Zhongyue Zhang

Zhongyue Zhang, Guangyin Jin, Yuxuan Liang et al.

Modeling spatial dependencies is central to spatiotemporal data analysis using Graph Neural Networks (GNNs). Traditional methods rely on distance-based kernels with predefined parameters, which restricts model capacity. Although generic adaptive mechanisms (e.g., Graph Attention Networks) offer flexibility, they often fail to capture the underlying geometric structure, performing worse than distance-based models in data-sparse scenarios. Addressing this, we revisit the kernel parameterization problem and theoretically prove that misspecified kernel parameters introduce unavoidable approximation errors in GNNs. To overcome this, we propose AdaKernel, a simple yet effective approach that learns adaptive kernel parameters within the neural network. Unlike methods that learn graph structures from scratch, AdaKernel adopts a structure-preserving strategy that optimizes the scale of physical interactions rather than discarding them. Extensive experiments on Kriging, Imputation, and Forecasting demonstrate that AdaKernel consistently improves various GNN architectures and outperforms model-agnostic adaptive baselines, validating that accurately learned kernel parameters are superior to both fixed priors and fully latent graph structures.

Weixin Mao, Weiheng Zhong, Zhou Jiang et al.

Existing robot policies predominantly adopt the task-centric approach, requiring end-to-end task data collection. This results in limited generalization to new tasks and difficulties in pinpointing errors within long-horizon, multi-stage tasks. To address this, we propose RoboMatrix, a skill-centric hierarchical framework designed for scalable robot task planning and execution in open-world environments. RoboMatrix extracts general meta-skills from diverse complex tasks, enabling the completion of unseen tasks through skill composition. Its architecture consists of a high-level scheduling layer that utilizes large language models (LLMs) for task decomposition, an intermediate skill layer housing meta-skill models, and a low-level hardware layer for robot control. A key innovation of our work is the introduction of the first unified vision-language-action (VLA) model capable of seamlessly integrating both movement and manipulation within one model. This is achieved by combining vision and language prompts to generate discrete actions. Experimental results demonstrate that RoboMatrix achieves a 50% higher success rate than task-centric baselines when applied to unseen objects, scenes, and tasks. To advance open-world robotics research, we will open-source code, hardware designs, model weights, and datasets at https://github.com/WayneMao/RoboMatrix.

Zhongyue Zhang, Jiahua Rao, Jie Zhong et al.

Most human proteins remain undrugged, over 96% of human proteins remain unexploited by approved therapeutics. While structure-based virtual screening promises to expand the druggable proteome, existing methods lack atomic-level precision and fail to predict binding fitness, limiting translational impact. We present AuroBind, a scalable virtual screening framework that fine-tunes a custom atomic-level structural model on million-scale chemogenomic data. AuroBind integrates direct preference optimization, self-distillation from high-confidence complexes, and a teacher-student acceleration strategy to jointly predict ligand-bound structures and binding fitness. The proposed models outperform state-of-the-art models on structural and functional benchmarks while enabling 100,000-fold faster screening across ultra-large compound libraries. In a prospective screen across ten disease-relevant targets, AuroBind achieved experimental hit rates of 7-69%, with top compounds reaching sub-nanomolar to picomolar potency. For the orphan GPCRs GPR151 and GPR160, AuroBind identified both agonists and antagonists with success rates of 16-30%, and functional assays confirmed GPR160 modulation in liver and prostate cancer models. AuroBind offers a generalizable framework for structure-function learning and high-throughput molecular screening, bridging the gap between structure prediction and therapeutic discovery.

Yi Zhu, Zhongyue Zhang, Chongruo Wu et al.

Deep learning usually achieves the best results with complete supervision. In the case of semantic segmentation, this means that large amounts of pixelwise annotations are required to learn accurate models. In this paper, we show that we can obtain state-of-the-art results using a semi-supervised approach, specifically a self-training paradigm. We first train a teacher model on labeled data, and then generate pseudo labels on a large set of unlabeled data. Our robust training framework can digest human-annotated and pseudo labels jointly and achieve top performances on Cityscapes, CamVid and KITTI datasets while requiring significantly less supervision. We also demonstrate the effectiveness of self-training on a challenging cross-domain generalization task, outperforming conventional finetuning method by a large margin. Lastly, to alleviate the computational burden caused by the large amount of pseudo labels, we propose a fast training schedule to accelerate the training of segmentation models by up to 2x without performance degradation.

Hang Zhang, Chongruo Wu, Zhongyue Zhang et al.

