameter estimation by RANSAC algorithm and achieve stable results. Compared with two widely-used camera calibration toolboxes, experiment results on both real and synthetic datasets manifest the better robustness and higher precision of the proposed framework. The massive synthetic dataset is the basis of our framework's decent performance and will be publicly available along with the code at https://github.com/Easonyesheng/CCS.

Zhao Xu, Youzhi Luo, Xuan Zhang et al.

Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies show that when 3D molecular geometries, such as bond lengths and angles, are available, molecular property prediction tasks can be made more accurate. However, computing of 3D molecular geometries requires quantum calculations that are computationally prohibitive. For example, accurate calculation of 3D geometries of a small molecule requires hours of computing time using density functional theory (DFT). Here, we propose to predict the ground-state 3D geometries from molecular graphs using machine learning methods. To make this feasible, we develop a benchmark, known as Molecule3D, that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from DFT. We also provide a set of software tools for data processing, splitting, training, and evaluation, etc. Specifically, we propose to assess the error and validity of predicted geometries using four metrics. We implement two baseline methods that either predict the pairwise distance between atoms or atom coordinates in 3D space. Experimental results show that, compared with generating 3D geometries with RDKit, our method can achieve comparable prediction accuracy but with much smaller computational costs. Our Molecule3D is available as a module of the MoleculeX software library (https://github.com/divelab/MoleculeX).

Meng Liu, Cong Fu, Xuan Zhang et al.

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically favorable since obtaining 3D equilibrium structures requires extremely expensive calculations. In this work, we design a deep graph neural network to predict quantum properties by directly learning from 2D molecular graphs. In addition, we propose a 3D graph neural network to learn from low-cost conformer sets, which can be obtained with open-source tools using an affordable budget. We employ our methods to participate in the 2021 KDD Cup on OGB Large-Scale Challenge (OGB-LSC), which aims to predict the HOMO-LUMO energy gap of molecules. Final evaluation results reveal that we are one of the winners with a mean absolute error of 0.1235 on the holdout test set. Our implementation is available as part of the MoleculeX package (https://github.com/divelab/MoleculeX).

Shenzheng Zhang, Qi Tan, Xinzhi Zheng et al.

The gap between the randomly initialized item ID embedding and the well-trained warm item ID embedding makes the cold items hard to suit the recommendation system, which is trained on the data of historical warm items. To alleviate the performance decline of new items recommendation, the distribution of the new item ID embedding should be close to that of the historical warm items. To achieve this goal, we propose an Adversarial Variational Auto-encoder Warm-up model (AVAEW) to generate warm-up item ID embedding for cold items. Specifically, we develop a conditional variational auto-encoder model to leverage the side information of items for generating the warm-up item ID embedding. Particularly, we introduce an adversarial module to enforce the alignment between warm-up item ID embedding distribution and historical item ID embedding distribution. We demonstrate the effectiveness and compatibility of the proposed method by extensive offline experiments on public datasets and online A/B tests on a real-world large-scale news recommendation platform.

Giuseppe Serra, Peter Tino, Zhao Xu et al.

Nowadays, neural network (NN) and deep learning (DL) techniques are widely adopted in many applications, including recommender systems. Given the sparse and stochastic nature of collaborative filtering (CF) data, recent works have critically analyzed the effective improvement of neural-based approaches compared to simpler and often transparent algorithms for recommendation. Previous results showed that NN and DL models can be outperformed by traditional algorithms in many tasks. Moreover, given the largely black-box nature of neural-based methods, interpretable results are not naturally obtained. Following on this debate, we first present a transparent probabilistic model that topologically organizes user and product latent classes based on the review information. In contrast to popular neural techniques for representation learning, we readily obtain a statistical, visualization-friendly tool that can be easily inspected to understand user and product characteristics from a textual-based perspective. Then, given the limitations of common embedding techniques, we investigate the possibility of using the estimated interpretable quantities as model input for a rating prediction task. To contribute to the recent debates, we evaluate our results in terms of both capacity for interpretability and predictive performances in comparison with popular text-based neural approaches. The results demonstrate that the proposed latent class representations can yield competitive predictive performances, compared to popular, but difficult-to-interpret approaches.

Sijia Chen, Yibo Wang, Yi-Feng Wu et al.

