Shuang Zhang

Pavlo O. Dral, Fuchun Ge, Yi-Fan Hou et al.

Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program package designed to leverage the power of ML to enhance typical computational chemistry simulations and to create complex workflows. This open-source package provides plenty of choice to the users who can run simulations with the command line options, input files, or with scripts using MLatom as a Python package, both on their computers and on the online XACS cloud computing at XACScloud.com. Computational chemists can calculate energies and thermochemical properties, optimize geometries, run molecular and quantum dynamics, and simulate (ro)vibrational, one-photon UV/vis absorption, and two-photon absorption spectra with ML, quantum mechanical, and combined models. The users can choose from an extensive library of methods containing pre-trained ML models and quantum mechanical approximations such as AIQM1 approaching coupled-cluster accuracy. The developers can build their own models using various ML algorithms. The great flexibility of MLatom is largely due to the extensive use of the interfaces to many state-of-the-art software packages and libraries.

Lingdong Kong, Yaru Niu, Shaoyuan Xie et al.

Accurate depth estimation under out-of-distribution (OoD) scenarios, such as adverse weather conditions, sensor failure, and noise contamination, is desirable for safety-critical applications. Existing depth estimation systems, however, suffer inevitably from real-world corruptions and perturbations and are struggled to provide reliable depth predictions under such cases. In this paper, we summarize the winning solutions from the RoboDepth Challenge -- an academic competition designed to facilitate and advance robust OoD depth estimation. This challenge was developed based on the newly established KITTI-C and NYUDepth2-C benchmarks. We hosted two stand-alone tracks, with an emphasis on robust self-supervised and robust fully-supervised depth estimation, respectively. Out of more than two hundred participants, nine unique and top-performing solutions have appeared, with novel designs ranging from the following aspects: spatial- and frequency-domain augmentations, masked image modeling, image restoration and super-resolution, adversarial training, diffusion-based noise suppression, vision-language pre-training, learned model ensembling, and hierarchical feature enhancement. Extensive experimental analyses along with insightful observations are drawn to better understand the rationale behind each design. We hope this challenge could lay a solid foundation for future research on robust and reliable depth estimation and beyond. The datasets, competition toolkit, workshop recordings, and source code from the winning teams are publicly available on the challenge website.

Haifeng Wang, Hua Wu, Tian Wu et al.

In this report, we introduce ERNIE 5.0, a natively autoregressive foundation model desinged for unified multimodal understanding and generation across text, image, video, and audio. All modalities are trained from scratch under a unified next-group-of-tokens prediction objective, based on an ultra-sparse mixture-of-experts (MoE) architecture with modality-agnostic expert routing. To address practical challenges in large-scale deployment under diverse resource constraints, ERNIE 5.0 adopts a novel elastic training paradigm. Within a single pre-training run, the model learns a family of sub-models with varying depths, expert capacities, and routing sparsity, enabling flexible trade-offs among performance, model size, and inference latency in memory- or time-constrained scenarios. Moreover, we systematically address the challenges of scaling reinforcement learning to unified foundation models, thereby guaranteeing efficient and stable post-training under ultra-sparse MoE architectures and diverse multimodal settings. Extensive experiments demonstrate that ERNIE 5.0 achieves strong and balanced performance across multiple modalities. To the best of our knowledge, among publicly disclosed models, ERNIE 5.0 represents the first production-scale realization of a trillion-parameter unified autoregressive model that supports both multimodal understanding and generation. To facilitate further research, we present detailed visualizations of modality-agnostic expert routing in the unified model, alongside comprehensive empirical analysis of elastic training, aiming to offer profound insights to the community.

Mengling Deng, Yuanpeng Chen, Sheng Yang et al.

