Jia Zhang

Xinquan Huang, Wenlei Shi, Xiaotian Gao et al.

Neural operators, as a powerful approximation to the non-linear operators between infinite-dimensional function spaces, have proved to be promising in accelerating the solution of partial differential equations (PDE). However, it requires a large amount of simulated data, which can be costly to collect. This can be avoided by learning physics from the physics-constrained loss, which we refer to it as mean squared residual (MSR) loss constructed by the discretized PDE. We investigate the physical information in the MSR loss, which we called long-range entanglements, and identify the challenge that the neural network requires the capacity to model the long-range entanglements in the spatial domain of the PDE, whose patterns vary in different PDEs. To tackle the challenge, we propose LordNet, a tunable and efficient neural network for modeling various entanglements. Inspired by the traditional solvers, LordNet models the long-range entanglements with a series of matrix multiplications, which can be seen as the low-rank approximation to the general fully-connected layers and extracts the dominant pattern with reduced computational cost. The experiments on solving Poisson's equation and (2D and 3D) Navier-Stokes equation demonstrate that the long-range entanglements from the MSR loss can be well modeled by the LordNet, yielding better accuracy and generalization ability than other neural networks. The results show that the Lordnet can be $40\times$ faster than traditional PDE solvers. In addition, LordNet outperforms other modern neural network architectures in accuracy and efficiency with the smallest parameter size.

Tianrun Chen, Chenglong Fu, Ying Zang et al.

The rapid development of AR/VR brings tremendous demands for 3D content. While the widely-used Computer-Aided Design (CAD) method requires a time-consuming and labor-intensive modeling process, sketch-based 3D modeling offers a potential solution as a natural form of computer-human interaction. However, the sparsity and ambiguity of sketches make it challenging to generate high-fidelity content reflecting creators' ideas. Precise drawing from multiple views or strategic step-by-step drawings is often required to tackle the challenge but is not friendly to novice users. In this work, we introduce a novel end-to-end approach, Deep3DSketch+, which performs 3D modeling using only a single free-hand sketch without inputting multiple sketches or view information. Specifically, we introduce a lightweight generation network for efficient inference in real-time and a structural-aware adversarial training approach with a Stroke Enhancement Module (SEM) to capture the structural information to facilitate learning of the realistic and fine-detailed shape structures for high-fidelity performance. Extensive experiments demonstrated the effectiveness of our approach with the state-of-the-art (SOTA) performance on both synthetic and real datasets.

Xinquan Huang, Wenlei Shi, Qi Meng et al.

Neural networks have shown great potential in accelerating the solution of partial differential equations (PDEs). Recently, there has been a growing interest in introducing physics constraints into training neural PDE solvers to reduce the use of costly data and improve the generalization ability. However, these physics constraints, based on certain finite dimensional approximations over the function space, must resolve the smallest scaled physics to ensure the accuracy and stability of the simulation, resulting in high computational costs from large input, output, and neural networks. This paper proposes a general acceleration methodology called NeuralStagger by spatially and temporally decomposing the original learning tasks into several coarser-resolution subtasks. We define a coarse-resolution neural solver for each subtask, which requires fewer computational resources, and jointly train them with the vanilla physics-constrained loss by simply arranging their outputs to reconstruct the original solution. Due to the perfect parallelism between them, the solution is achieved as fast as a coarse-resolution neural solver. In addition, the trained solvers bring the flexibility of simulating with multiple levels of resolution. We demonstrate the successful application of NeuralStagger on 2D and 3D fluid dynamics simulations, which leads to an additional $10\sim100\times$ speed-up. Moreover, the experiment also shows that the learned model could be well used for optimal control.

Jia Zhang, Yukun Huang, Zheng Zhang et al.

There has been growing research interest in using deep learning based method to achieve fully automated segmentation of lesion in Positron emission tomography computed tomography(PET CT) scans for the prognosis of various cancers. Recent advances in the medical image segmentation shows the nnUNET is feasible for diverse tasks. However, lesion segmentation in the PET images is not straightforward, because lesion and physiological uptake has similar distribution patterns. The Distinction of them requires extra structural information in the CT images. The present paper introduces a nnUNet based method for the lesion segmentation task. The proposed model is designed on the basis of the joint 2D and 3D nnUNET architecture to predict lesions across the whole body. It allows for automated segmentation of potential lesions. We evaluate the proposed method in the context of AutoPet Challenge, which measures the lesion segmentation performance in the metrics of dice score, false-positive volume and false-negative volume.

Lin Huang, Chengxiang Huang, Ziang Wang et al.

Equivariant Graph Neural Networks (EGNNs) have become a widely used approach for modeling 3D atomistic systems. However, mainstream architectures face critical scalability bottlenecks due to the explicit construction of geometric features or dense tensor products on \textit{every} edge. To overcome this, we introduce \textbf{E2Former-V2}, a scalable architecture that integrates algebraic sparsity with hardware-aware execution. We first propose \textbf{E}quivariant \textbf{A}xis-\textbf{A}ligned \textbf{S}parsification (EAAS). EAAS builds on Wigner-$6j$ convolution by exploiting an $\mathrm{SO}(3) \rightarrow \mathrm{SO}(2)$ change of basis to transform computationally expensive dense tensor contractions into efficient, sparse parity re-indexing operations. Building on this representation, we introduce \textbf{On-the-Fly Equivariant Attention}, a fully node-centric mechanism implemented via a custom fused Triton kernel. By eliminating materialized edge tensors and maximizing SRAM utilization, our kernel achieves a \textbf{20$\times$ improvement in TFLOPS} compared to standard implementations. Extensive experiments on the SPICE and OMol25 datasets demonstrate that E2Former-V2 maintains comparable predictive performance while notably accelerating inference. This work demonstrates that large equivariant transformers can be trained efficiently using widely accessible GPU platforms. The code is avalible at https://github.com/IQuestLab/UBio-MolFM/tree/e2formerv2.

Jia Zhang, Tengfei Ma, Tianle Li et al.