It is well known that featuremap attention and multi-path representation are important for visual recognition. In this paper, we present a modularized architecture, which applies the channel-wise attention on different network branches to leverage their success in capturing cross-feature interactions and learning diverse representations. Our design results in a simple and unified computation block, which can be parameterized using only a few variables. Our model, named ResNeSt, outperforms EfficientNet in accuracy and latency trade-off on image classification. In addition, ResNeSt has achieved superior transfer learning results on several public benchmarks serving as the backbone, and has been adopted by the winning entries of COCO-LVIS challenge. The source code for complete system and pretrained models are publicly available.

Jian Guo, He He, Tong He et al.

We present GluonCV and GluonNLP, the deep learning toolkits for computer vision and natural language processing based on Apache MXNet (incubating). These toolkits provide state-of-the-art pre-trained models, training scripts, and training logs, to facilitate rapid prototyping and promote reproducible research. We also provide modular APIs with flexible building blocks to enable efficient customization. Leveraging the MXNet ecosystem, the deep learning models in GluonCV and GluonNLP can be deployed onto a variety of platforms with different programming languages. The Apache 2.0 license has been adopted by GluonCV and GluonNLP to allow for software distribution, modification, and usage.

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang et al.

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and provides results of dissatisfactory quality. In this study, we develop a template-free self-corrected retrosynthesis predictor (SCROP) to perform a retrosynthesis prediction task trained by using the Transformer neural network architecture. In the method, the retrosynthesis planning is converted as a machine translation problem between molecular linear notations of reactants and the products. Coupled with a neural network-based syntax corrector, our method achieves an accuracy of 59.0% on a standard benchmark dataset, which increases >21% over other deep learning methods, and >6% over template-based methods. More importantly, our method shows an accuracy 1.7 times higher than other state-of-the-art methods for compounds not appearing in the training set.

Zhi Zhang, Tong He, Hang Zhang et al.

Training heuristics greatly improve various image classification model accuracies~\cite{he2018bag}. Object detection models, however, have more complex neural network structures and optimization targets. The training strategies and pipelines dramatically vary among different models. In this works, we explore training tweaks that apply to various models including Faster R-CNN and YOLOv3. These tweaks do not change the model architectures, therefore, the inference costs remain the same. Our empirical results demonstrate that, however, these freebies can improve up to 5% absolute precision compared to state-of-the-art baselines.

Tong He, Zhi Zhang, Hang Zhang et al.

Much of the recent progress made in image classification research can be credited to training procedure refinements, such as changes in data augmentations and optimization methods. In the literature, however, most refinements are either briefly mentioned as implementation details or only visible in source code. In this paper, we will examine a collection of such refinements and empirically evaluate their impact on the final model accuracy through ablation study. We will show that, by combining these refinements together, we are able to improve various CNN models significantly. For example, we raise ResNet-50's top-1 validation accuracy from 75.3% to 79.29% on ImageNet. We will also demonstrate that improvement on image classification accuracy leads to better transfer learning performance in other application domains such as object detection and semantic segmentation.

Hang Zhang, Kristin Dana, Jianping Shi et al.

Recent work has made significant progress in improving spatial resolution for pixelwise labeling with Fully Convolutional Network (FCN) framework by employing Dilated/Atrous convolution, utilizing multi-scale features and refining boundaries. In this paper, we explore the impact of global contextual information in semantic segmentation by introducing the Context Encoding Module, which captures the semantic context of scenes and selectively highlights class-dependent featuremaps. The proposed Context Encoding Module significantly improves semantic segmentation results with only marginal extra computation cost over FCN. Our approach has achieved new state-of-the-art results 51.7% mIoU on PASCAL-Context, 85.9% mIoU on PASCAL VOC 2012. Our single model achieves a final score of 0.5567 on ADE20K test set, which surpass the winning entry of COCO-Place Challenge in 2017. In addition, we also explore how the Context Encoding Module can improve the feature representation of relatively shallow networks for the image classification on CIFAR-10 dataset. Our 14 layer network has achieved an error rate of 3.45%, which is comparable with state-of-the-art approaches with over 10 times more layers. The source code for the complete system are publicly available.

James McQueen, Marina Meila, Jacob VanderPlas et al.

Manifold Learning is a class of algorithms seeking a low-dimensional non-linear representation of high-dimensional data. Thus manifold learning algorithms are, at least in theory, most applicable to high-dimensional data and sample sizes to enable accurate estimation of the manifold. Despite this, most existing manifold learning implementations are not particularly scalable. Here we present a Python package that implements a variety of manifold learning algorithms in a modular and scalable fashion, using fast approximate neighbors searches and fast sparse eigendecompositions. The package incorporates theoretical advances in manifold learning, such as the unbiased Laplacian estimator and the estimation of the embedding distortion by the Riemannian metric method. In benchmarks, even on a single-core desktop computer, our code embeds millions of data points in minutes, and takes just 200 minutes to embed the main sample of galaxy spectra from the Sloan Digital Sky Survey --- consisting of 0.6 million samples in 3750-dimensions --- a task which has not previously been possible.