Tool-augmented large language models (LLMs) leverage tools, often in the form of APIs, to improve their reasoning capabilities on complex tasks. This enables them to act as intelligent agents interacting with the real world. The recently introduced ToolLLaMA model by Qin et al. [2023] utilizes the depth-first search-based decision tree (DFSDT) mechanism for multi-step reasoning with $16000+$ real-world APIs, effectively enhancing the performance of tool-augmented LLMs compared to traditional chain reasoning mechanisms. However, their approach only employs successful paths from decision trees (also called inference trees) for supervised fine-tuning (SFT), missing out on the potential learning opportunities from failed paths. Inspired by this, we propose an inference trajectory optimization framework based on preference learning to address this limitation. We first introduce a novel method for constructing step-wise preference data from tree-like expert trajectories, which leverages the previously ignored failed explorations in the decision trees. In the subsequent training phase, we first fine-tune the LLM with successful tool-usage expert trajectories and then apply direct preference optimization (DPO) with the preference data to update the LLM's policy, resulting in our ToolPrefer-LLaMA (TP-LLaMA) model. This approach not only enhances the utilization of original expert data but also broadens the learning space of the model. Our experiments demonstrate that by obtaining insights from errors in inference trees, TP-LLaMA significantly outperforms the baselines across almost all test scenarios by a large margin and exhibits better generalization capabilities with unseen APIs. At the same time, TP-LLaMA has also demonstrated superior reasoning efficiency compared to the baselines, making it more suitable for complex tool-usage reasoning tasks.

Zhao Xu, Yaochen Xie, Youzhi Luo et al.

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to computing ground-state 3D molecular geometries from 2D graphs is lacking. Here, we propose a novel deep learning framework to predict 3D geometries from molecular graphs. To this end, we develop an equilibrium message passing neural network (EMPNN) to better capture ground-state geometries from molecular graphs. To provide a testbed for 3D molecular geometry analysis, we develop a benchmark that includes a large-scale molecular geometry dataset, data splits, and evaluation protocols. Experimental results show that EMPNN can efficiently predict more accurate ground-state 3D geometries than RDKit and other deep learning methods. Results also show that the proposed framework outperforms self-supervised learning methods on property prediction tasks.

Yuxi Xie, Kenji Kawaguchi, Yiran Zhao et al.

Breaking down a problem into intermediate steps has demonstrated impressive performance in Large Language Model (LLM) reasoning. However, the growth of the reasoning chain introduces uncertainty and error accumulation, making it challenging to elicit accurate final results. To tackle this challenge of uncertainty in multi-step reasoning, we introduce a stepwise self-evaluation mechanism to guide and calibrate the reasoning process of LLMs. We propose a decoding algorithm integrating the self-evaluation guidance via stochastic beam search. The self-evaluation guidance serves as a better-calibrated automatic criterion, facilitating an efficient search in the reasoning space and resulting in superior prediction quality. Stochastic beam search balances exploitation and exploration of the search space with temperature-controlled randomness. Our approach surpasses the corresponding Codex-backboned baselines in few-shot accuracy by $6.34\%$, $9.56\%$, and $5.46\%$ on the GSM8K, AQuA, and StrategyQA benchmarks, respectively. Experiment results with Llama-2 on arithmetic reasoning demonstrate the efficiency of our method in outperforming the baseline methods with comparable computational budgets. Further analysis in multi-step reasoning finds our self-evaluation guidance pinpoints logic failures and leads to higher consistency and robustness. Our code is publicly available at https://guideddecoding.github.io/.

Yaochen Xie, Zhao Xu, Shuiwang Ji

Self-supervised learning (SSL) of graph neural networks is emerging as a promising way of leveraging unlabeled data. Currently, most methods are based on contrastive learning adapted from the image domain, which requires view generation and a sufficient number of negative samples. In contrast, existing predictive models do not require negative sampling, but lack theoretical guidance on the design of pretext training tasks. In this work, we propose the LaGraph, a theoretically grounded predictive SSL framework based on latent graph prediction. Learning objectives of LaGraph are derived as self-supervised upper bounds to objectives for predicting unobserved latent graphs. In addition to its improved performance, LaGraph provides explanations for recent successes of predictive models that include invariance-based objectives. We provide theoretical analysis comparing LaGraph to related methods in different domains. Our experimental results demonstrate the superiority of LaGraph in performance and the robustness to decreasing of training sample size on both graph-level and node-level tasks.

Qi Qi, Youzhi Luo, Zhao Xu et al.