Multi-objective molecular optimization requires searching vast chemical spaces under conflicting objectives, where early design decisions strongly constrain downstream outcomes. Existing methods typically rely on a single policy or fixed scalarization, which limits their ability to represent diverse trade-offs and to explore multiple promising design trajectories. We propose ATOM, a multi-agent framework that formulates molecular optimization as a tree-structured search. Each node corresponds to an atomic operation and hosts an agent specialized for a particular objective or decision context. Agents coordinate along different paths of the tree rather than enforcing a global consensus, enabling the method to maintain and compare alternative molecular evolution trajectories. A global memory of past optimization behaviors further supports balanced exploration and exploitation across objectives. This tree-structured interaction enables reasoning over long-horizon dependencies inherent in molecular design. Experiments on challenging multi-objective benchmarks involving activity, synthesizability, and ADMET-related properties show that ATOM consistently achieves improved Pareto coverage and hypervolume over strong baselines. These results demonstrate the effectiveness of pathwise multi-agent coordination for molecular optimization. Code is available at https://anonymous.4open.science/r/ATOM-41CE.

Xihao Xie, Jia Zhang, Rahul Ramachandran et al.

As service-oriented architecture becoming one of the most prevalent techniques to rapidly deliver functionalities to customers, increasingly more reusable software components have been published online in forms of web services. To create a mashup, it gets not only time-consuming but also error-prone for developers to find suitable services from such a sea of services. Service discovery and recommendation has thus attracted significant momentum in both academia and industry. This paper proposes a novel incremental recommend-as-you-go approach to recommending next potential service based on the context of a mashup under construction, considering services that have been selected to the current step as well as its mashup goal. The core technique is an algorithm of learning the embedding of services, which learns their past goal-driven context-aware decision making behaviors in addition to their semantic descriptions and co-occurrence history. A goal exclusionary negative sampling mechanism tailored for mashup development is also developed to improve training performance. Extensive experiments on a real-world dataset demonstrate the effectiveness of our approach.

Xihao Xie, Jia Zhang, Rahul Ramachandran et al.

As increasingly more software services have been published onto the Internet, it remains a significant challenge to recommend suitable services to facilitate scientific workflow composition. This paper proposes a novel NLP-inspired approach to recommending services throughout a workflow development process, based on incrementally learning latent service representation from workflow provenance. A workflow composition process is formalized as a step-wise, context-aware service generation procedure, which is mapped to next-word prediction in a natural language sentence. Historical service dependencies are extracted from workflow provenance to build and enrich a knowledge graph. Each path in the knowledge graph reflects a scenario in a data analytics experiment, which is analogous to a sentence in a conversation. All paths are thus formalized as composable service sequences and are mined, using various patterns, from the established knowledge graph to construct a corpus. Service embeddings are then learned by applying deep learning model from the NLP field. Extensive experiments on the real-world dataset demonstrate the effectiveness and efficiency of the approach.

Zixin Shu, Rui Hua, Dengying Yan et al.

Symptom phenotypes are one of the key types of manifestations for diagnosis and treatment of various disease conditions. However, the diversity of symptom terminologies is one of the major obstacles hindering the analysis and knowledge sharing of various types of symptom-related medical data particularly in the fields of Traditional Chinese Medicine (TCM). Objective: This study aimed to construct an Integrated Ontology of symptom phenotypes (ISPO) to support the data mining of Chinese EMRs and real-world study in TCM field. Methods: To construct an integrated ontology of symptom phenotypes (ISPO), we manually annotated classical TCM textbooks and large-scale Chinese electronic medical records (EMRs) to collect symptom terms with support from a medical text annotation system. Furthermore, to facilitate the semantic interoperability between different terminologies, we incorporated public available biomedical vocabularies by manual mapping between Chinese terms and English terms with cross-references to source vocabularies. In addition, we evaluated the ISPO using independent clinical EMRs to provide a high-usable medical ontology for clinical data analysis. Results: By integrating 78,696 inpatient cases of EMRs, 5 biomedical vocabularies, 21 TCM books and dictionaries, ISPO provides 3,147 concepts, 23,475 terms, and 55,552 definition or contextual texts. Adhering to the taxonomical structure of the related anatomical systems of symptom phenotypes, ISPO provides 12 top-level categories and 79 middle-level sub-categories. The validation of data analysis showed the ISPO has a coverage rate of 95.35%, 98.53% and 92.66% for symptom terms with occurrence rates of 0.5% in additional three independent curated clinical datasets, which can demonstrate the significant value of ISPO in mapping clinical terms to ontologies.

Jia Zhang, Bo Peng, Xi Wu

Currently, existing efforts in Weakly Supervised Semantic Segmentation (WSSS) based on Convolutional Neural Networks (CNNs) have predominantly focused on enhancing the multi-label classification network stage, with limited attention given to the equally important downstream segmentation network. Furthermore, CNN-based local convolutions lack the ability to model the extensive inter-category dependencies. Therefore, this paper introduces a graph reasoning-based approach to enhance WSSS. The aim is to improve WSSS holistically by simultaneously enhancing both the multi-label classification and segmentation network stages. In the multi-label classification network segment, external knowledge is integrated, coupled with GCNs, to globally reason about inter-class dependencies. This encourages the network to uncover features in non-salient regions of images, thereby refining the completeness of generated pseudo-labels. In the segmentation network segment, the proposed Graph Reasoning Mapping (GRM) module is employed to leverage knowledge obtained from textual databases, facilitating contextual reasoning for class representation within image regions. This GRM module enhances feature representation in high-level semantics of the segmentation network's local convolutions, while dynamically learning semantic coherence for individual samples. Using solely image-level supervision, we have achieved state-of-the-art performance in WSSS on the PASCAL VOC 2012 and MS-COCO datasets. Extensive experimentation on both the multi-label classification and segmentation network stages underscores the effectiveness of the proposed graph reasoning approach for advancing WSSS.

Jia Zhang, Zhi Zhou, Lan-Zhe Guo et al.

Vision-language models (VLMs) like CLIP have demonstrated impressive zero-shot ability in image classification tasks by aligning text and images but suffer inferior performance compared with task-specific expert models. On the contrary, expert models excel in their specialized domains but lack zero-shot ability for new tasks. How to obtain both the high performance of expert models and zero-shot ability is an important research direction. In this paper, we attempt to demonstrate that by constructing a model hub and aligning models with their functionalities using model labels, new tasks can be solved in a zero-shot manner by effectively selecting and reusing models in the hub. We introduce a novel paradigm, Model Label Learning (MLL), which bridges the gap between models and their functionalities through a Semantic Directed Acyclic Graph (SDAG) and leverages an algorithm, Classification Head Combination Optimization (CHCO), to select capable models for new tasks. Compared with the foundation model paradigm, it is less costly and more scalable, i.e., the zero-shot ability grows with the sizes of the model hub. Experiments on seven real-world datasets validate the effectiveness and efficiency of MLL, demonstrating that expert models can be effectively reused for zero-shot tasks. Our code will be released publicly.