Vision-language models (VLMs) have demonstrated strong applicability in edge industrial applications, yet their deployment remains severely constrained by requirements for deterministic low latency and stable execution under resource limitations. Existing frameworks either rely on bloated general-purpose designs or force developers into opaque, hardware-specific closed-source ecosystems, leading to hardware lock-in limitation and poor cross-platform adaptability. Observing that modern AI agents can efficiently search and tune configurations to generate highly optimized low-level kernels for standard LLM operators, we propose EdgeFM, a lightweight, agent-driven VLM/LLM inference framework tailored for cross-platform industrial edge deployment. EdgeFM removes non-essential features to reduce single-request latency, and encapsulates agent-tuned kernel optimizations as a modular library of reusable skills. By allowing direct invocation of these skills rather than waiting for closed-source implementations, it effectively closes the performance gap long dominated by proprietary toolchains. The framework natively supports mainstream platforms including x86 and NVIDIA Orin SoCs, and represents the first end-to-end VLA deployment on the domestic Horizon Journey platform, enhancing cross-platform portability. In most cases, it yields clearly better inference performance than conventional vendor-specific toolchains, achieving up to 1.49 times speedup over TensorRT-Edge-LLM on the NVIDIA Orin platform. Experimental results show that EdgeFM delivers favorable end-to-end inference performance, providing an open-source, production-grade solution for diverse edge industrial scenarios.

Yuanpeng Chen, Hui Song, Wei Tao et al.

The advancement of camera-only Bird's-Eye-View(BEV) perception is currently impeded by a fundamental tension between state-of-the-art performance and on-vehicle deployment tractability. This bottleneck stems from a deep-rooted dependency on computationally prohibitive view transformations and bespoke, platform-specific kernels. This paper introduces FastBEV++, a framework engineered to reconcile this tension, demonstrating that high performance and deployment efficiency can be achieved in unison via two guiding principles: Fast by Algorithm and Deployable by Design. We realize the "Deployable by Design" principle through a novel view transformation paradigm that decomposes the monolithic projection into a standard Index-Gather-Reshape pipeline. Enabled by a deterministic pre-sorting strategy, this transformation is executed entirely with elementary, operator native primitives (e.g Gather, Matrix Multiplication), which eliminates the need for specialized CUDA kernels and ensures fully TensorRT-native portability. Concurrently, our framework is "Fast by Algorithm", leveraging this decomposed structure to seamlessly integrate an end-to-end, depth-aware fusion mechanism. This jointly learned depth modulation, further bolstered by temporal aggregation and robust data augmentation, significantly enhances the geometric fidelity of the BEV representation.Empirical validation on the nuScenes benchmark corroborates the efficacy of our approach. FastBEV++ establishes a new state-of-the-art 0.359 NDS while maintaining exceptional real-time performance, exceeding 134 FPS on automotive-grade hardware (e.g Tesla T4). By offering a solution that is free of custom plugins yet highly accurate, FastBEV++ presents a mature and scalable design philosophy for production autonomous systems. The code is released at: https://github.com/ymlab/advanced-fastbev

Jian Cheng, Tian Zhang, Shuang Zhang et al.

In knowledge graph construction, a challenging issue is how to extract complex (e.g., overlapping) entities and relationships from a small amount of unstructured historical data. The traditional pipeline methods are to divide the extraction into two separate subtasks, which misses the potential interaction between the two subtasks and may lead to error propagation. In this work, we propose an effective cascade dual-decoder method to extract overlapping relational triples, which includes a text-specific relation decoder and a relation-corresponded entity decoder. Our approach is straightforward and it includes a text-specific relation decoder and a relation-corresponded entity decoder. The text-specific relation decoder detects relations from a sentence at the text level. That is, it does this according to the semantic information of the whole sentence. For each extracted relation, which is with trainable embedding, the relation-corresponded entity decoder detects the corresponding head and tail entities using a span-based tagging scheme. In this way, the overlapping triple problem can be tackled naturally. We conducted experiments on a real-world open-pit mine dataset and two public datasets to verify the method's generalizability. The experimental results demonstrate the effectiveness and competitiveness of our proposed method and achieve better F1 scores under strict evaluation metrics. Our implementation is available at https://github.com/prastunlp/DualDec.

Xiaohua Xing, Yuqi Ren, Die Zou et al.