Areas under ROC (AUROC) and precision-recall curves (AUPRC) are common metrics for evaluating classification performance for imbalanced problems. Compared with AUROC, AUPRC is a more appropriate metric for highly imbalanced datasets. While stochastic optimization of AUROC has been studied extensively, principled stochastic optimization of AUPRC has been rarely explored. In this work, we propose a principled technical method to optimize AUPRC for deep learning. Our approach is based on maximizing the averaged precision (AP), which is an unbiased point estimator of AUPRC. We cast the objective into a sum of {\it dependent compositional functions} with inner functions dependent on random variables of the outer level. We propose efficient adaptive and non-adaptive stochastic algorithms named SOAP with {\it provable convergence guarantee under mild conditions} by leveraging recent advances in stochastic compositional optimization. Extensive experimental results on image and graph datasets demonstrate that our proposed method outperforms prior methods on imbalanced problems in terms of AUPRC. To the best of our knowledge, our work represents the first attempt to optimize AUPRC with provable convergence. The SOAP has been implemented in the libAUC library at~\url{https://libauc.org/}.

Zhengyang Wang, Meng Liu, Youzhi Luo et al.

Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep learning methods, computational approaches for predicting molecular properties are gaining increasing momentum. However, there lacks customized and advanced methods and comprehensive tools for this task currently. Here we develop a suite of comprehensive machine learning methods and tools spanning different computational models, molecular representations, and loss functions for molecular property prediction and drug discovery. Specifically, we represent molecules as both graphs and sequences. Built on these representations, we develop novel deep models for learning from molecular graphs and sequences. In order to learn effectively from highly imbalanced datasets, we develop advanced loss functions that optimize areas under precision-recall curves. Altogether, our work not only serves as a comprehensive tool, but also contributes towards developing novel and advanced graph and sequence learning methodologies. Results on both online and offline antibiotics discovery and molecular property prediction tasks show that our methods achieve consistent improvements over prior methods. In particular, our methods achieve #1 ranking in terms of both ROC-AUC and PRC-AUC on the AI Cures Open Challenge for drug discovery related to COVID-19. Our software is released as part of the MoleculeX library under AdvProp.

Xu Zhao, Zihao Wang, Hao Wu et al.

Recently unsupervised Bilingual Lexicon Induction (BLI) without any parallel corpus has attracted much research interest. One of the crucial parts in methods for the BLI task is the matching procedure. Previous works impose a too strong constraint on the matching and lead to many counterintuitive translation pairings. Thus, We propose a relaxed matching procedure to find a more precise matching between two languages. We also find that aligning source and target language embedding space bidirectionally will bring significant improvement. We follow the previous iterative framework to conduct experiments. Results on standard benchmark demonstrate the effectiveness of our proposed method, which substantially outperforms previous unsupervised methods.

Xu Zhao

Auto Composing is an active and appealing research area in the past few years, and lots of efforts have been put into inventing more robust models to solve this problem. With the fast evolution of deep learning techniques, some deep neural network-based language models are becoming dominant. Notably, the transformer structure has been proven to be very efficient and promising in modeling texts. However, the transformer-based language models usually contain huge number of parameters and the size of the model is usually too large to put in production for some storage limited applications. In this paper, we propose a parameter sharing decoder pair (PSDP), which reduces the number of parameters dramatically and at the same time maintains the capability of generating understandable and reasonable compositions. Works created by the proposed model are presented to demonstrate the effectiveness of the model.

Haisheng Su, Xu Zhao, Shuming Liu

This technical report presents an overview of our solution used in the submission to ActivityNet Challenge 2019 Task 1 (\textbf{temporal action proposal generation}) and Task 2 (\textbf{temporal action localization/detection}). Temporal action proposal indicates the temporal intervals containing the actions and plays an important role in temporal action localization. Top-down and bottom-up methods are the two main categories used for proposal generation in the existing literature. In this paper, we devise a novel Multi-Granularity Fusion Network (MGFN) to combine the proposals generated from different frameworks for complementary filtering and confidence re-ranking. Specifically, we consider the diversity comprehensively from multiple perspectives, e.g. the characteristic aspect, the data aspect, the model aspect and the result aspect. Our MGFN achieves the state-of-the-art performance on the temporal action proposal task with 69.85 AUC score and the temporal action localization task with 38.90 mAP on the challenge testing set.

Xiao Song, Xu Zhao, Liangji Fang et al.