Erpai Luo, Xinran Wei, Lin Huang et al.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

Xinwu Ye, Yicheng Mao, Jia Zhang et al.

Chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) in natural language to perform complex reasoning. However, chemical reasoning is inherently continuous and structural, and forcing it into discrete linguistic tokens introduces a fundamental representation mismatch that constrains both efficiency and performance. We introduce LatentChem, a latent reasoning interface that decouples chemical computation from textual generation, enabling models to perform multi-step reasoning directly in continuous latent space while emitting language only for final outputs. Remarkably, we observe a consistent emergent behavior: when optimized solely for task success, models spontaneously internalize reasoning, progressively abandoning verbose textual derivations in favor of implicit latent computation. This shift is not merely stylistic but computationally advantageous. Across diverse chemical reasoning benchmarks, LatentChem achieves a 59.88\% non-tie win rate over strong CoT-based baselines on ChemCoTBench, while delivering a 10.84$\times$ average inference speedup. Our results provide empirical evidence that chemical reasoning is more naturally and effectively realized as continuous latent dynamics rather than discretized linguistic trajectories.

Junhao Shen, Mohammad Ausaf Ali Haqqani, Beichen Hu et al.

Due to the rapid growth of scientific publications, identifying all related reference articles in the literature has become increasingly challenging yet highly demanding. Existing methods primarily assess candidate publications from a static perspective, focusing on the content of articles and their structural information, such as citation relationships. There is a lack of research regarding how to account for the evolving impact among papers on their embeddings. Toward this goal, this paper introduces a temporal dimension to paper recommendation strategies. The core idea is to continuously update a paper's embedding when new citation relationships appear, enhancing its relevance for future recommendations. Whenever a citation relationship is added to the literature upon the publication of a paper, the embeddings of the two related papers are updated through a Temporal Graph Neural Network (TGN). A learnable memory update module based on a Recurrent Neural Network (RNN) is utilized to study the evolution of the embedding of a paper in order to predict its reference impact in a future timestamp. Such a TGN-based model learns a pattern of how people's views of the paper may evolve, aiming to guide paper recommendations more precisely. Extensive experiments on an open citation network dataset, including 313,278 articles from https://paperswithcode.com/about PaperWithCode, have demonstrated the effectiveness of the proposed approach.

Cheng Huang, Weizheng Xie, Tsengdar Lee et al.

Glaucoma is a complex group of eye diseases marked by optic nerve damage, commonly linked to elevated intraocular pressure and biomarkers like retinal nerve fiber layer thickness. Understanding how these biomarkers interact is crucial for unraveling glaucoma's underlying mechanisms. In this paper, we propose GlaLSTM, a novel concurrent LSTM stream framework for glaucoma detection, leveraging latent biomarker relationships. Unlike traditional CNN-based models that primarily detect glaucoma from images, GlaLSTM provides deeper interpretability, revealing the key contributing factors and enhancing model transparency. This approach not only improves detection accuracy but also empowers clinicians with actionable insights, facilitating more informed decision-making. Experimental evaluations confirm that GlaLSTM surpasses existing state-of-the-art methods, demonstrating its potential for both advanced biomarker analysis and reliable glaucoma detection.

Chu Wang, Lin Huang, Xinran Wei et al.

Machine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental reliance of these models on fixed-cutoff architectures limits their applicability to macromolecular systems where long-range interactions dominate. We demonstrate that this locality constraint causes force prediction errors to scale monotonically with system size, revealing a critical architectural bottleneck. To overcome this, we establish the systematically designed MolLR25 ({Mol}ecules with {L}ong-{R}ange effect) benchmark up to 1200 atoms, generated using high-fidelity DFT, and introduce E2Former-LSR, an equivariant transformer that explicitly integrates long-range attention blocks. E2Former-LSR exhibits stable error scaling, achieves superior fidelity in capturing non-covalent decay, and maintains precision on complex protein conformations. Crucially, its efficient design provides up to 30% speedup compared to purely local models. This work validates the necessity of non-local architectures for generalizable MLFFs, enabling high-fidelity molecular dynamics for large-scale chemical and biological systems.

Xinran Wei, Yan Pan, Fusong Ju et al.

Locality-driven integration is a pervasive computational pattern in quantum chemistry, arising whenever spatially localized basis functions interact through numerical quadrature or integral screening. The dominant matrix multiplications in these tasks exhibit dynamic, structured sparsity driven by spatial locality, posing significant challenges for both dense batched kernels and generic sparse formats on GPUs. We present KerneLDI, a GPU-oriented framework that addresses this regime by co-designing data layout, screening logic, and matrix-computation operators to realize block-structured matrix multiplication for locality-driven integration. KerneLDI reorganizes operand matrices into a unified block-filtered representation that retains only spatially relevant blocks, and executes the resulting contractions with customized dense block multipliers that adapt proven dense-matmul optimizations to retained block pairs. We develop and evaluate KerneLDI on exchange--correlation (EXC) integration in Kohn--Sham density functional theory, a representative and computationally critical instance of this pattern. Across diverse molecular systems, KerneLDI preserves numerical accuracy while delivering up to 10$\times$ speedup for EXC evaluation over a dense GPU baseline, scales favorably with increasing system size and multi-GPU parallelism, accelerates end-to-end self-consistent field calculations, and yields nearly 6$\times$ throughput improvement for ab initio molecular dynamics.

Lin Huang, Arthur Jiang, XiaoLi Liu et al.