Recently, artificial intelligence has been extensively deployed across various scientific disciplines, optimizing and guiding the progression of experiments through the integration of abundant datasets, whilst continuously probing the vast theoretical space encapsulated within the data. Particularly, deep learning models, due to their end-to-end adaptive learning capabilities, are capable of autonomously learning intrinsic data features, thereby transcending the limitations of traditional experience to a certain extent. Here, we unveil previously unreported information characteristics pertaining to different frequencies emerged during our work on predicting the terahertz spectral modulation effects of metasurfaces based on AI-prediction. Moreover, we have substantiated that our proposed methodology of simply adding supplementary multi-frequency inputs to the existing dataset during the target spectral prediction process can significantly enhance the predictive accuracy of the network. This approach effectively optimizes the utilization of existing datasets and paves the way for interdisciplinary research and applications in artificial intelligence, chemistry, composite material design, biomedicine, and other fields.

Shuang Zhang, Liyao Xiang, Xi Yu et al.

Real-world data is usually segmented by attributes and distributed across different parties. Federated learning empowers collaborative training without exposing local data or models. As we demonstrate through designed attacks, even with a small proportion of corrupted data, an adversary can accurately infer the input attributes. We introduce an adversarial learning based procedure which tunes a local model to release privacy-preserving intermediate representations. To alleviate the accuracy decline, we propose a defense method based on the forward-backward splitting algorithm, which respectively deals with the accuracy loss and privacy loss in the forward and backward gradient descent steps, achieving the two objectives simultaneously. Extensive experiments on a variety of datasets have shown that our defense significantly mitigates privacy leakage with negligible impact on the federated learning task.

Shuang Zhang, Liyao Xiang, Congcong Li et al.

Powered by machine learning services in the cloud, numerous learning-driven mobile applications are gaining popularity in the market. As deep learning tasks are mostly computation-intensive, it has become a trend to process raw data on devices and send the deep neural network (DNN) features to the cloud, where the features are further processed to return final results. However, there is always unexpected leakage with the release of features, with which an adversary could infer a significant amount of information about the original data. We propose a privacy-preserving reinforcement learning framework on top of the mobile cloud infrastructure from the perspective of DNN structures. The framework aims to learn a policy to modify the base DNNs to prevent information leakage while maintaining high inference accuracy. The policy can also be readily transferred to large-size DNNs to speed up learning. Extensive evaluations on a variety of DNNs have shown that our framework can successfully find privacy-preserving DNN structures to defend different privacy attacks.

Shuang Zhang, Ada Zhen, Robert L. Stevenson

Removing spatially variant motion blur from a blurry image is a challenging problem as blur sources are complicated and difficult to model accurately. Recent progress in deep neural networks suggests that kernel free single image deblurring can be efficiently performed, but questions about deblurring performance persist. Thus, we propose to restore a sharp image by fusing a pair of noisy/blurry images captured in a burst. Two neural network structures, DeblurRNN and DeblurMerger, are presented to exploit the pair of images in a sequential manner or parallel manner. To boost the training, gradient loss, adversarial loss and spectral normalization are leveraged. The training dataset that consists of pairs of noisy/blurry images and the corresponding ground truth sharp image is synthesized based on the benchmark dataset GOPRO. We evaluated the trained networks on a variety of synthetic datasets and real image pairs. The results demonstrate that the proposed approach outperforms the state-of-the-art both qualitatively and quantitatively.

Shuang Zhang, Ada Zhen, Robert L. Stevenson

A conditional general adversarial network (GAN) is proposed for image deblurring problem. It is tailored for image deblurring instead of just applying GAN on the deblurring problem. Motivated by that, dark channel prior is carefully picked to be incorporated into the loss function for network training. To make it more compatible with neuron networks, its original indifferentiable form is discarded and L2 norm is adopted instead. On both synthetic datasets and noisy natural images, the proposed network shows improved deblurring performance and robustness to image noise qualitatively and quantitatively. Additionally, compared to the existing end-to-end deblurring networks, our network structure is light-weight, which ensures less training and testing time.