Recently, leveraging on the development of end-to-end convolutional neural networks (CNNs), deep stereo matching networks have achieved remarkable performance far exceeding traditional approaches. However, state-of-the-art stereo frameworks still have difficulties at finding correct correspondences in texture-less regions, detailed structures, small objects and near boundaries, which could be alleviated by geometric clues such as edge contours and corresponding constraints. To improve the quality of disparity estimates in these challenging areas, we propose an effective multi-task learning network, EdgeStereo, composed of a disparity estimation branch and an edge detection branch, which enables end-to-end predictions of both disparity map and edge map. To effectively incorporate edge cues, we propose the edge-aware smoothness loss and edge feature embedding for inter-task interactions. It is demonstrated that based on our unified model, edge detection task and stereo matching task can promote each other. In addition, we design a compact module called residual pyramid to replace the commonly-used multi-stage cascaded structures or 3-D convolution based regularization modules in current stereo matching networks. By the time of the paper submission, EdgeStereo achieves state-of-art performance on the FlyingThings3D dataset, KITTI 2012 and KITTI 2015 stereo benchmarks, outperforming other published stereo matching methods by a noteworthy margin. EdgeStereo also achieves comparable generalization performance for disparity estimation because of the incorporation of edge cues.

Haisheng Su, Xu Zhao, Tianwei Lin

Weakly supervised temporal action localization, which aims at temporally locating action instances in untrimmed videos using only video-level class labels during training, is an important yet challenging problem in video analysis. Many current methods adopt the "localization by classification" framework: first do video classification, then locate temporal area contributing to the results most. However, this framework fails to locate the entire action instances and gives little consideration to the local context. In this paper, we present a novel architecture called Cascaded Pyramid Mining Network (CPMN) to address these issues using two effective modules. First, to discover the entire temporal interval of specific action, we design a two-stage cascaded module with proposed Online Adversarial Erasing (OAE) mechanism, where new and complementary regions are mined through feeding the erased feature maps of discovered regions back to the system. Second, to exploit hierarchical contextual information in videos and reduce missing detections, we design a pyramid module which produces a scale-invariant attention map through combining the feature maps from different levels. Final, we aggregate the results of two modules to perform action localization via locating high score areas in temporal Class Activation Sequence (CAS). Extensive experiments conducted on THUMOS14 and ActivityNet-1.3 datasets demonstrate the effectiveness of our method.

Xiao Song, Xu Zhao, Liangji Fang et al.

Three discriminative representations for face presentation attack detection are introduced in this paper. Firstly we design a descriptor called spatial pyramid coding micro-texture (SPMT) feature to characterize local appearance information. Secondly we utilize the SSD, which is a deep learning framework for detection, to excavate context cues and conduct end-to-end face presentation attack detection. Finally we design a descriptor called template face matched binocular depth (TFBD) feature to characterize stereo structures of real and fake faces. For accurate presentation attack detection, we also design two kinds of representation combinations. Firstly, we propose a decision-level cascade strategy to combine SPMT with SSD. Secondly, we use a simple score fusion strategy to combine face structure cues (TFBD) with local micro-texture features (SPMT). To demonstrate the effectiveness of our design, we evaluate the representation combination of SPMT and SSD on three public datasets, which outperforms all other state-of-the-art methods. In addition, we evaluate the representation combination of SPMT and TFBD on our dataset and excellent performance is also achieved.

Tianwei Lin, Xu Zhao, Haisheng Su et al.

Temporal action proposal generation is an important yet challenging problem, since temporal proposals with rich action content are indispensable for analysing real-world videos with long duration and high proportion irrelevant content. This problem requires methods not only generating proposals with precise temporal boundaries, but also retrieving proposals to cover truth action instances with high recall and high overlap using relatively fewer proposals. To address these difficulties, we introduce an effective proposal generation method, named Boundary-Sensitive Network (BSN), which adopts "local to global" fashion. Locally, BSN first locates temporal boundaries with high probabilities, then directly combines these boundaries as proposals. Globally, with Boundary-Sensitive Proposal feature, BSN retrieves proposals by evaluating the confidence of whether a proposal contains an action within its region. We conduct experiments on two challenging datasets: ActivityNet-1.3 and THUMOS14, where BSN outperforms other state-of-the-art temporal action proposal generation methods with high recall and high temporal precision. Finally, further experiments demonstrate that by combining existing action classifiers, our method significantly improves the state-of-the-art temporal action detection performance.

Xiao Song, Xu Zhao, Hanwen Hu et al.