All-atom molecular simulation serves as a quintessential ``computational microscope'' for understanding the machinery of life, yet it remains fundamentally limited by the trade-off between quantum-mechanical (QM) accuracy and biological scale. We present UBio-MolFM, a universal foundation model framework specifically engineered to bridge this gap. UBio-MolFM introduces three synergistic innovations: (1) UBio-Mol26, a large bio-specific dataset constructed via a multi-fidelity ``Two-Pronged Strategy'' that combines systematic bottom-up enumeration with top-down sampling of native protein environments (up to 1,200 atoms); (2) E2Former-V2, a linear-scaling equivariant transformer that integrates Equivariant Axis-Aligned Sparsification (EAAS) and Long-Short Range (LSR) modeling to capture non-local physics with up to ~4x higher inference throughput in our large-system benchmarks; and (3) a Three-Stage Curriculum Learning protocol that transitions from energy initialization to energy-force consistency, with force-focused supervision to mitigate energy offsets. Rigorous benchmarking across microscopic forces and macroscopic observables -- including liquid water structure, ionic solvation, and peptide folding -- demonstrates that UBio-MolFM achieves ab initio-level fidelity on large, out-of-distribution biomolecular systems (up to ~1,500 atoms) and realistic MD observables. By reconciling scalability with quantum precision, UBio-MolFM provides a robust, ready-to-use tool for the next generation of computational biology.

Xuecheng Wu, Junxiao Xue, Xinyi Yin et al.

Affective video facial analysis (AVFA) has emerged as a key research field for building emotion-aware intelligent systems, yet this field continues to suffer from limited data availability. In recent years, the self-supervised learning (SSL) technique of Masked Autoencoders (MAE) has gained momentum, with growing adaptations in its audio-visual contexts. While scaling has proven essential for breakthroughs in general multi-modal learning domains, its specific impact on AVFA remains largely unexplored. Another core challenge in this field is capturing both intra- and inter-modal correlations through scalable audio-visual representations. To tackle these issues, we propose AVF-MAE++, a family of audio-visual MAE models designed to efficiently investigate the scaling properties in AVFA while enhancing cross-modal correlation modeling. Our framework introduces a novel dual masking strategy across audio and visual modalities and strengthens modality encoders with a more holistic design to better support scalable pre-training. Additionally, we present the Iterative Audio-Visual Correlation Learning Module, which improves correlation learning within the SSL paradigm, bridging the limitations of previous methods. To support smooth adaptation and reduce overfitting risks, we further introduce a progressive semantic injection strategy, organizing the model training into three structured stages. Extensive experiments conducted on 17 datasets, covering three major AVFA tasks, demonstrate that AVF-MAE++ achieves consistent state-of-the-art performance across multiple benchmarks. Comprehensive ablation studies further highlight the importance of each proposed component and provide deeper insights into the design choices driving these improvements. Our code and models have been publicly released at Github.

Di He, Shanda Li, Wenlei Shi et al.

Physics-Informed Neural Network (PINN) has become a commonly used machine learning approach to solve partial differential equations (PDE). But, facing high-dimensional secondorder PDE problems, PINN will suffer from severe scalability issues since its loss includes second-order derivatives, the computational cost of which will grow along with the dimension during stacked back-propagation. In this work, we develop a novel approach that can significantly accelerate the training of Physics-Informed Neural Networks. In particular, we parameterize the PDE solution by the Gaussian smoothed model and show that, derived from Stein's Identity, the second-order derivatives can be efficiently calculated without back-propagation. We further discuss the model capacity and provide variance reduction methods to address key limitations in the derivative estimation. Experimental results show that our proposed method can achieve competitive error compared to standard PINN training but is significantly faster. Our code is released at https://github.com/LithiumDA/PINN-without-Stacked-BP.

Jiacheng Tang, Zhiyuan Zhou, Zhuolin He et al.

Planning-oriented end-to-end driving models show great promise, yet they fundamentally learn statistical correlations instead of true causal relationships. This vulnerability leads to causal confusion, where models exploit dataset biases as shortcuts, critically harming their reliability and safety in complex scenarios. To address this, we introduce CausalVAD, a de-confounding training framework that leverages causal intervention. At its core, we design the sparse causal intervention scheme (SCIS), a lightweight, plug-and-play module to instantiate the backdoor adjustment theory in neural networks. SCIS constructs a dictionary of prototypes representing latent driving contexts. It then uses this dictionary to intervene on the model's sparse vectorized queries. This step actively eliminates spurious associations induced by confounders, thereby eliminating spurious factors from the representations for downstream tasks. Extensive experiments on benchmarks like nuScenes show CausalVAD achieves state-of-the-art planning accuracy and safety. Furthermore, our method demonstrates superior robustness against both data bias and noisy scenarios configured to induce causal confusion.

Yingce Xia, Peiran Jin, Shufang Xie et al. · microsoft-research

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, RNA and even cells. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) top performance across different domains, matching or surpassing state-of-the-art specialist models. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Jia Zhang, Chen-Xi Zhang, Yao Liu et al.

Recent advancements in instruction tuning for large language models (LLMs) suggest that a small, high-quality dataset can significantly equip LLMs with instruction-following capabilities, outperforming large datasets often burdened by quality and redundancy issues. However, the challenge lies in automatically identifying valuable subsets from large datasets to boost both the effectiveness and efficiency of instruction tuning. In this paper, we first establish data selection criteria based on three distinct aspects of data value: diversity, difficulty, and dependability, and then propose the D3 method comprising two key steps of scoring and selection. Specifically, in the scoring step, we define the diversity function to measure sample distinctiveness and introduce the uncertainty-based prediction difficulty to evaluate sample difficulty by mitigating the interference of context-oriented generation diversity. Additionally, we integrate an external LLM for dependability assessment. In the selection step, we formulate the D3 weighted coreset objective, which jointly optimizes three aspects of data value to solve for the most valuable subset. The two steps of D3 can iterate multiple rounds, incorporating feedback to refine the selection focus adaptively. Experiments on both public datasets and the real-world Taobao Live application demonstrate the effectiveness of D3 in endowing LLMs with competitive or even superior instruction-following capabilities using less than 10\% of the entire dataset.

Yunyang Li, Zaishuo Xia, Lin Huang et al.

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources required to construct the Kohn-Sham Hamiltonian. In response to these limitations, current research has employed deep-learning models to efficiently predict molecular and solid Hamiltonians, with roto-translational symmetries encoded in their neural networks. However, the scalability of prior models may be problematic when applied to large molecules, resulting in non-physical predictions of ground-state properties. In this study, we generate a substantially larger training set (PubChemQH) than used previously and use it to create a scalable model for DFT calculations with physical accuracy. For our model, we introduce a loss function derived from physical principles, which we call Wavefunction Alignment Loss (WALoss). WALoss involves performing a basis change on the predicted Hamiltonian to align it with the observed one; thus, the resulting differences can serve as a surrogate for orbital energy differences, allowing models to make better predictions for molecular orbitals and total energies than previously possible. WALoss also substantially accelerates self-consistent-field (SCF) DFT calculations. Here, we show it achieves a reduction in total energy prediction error by a factor of 1347 and an SCF calculation speed-up by a factor of 18%. These substantial improvements set new benchmarks for achieving accurate and applicable predictions in larger molecular systems.

Cheng Huang, Weizheng Xie, Tsengdar J. Lee et al.

Structural changes in main retinal blood vessels serve as critical biomarkers for the onset and progression of glaucoma. Identifying these vessels is vital for vascular modeling yet highly challenging. This paper proposes X-GAN, a generative AI-powered unsupervised segmentation model designed for extracting main blood vessels from Optical Coherence Tomography Angiography (OCTA) images. The process begins with the Space Colonization Algorithm (SCA) to rapidly generate a skeleton of vessels, featuring their radii. By synergistically integrating the generative adversarial network (GAN) with biostatistical modeling of vessel radii, X-GAN enables a fast reconstruction of both 2D and 3D representations of the vessels. Based on this reconstruction, X-GAN achieves nearly 100\% segmentation accuracy without relying on labeled data or high-performance computing resources. Experimental results confirm X-GAN's superiority in evaluating main vessel segmentation compared to existing deep learning models.

Cheng Huang, Weizheng Xie, Karanjit Kooner et al.

Early and accurate detection of glaucoma is critical to prevent irreversible vision loss. However, existing methods often rely on unimodal data and lack interpretability, limiting their clinical utility. In this paper, we present GlaBoost, a multimodal gradient boosting framework that integrates structured clinical features, fundus image embeddings, and expert-curated textual descriptions for glaucoma risk prediction. GlaBoost extracts high-level visual representations from retinal fundus photographs using a pretrained convolutional encoder and encodes free-text neuroretinal rim assessments using a transformer-based language model. These heterogeneous signals, combined with manually assessed risk scores and quantitative ophthalmic indicators, are fused into a unified feature space for classification via an enhanced XGBoost model. Experiments conducted on a real-world annotated dataset demonstrate that GlaBoost significantly outperforms baseline models, achieving a validation accuracy of 98.71%. Feature importance analysis reveals clinically consistent patterns, with cup-to-disc ratio, rim pallor, and specific textual embeddings contributing most to model decisions. GlaBoost offers a transparent and scalable solution for interpretable glaucoma diagnosis and can be extended to other ophthalmic disorders.

Gongbo Zhang, Yanting Li, Renqian Luo et al. · microsoft-research

Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from critical limitations: training objectives seldom target function directly, discrete sequences and continuous coordinates are optimized in isolation, and conformational ensembles are under-modeled. We present UniGenX, a unified generative foundation model that addresses these gaps by co-generating sequences and coordinates under direct functional and property objectives across proteins, molecules, and materials. UniGenX represents heterogeneous inputs as a mixed stream of symbolic and numeric tokens, where a decoder-only autoregressive transformer provides global context and a conditional diffusion head generates numeric fields steered by task-specific tokens. Besides the new high SOTAs on structure prediction tasks, the model demonstrates state-of-the-art or competitive performance for the function-aware generation across domains: in materials, it achieves "conflicted" multi-property conditional generation, yielding 436 crystal candidates meeting triple constraints, including 11 with novel compositions; in chemistry, it sets new benchmarks on five property targets and conformer ensemble generation on GEOM; and in biology, it improves success in modeling protein induced fit (RMSD < 2 Å) by over 23-fold and enhances EC-conditioned enzyme design. Ablation studies and cross-domain transfer substantiate the benefits of joint discrete-continuous training, establishing UniGenX as a significant advance from prediction to controllable, function-aware generation.

Yunyang Li, Lin Huang, Zhihao Ding et al.

Equivariant Graph Neural Networks (EGNNs) have demonstrated significant success in modeling microscale systems, including those in chemistry, biology and materials science. However, EGNNs face substantial computational challenges due to the high cost of constructing edge features via spherical tensor products, making them impractical for large-scale systems. To address this limitation, we introduce E2Former, an equivariant and efficient transformer architecture that incorporates the Wigner $6j$ convolution (Wigner $6j$ Conv). By shifting the computational burden from edges to nodes, the Wigner $6j$ Conv reduces the complexity from $O(|\mathcal{E}|)$ to $ O(| \mathcal{V}|)$ while preserving both the model's expressive power and rotational equivariance. We show that this approach achieves a 7x-30x speedup compared to conventional $\mathrm{SO}(3)$ convolutions. Furthermore, our empirical results demonstrate that the derived E2Former mitigates the computational challenges of existing approaches without compromising the ability to capture detailed geometric information. This development could suggest a promising direction for scalable and efficient molecular modeling.

Xuecheng Wu, Dingkang Yang, Danlei Huang et al.

Short-form videos (SVs) have become a vital part of our online routine for acquiring and sharing information. Their multimodal complexity poses new challenges for video analysis, highlighting the need for video emotion analysis (VEA) within the community. Given the limited availability of SVs emotion data, we introduce eMotions, a large-scale dataset consisting of 27,996 videos with full-scale annotations. To ensure quality and reduce subjective bias, we emphasize better personnel allocation and propose a multi-stage annotation procedure. Additionally, we provide the category-balanced and test-oriented variants through targeted sampling to meet diverse needs. While there have been significant studies on videos with clear emotional cues (e.g., facial expressions), analyzing emotions in SVs remains a challenging task. The challenge arises from the broader content diversity, which introduces more distinct semantic gaps and complicates the representations learning of emotion-related features. Furthermore, the prevalence of audio-visual co-expressions in SVs leads to the local biases and collective information gaps caused by the inconsistencies in emotional expressions. To tackle this, we propose AV-CANet, an end-to-end audio-visual fusion network that leverages video transformer to capture semantically relevant representations. We further introduce the Local-Global Fusion Module designed to progressively capture the correlations of audio-visual features. Besides, EP-CE Loss is constructed to globally steer optimizations with tripolar penalties. Extensive experiments across three eMotions-related datasets and four public VEA datasets demonstrate the effectiveness of our proposed AV-CANet, while providing broad insights for future research. Moreover, we conduct ablation studies to examine the critical components of our method. Dataset and code will be made available at Github.