Recent convolutional neural networks, especially end-to-end disparity estimation models, achieve remarkable performance on stereo matching task. However, existed methods, even with the complicated cascade structure, may fail in the regions of non-textures, boundaries and tiny details. Focus on these problems, we propose a multi-task network EdgeStereo that is composed of a backbone disparity network and an edge sub-network. Given a binocular image pair, our model enables end-to-end prediction of both disparity map and edge map. Basically, we design a context pyramid to encode multi-scale context information in disparity branch, followed by a compact residual pyramid for cascaded refinement. To further preserve subtle details, our EdgeStereo model integrates edge cues by feature embedding and edge-aware smoothness loss regularization. Comparative results demonstrates that stereo matching and edge detection can help each other in the unified model. Furthermore, our method achieves state-of-art performance on both KITTI Stereo and Scene Flow benchmarks, which proves the effectiveness of our design.

Xiao Song, Xu Zhao, Tianwei Lin

Robust features are of vital importance to face spoofing detection, because various situations make feature space extremely complicated to partition. Thus in this paper, two novel and robust features for anti-spoofing are proposed. The first one is a binocular camera based depth feature called Template Face Matched Binocular Depth (TFBD) feature. The second one is a high-level micro-texture based feature called Spatial Pyramid Coding Micro-Texture (SPMT) feature. Novel template face registration algorithm and spatial pyramid coding algorithm are also introduced along with the two novel features. Multi-modal face spoofing detection is implemented based on these two robust features. Experiments are conducted on a widely used dataset and a comprehensive dataset constructed by ourselves. The results reveal that face spoofing detection with the fusion of our proposed features is of strong robustness and time efficiency, meanwhile outperforming other state-of-the-art traditional methods.

Yousong Zhu, Chaoyang Zhao, Jinqiao Wang et al.

The region-based Convolutional Neural Network (CNN) detectors such as Faster R-CNN or R-FCN have already shown promising results for object detection by combining the region proposal subnetwork and the classification subnetwork together. Although R-FCN has achieved higher detection speed while keeping the detection performance, the global structure information is ignored by the position-sensitive score maps. To fully explore the local and global properties, in this paper, we propose a novel fully convolutional network, named as CoupleNet, to couple the global structure with local parts for object detection. Specifically, the object proposals obtained by the Region Proposal Network (RPN) are fed into the the coupling module which consists of two branches. One branch adopts the position-sensitive RoI (PSRoI) pooling to capture the local part information of the object, while the other employs the RoI pooling to encode the global and context information. Next, we design different coupling strategies and normalization ways to make full use of the complementary advantages between the global and local branches. Extensive experiments demonstrate the effectiveness of our approach. We achieve state-of-the-art results on all three challenging datasets, i.e. a mAP of 82.7% on VOC07, 80.4% on VOC12, and 34.4% on COCO. Codes will be made publicly available.

Xu Zhao, Yingying Chen, Ming Tang et al.

Foreground segmentation in video sequences is a classic topic in computer vision. Due to the lack of semantic and prior knowledge, it is difficult for existing methods to deal with sophisticated scenes well. Therefore, in this paper, we propose an end-to-end two-stage deep convolutional neural network (CNN) framework for foreground segmentation in video sequences. In the first stage, a convolutional encoder-decoder sub-network is employed to reconstruct the background images and encode rich prior knowledge of background scenes. In the second stage, the reconstructed background and current frame are input into a multi-channel fully-convolutional sub-network (MCFCN) for accurate foreground segmentation. In the two-stage CNN, the reconstruction loss and segmentation loss are jointly optimized. The background images and foreground objects are output simultaneously in an end-to-end way. Moreover, by incorporating the prior semantic knowledge of foreground and background in the pre-training process, our method could restrain the background noise and keep the integrity of foreground objects at the same time. Experiments on CDNet 2014 show that our method outperforms the state-of-the-art by 4.9%.

Tianwei Lin, Xu Zhao, Zheng Shou

In this notebook paper, we describe our approach in the submission to the temporal action proposal (task 3) and temporal action localization (task 4) of ActivityNet Challenge hosted at CVPR 2017. Since the accuracy in action classification task is already very high (nearly 90% in ActivityNet dataset), we believe that the main bottleneck for temporal action localization is the quality of action proposals. Therefore, we mainly focus on the temporal action proposal task and propose a new proposal model based on temporal convolutional network. Our approach achieves the state-of-the-art performances on both temporal action proposal task and temporal action localization task.