Xihao Xie, Jia Zhang, Rahul Ramachandran et al.

Increasingly, more software services have been published onto the Internet, making it a big challenge to recommend services in the process of a scientific workflow composition. In this paper, a novel context-aware approach is proposed to recommending next services in a workflow development process, through learning service representation and service selection decision making behaviors from workflow provenance. Inspired by natural language sentence generation, the composition process of a scientific workflow is formalized as a step-wise procedure within the context of the goal of workflow, and the problem of next service recommendation is mapped to next word prediction. Historical service dependencies are first extracted from scientific workflow provenance to build a knowledge graph. Service sequences are then generated based on diverse composition path generation strategies. Afterwards, the generated corpus of composition paths are leveraged to study previous decision making strategies. Such a trained goal-oriented next service prediction model will be used to recommend top K candidate services during workflow composition process. Extensive experiments on a real-word repository have demonstrated the effectiveness of this approach.

Cheng Huang, Nyima Tashi, Fan Gao et al.

Tibetan, one of the major low-resource languages in Asia, presents unique linguistic and sociocultural characteristics that pose both challenges and opportunities for AI research. Despite increasing interest in developing AI systems for underrepresented languages, Tibetan has received limited attention due to a lack of accessible data resources, standardized benchmarks, and dedicated tools. This paper provides a comprehensive survey of the current state of Tibetan AI in the AI domain, covering textual and speech data resources, NLP tasks, machine translation, speech recognition, and recent developments in LLMs. We systematically categorize existing datasets and tools, evaluate methods used across different tasks, and compare performance where possible. We also identify persistent bottlenecks such as data sparsity, orthographic variation, and the lack of unified evaluation metrics. Additionally, we discuss the potential of cross-lingual transfer, multi-modal learning, and community-driven resource creation. This survey aims to serve as a foundational reference for future work on Tibetan AI research and encourages collaborative efforts to build an inclusive and sustainable AI ecosystem for low-resource languages.

Ganxi Xu, Jinyi Long, Jia Zhang

Visual prostheses hold great promise for restoring vision in blind individuals. While researchers have successfully utilized M/EEG signals to evoke visual perceptions during the brain decoding stage of visual prostheses, the complementary process of converting images into M/EEG signals in the brain encoding stage remains largely unexplored, hindering the formation of a complete functional pipeline. In this work, we present, to our knowledge, the first image-to-brain signal framework that generates M/EEG from images by leveraging denoising diffusion probabilistic models enhanced with cross-attention mechanisms. Specifically, the proposed framework comprises two key components: a pretrained CLIP visual encoder that extracts rich semantic representations from input images, and a cross-attention enhanced U-Net diffusion model that reconstructs brain signals through iterative denoising. Unlike conventional generative models that rely on simple concatenation for conditioning, our cross-attention modules capture the complex interplay between visual features and brain signal representations, enabling fine-grained alignment during generation. We evaluate the framework on two multimodal benchmark datasets and demonstrate that it generates biologically plausible brain signals. We also present visualizations of M/EEG topographies across all subjects in both datasets, providing intuitive demonstrations of intra-subject and inter-subject variations in brain signals.

Jia Zhang, Yao Liu, Chen-Xi Zhang et al.

Aligning Large Language Models (LLMs) with diverse human values requires moving beyond a single holistic "better-than" preference criterion. While collecting fine-grained, aspect-specific preference data is more reliable and scalable, existing methods like Direct Preference Optimization (DPO) struggle with the severe noise and conflicts inherent in such aggregated datasets. In this paper, we tackle this challenge from a data-centric perspective. We first derive the Direct Multi-Preference Optimization (DMPO) objective, and uncover a key Preference Divergence (PD) term that quantifies inter-aspect preference conflicts. Instead of using this term for direct optimization, we leverage it to formulate a novel, theoretically-grounded data selection principle. Our principle advocates for selecting a subset of high-consensus data-identified by the most negative PD values-for efficient DPO training. We prove the optimality of this strategy by analyzing the loss bounds of the DMPO objective in the selection problem. To operationalize our approach, we introduce practical methods of PD term estimation and length bias mitigation, thereby proposing our PD selection method. Evaluation on the UltraFeedback dataset with three varying conflict levels shows that our simple yet effective strategy achieves over 10% relative improvement against both the standard holistic preference and a stronger oracle using aggregated preference signals, all while boosting training efficiency and obviating the need for intractable holistic preference annotating, unlocking the potential of robust LLM alignment via fine-grained preference signals.

Xuecheng Wu, Danlei Huang, Heli Sun et al.

Advances in Generative AI have made video-level deepfake detection increasingly challenging, exposing the limitations of current detection techniques. In this paper, we present HOLA, our solution to the Video-Level Deepfake Detection track of 2025 1M-Deepfakes Detection Challenge. Inspired by the success of large-scale pre-training in the general domain, we first scale audio-visual self-supervised pre-training in the multimodal video-level deepfake detection, which leverages our self-built dataset of 1.81M samples, thereby leading to a unified two-stage framework. To be specific, HOLA features an iterative-aware cross-modal learning module for selective audio-visual interactions, hierarchical contextual modeling with gated aggregations under the local-global perspective, and a pyramid-like refiner for scale-aware cross-grained semantic enhancements. Moreover, we propose the pseudo supervised singal injection strategy to further boost model performance. Extensive experiments across expert models and MLLMs impressivly demonstrate the effectiveness of our proposed HOLA. We also conduct a series of ablation studies to explore the crucial design factors of our introduced components. Remarkably, our HOLA ranks 1st, outperforming the second by 0.0476 AUC on the TestA set.

Ganxi Xu, Jinyi Long, Jia Zhang

Brain decoding currently faces significant challenges in individual differences, modality alignment, and high-dimensional embeddings. To address individual differences, researchers often use source subject data, which leads to issues such as privacy leakage and heavy data storage burdens. In modality alignment, current works focus on aligning the softmax probability distribution but neglect the alignment of marginal probability distributions, resulting in modality misalignment. Additionally, images and text are aligned separately with fMRI without considering the complex interplay between images and text, leading to poor image reconstruction. Finally, the enormous dimensionality of CLIP embeddings causes significant computational costs. Although the dimensionality of CLIP embeddings can be reduced by ignoring the number of patches obtained from images and the number of tokens acquired from text, this comes at the cost of a significant drop in model performance, creating a dilemma. To overcome these limitations, we propose a source-free domain adaptation-based brain decoding framework.

Khrystyna Semkiv, Jia Zhang, Maria Laura Ferster et al.

Artifacts in the electroencephalogram (EEG) degrade signal quality and impact the analysis of brain activity. Current methods for detecting artifacts in sleep EEG rely on simple threshold-based algorithms that require manual intervention, which is time-consuming and impractical due to the vast volume of data that novel mobile recording systems generate. We propose a convolutional neural network (CNN) model incorporating a convolutional block attention module (CNN-CBAM) to detect and identify the location of artifacts in the sleep EEG with attention maps. We benchmarked this model against six other machine learning and signal processing approaches. We trained/tuned all models on 72 manually annotated EEG recordings obtained during home-based monitoring from 18 healthy participants with a mean (SD) age of 68.05 y ($\pm$5.02). We tested them on 26 separate recordings from 6 healthy participants with a mean (SD) age of 68.33 y ($\pm$4.08), with contained artifacts in 4\% of epochs. CNN-CBAM achieved the highest area under the receiver operating characteristic curve (0.88), sensitivity (0.81), and specificity (0.86) when compared to the other approaches. The attention maps from CNN-CBAM localized artifacts within the epoch with a sensitivity of 0.71 and specificity of 0.67. This work demonstrates the feasibility of automating the detection and localization of artifacts in wearable sleep EEG.

Lin Huang, Lijun Wu, Jia Zhang et al.

Time series forecasting plays a key role in a variety of domains. In a lot of real-world scenarios, there exist multiple forecasting entities (e.g. power station in the solar system, stations in the traffic system). A straightforward forecasting solution is to mine the temporal dependency for each individual entity through 1d-CNN, RNN, transformer, etc. This approach overlooks the relations between these entities and, in consequence, loses the opportunity to improve performance using spatial-temporal relation. However, in many real-world scenarios, beside explicit relation, there could exist crucial yet implicit relation between entities. How to discover the useful implicit relation between entities and effectively utilize the relations for each entity under various circumstances is crucial. In order to mine the implicit relation between entities as much as possible and dynamically utilize the relation to improve the forecasting performance, we propose an attentional multi-graph neural network with automatic graph learning (A2GNN) in this work. Particularly, a Gumbel-softmax based auto graph learner is designed to automatically capture the implicit relation among forecasting entities. We further propose an attentional relation learner that enables every entity to dynamically pay attention to its preferred relations. Extensive experiments are conducted on five real-world datasets from three different domains. The results demonstrate the effectiveness of A2GNN beyond several state-of-the-art methods.

Lin Huang, Qiyuan Dong, Lijun Wu et al.

As a specific semantic segmentation task, aerial imagery segmentation has been widely employed in high spatial resolution (HSR) remote sensing images understanding. Besides common issues (e.g. large scale variation) faced by general semantic segmentation tasks, aerial imagery segmentation has some unique challenges, the most critical one among which lies in foreground-background imbalance. There have been some recent efforts that attempt to address this issue by proposing sophisticated neural network architectures, since they can be used to extract informative multi-scale feature representations and increase the discrimination of object boundaries. Nevertheless, many of them merely utilize those multi-scale representations in ad-hoc measures but disregard the fact that the semantic meaning of objects with various sizes could be better identified via receptive fields of diverse ranges. In this paper, we propose Adaptive Focus Framework (AF$_2$), which adopts a hierarchical segmentation procedure and focuses on adaptively utilizing multi-scale representations generated by widely adopted neural network architectures. Particularly, a learnable module, called Adaptive Confidence Mechanism (ACM), is proposed to determine which scale of representation should be used for the segmentation of different objects. Comprehensive experiments show that AF$_2$ has significantly improved the accuracy on three widely used aerial benchmarks, as fast as the mainstream method.

Gaetano Scebba, Jia Zhang, Sabrina Catanzaro et al.

Chronic wounds significantly impact quality of life. If not properly managed, they can severely deteriorate. Image-based wound analysis could aid in objectively assessing the wound status by quantifying important features that are related to healing. However, the high heterogeneity of the wound types, image background composition, and capturing conditions challenge the robust segmentation of wound images. We present Detect-and-Segment (DS), a deep learning approach to produce wound segmentation maps with high generalization capabilities. In our approach, dedicated deep neural networks detected the wound position, isolated the wound from the uninformative background, and computed the wound segmentation map. We evaluated this approach using one data set with images of diabetic foot ulcers. For further testing, 4 supplemental independent data sets with larger variety of wound types from different body locations were used. The Matthews' correlation coefficient (MCC) improved from 0.29 when computing the segmentation on the full image to 0.85 when combining detection and segmentation in the same approach. When tested on the wound images drawn from the supplemental data sets, the DS approach increased the mean MCC from 0.17 to 0.85. Furthermore, the DS approach enabled the training of segmentation models with up to 90% less training data while maintaining the segmentation performance.

Wenlei Shi, Xinran Wei, Jia Zhang et al.

Multi-agent reinforcement learning (MARL) has been increasingly explored to learn the cooperative policy towards maximizing a certain global reward. Many existing studies take advantage of graph neural networks (GNN) in MARL to propagate critical collaborative information over the interaction graph, built upon inter-connected agents. Nevertheless, the vanilla GNN approach yields substantial defects in dealing with complex real-world scenarios since the generic message passing mechanism is ineffective between heterogeneous vertices and, moreover, simple message aggregation functions are incapable of accurately modeling the combinational interactions from multiple neighbors. While adopting complex GNN models with more informative message passing and aggregation mechanisms can obviously benefit heterogeneous vertex representations and cooperative policy learning, it could, on the other hand, increase the training difficulty of MARL and demand more intense and direct reward signals compared to the original global reward. To address these challenges, we propose a new cooperative learning framework with pre-trained heterogeneous observation representations. Particularly, we employ an encoder-decoder based graph attention to learn the intricate interactions and heterogeneous representations that can be more easily leveraged by MARL. Moreover, we design a pre-training with local actor-critic algorithm to ease the difficulty in cooperative policy learning. Extensive experiments over real-world scenarios demonstrate that our new approach can significantly outperform existing MARL baselines as well as operational research solutions that are widely-used in industry.

Hao Wang, Jia Zhang, Yingce Xia et al.

Semantic code search, which aims to retrieve code snippets relevant to a given natural language query, has attracted many research efforts with the purpose of accelerating software development. The huge amount of online publicly available code repositories has prompted the employment of deep learning techniques to build state-of-the-art code search models. Particularly, they leverage deep neural networks to embed codes and queries into a unified semantic vector space and then use the similarity between code's and query's vectors to approximate the semantic correlation between code and the query. However, most existing studies overlook the code's intrinsic structural logic, which indeed contains a wealth of semantic information, and fails to capture intrinsic features of codes. In this paper, we propose a new deep learning architecture, COSEA, which leverages convolutional neural networks with layer-wise attention to capture the valuable code's intrinsic structural logic. To further increase the learning efficiency of COSEA, we propose a variant of contrastive loss for training the code search model, where the ground-truth code should be distinguished from the most similar negative sample. We have implemented a prototype of COSEA. Extensive experiments over existing public datasets of Python and SQL have demonstrated that COSEA can achieve significant improvements over state-of-the-art methods on code search tasks.

Zhenhui Xu, Guolin Ke, Jia Zhang et al.

Model compression has become necessary when applying neural networks (NN) into many real application tasks that can accept slightly-reduced model accuracy with strict tolerance to model complexity. Recently, Knowledge Distillation, which distills the knowledge from well-trained and highly complex teacher model into a compact student model, has been widely used for model compression. However, under the strict requirement on the resource cost, it is quite challenging to achieve comparable performance with the teacher model, essentially due to the drastically-reduced expressiveness ability of the compact student model. Inspired by the nature of the expressiveness ability in Neural Networks, we propose to use multi-segment activation, which can significantly improve the expressiveness ability with very little cost, in the compact student model. Specifically, we propose a highly efficient multi-segment activation, called Light Multi-segment Activation (LMA), which can rapidly produce multiple linear regions with very few parameters by leveraging the statistical information. With using LMA, the compact student model is capable of achieving much better performance effectively and efficiently, than the ReLU-equipped one with same model scale. Furthermore, the proposed method is compatible with other model compression techniques, such as quantization, which means they can be used jointly for better compression performance. Experiments on state-of-the-art NN architectures over the real-world tasks demonstrate the effectiveness and extensibility of the LMA.

Xihan Li, Jia Zhang, Jiang Bian et al.

Resource balancing within complex transportation networks is one of the most important problems in real logistics domain. Traditional solutions on these problems leverage combinatorial optimization with demand and supply forecasting. However, the high complexity of transportation routes, severe uncertainty of future demand and supply, together with non-convex business constraints make it extremely challenging in the traditional resource management field. In this paper, we propose a novel sophisticated multi-agent reinforcement learning approach to address these challenges. In particular, inspired by the externalities especially the interactions among resource agents, we introduce an innovative cooperative mechanism for state and reward design resulting in more effective and efficient transportation. Extensive experiments on a simulated ocean transportation service demonstrate that our new approach can stimulate cooperation among agents and lead to much better performance. Compared with traditional solutions based on combinatorial optimization, our approach can give rise to a significant improvement in terms of both performance and stability.

Patrick Schwab, Gaetano Scebba, Jia Zhang et al.

With tens of thousands of electrocardiogram (ECG) records processed by mobile cardiac event recorders every day, heart rhythm classification algorithms are an important tool for the continuous monitoring of patients at risk. We utilise an annotated dataset of 12,186 single-lead ECG recordings to build a diverse ensemble of recurrent neural networks (RNNs) that is able to distinguish between normal sinus rhythms, atrial fibrillation, other types of arrhythmia and signals that are too noisy to interpret. In order to ease learning over the temporal dimension, we introduce a novel task formulation that harnesses the natural segmentation of ECG signals into heartbeats to drastically reduce the number of time steps per sequence. Additionally, we extend our RNNs with an attention mechanism that enables us to reason about which heartbeats our RNNs focus on to make their decisions. Through the use of attention, our model maintains a high degree of interpretability, while also achieving state-of-the-art classification performance with an average F1 score of 0.79 on an unseen test set (n=3,658).

Jia Zhang, Zheng Wang, Qian Li et al.

In this work, we study the guaranteed delivery model which is widely used in online display advertising. In the guaranteed delivery scenario, ad exposures (which are also called impressions in some works) to users are guaranteed by contracts signed in advance between advertisers and publishers. A crucial problem for the advertising platform is how to fully utilize the valuable user traffic to generate as much as possible revenue. Different from previous works which usually minimize the penalty of unsatisfied contracts and some other cost (e.g. representativeness), we propose the novel consumption minimization model, in which the primary objective is to minimize the user traffic consumed to satisfy all contracts. Under this model, we develop a near optimal method to deliver ads for users. The main advantage of our method lies in that it consumes nearly as least as possible user traffic to satisfy all contracts, therefore more contracts can be accepted to produce more revenue. It also enables the publishers to estimate how much user traffic is redundant or short so that they can sell or buy this part of traffic in bulk in the exchange market. Furthermore, it is robust with regard to priori knowledge of user type distribution. Finally, the simulation shows that our method outperforms the traditional state-of-the-art methods.

Jia Zhang, Weidong Ma, Tao Qin et al.

Selling reserved instances (or virtual machines) is a basic service in cloud computing. In this paper, we consider a more flexible pricing model for instance reservation, in which a customer can propose the time length and number of resources of her request, while in today's industry, customers can only choose from several predefined reservation packages. Under this model, we design randomized mechanisms for customers coming online to optimize social welfare and providers' revenue. We first consider a simple case, where the requests from the customers do not vary too much in terms of both length and value density. We design a randomized mechanism that achieves a competitive ratio $\frac{1}{42}$ for both \emph{social welfare} and \emph{revenue}, which is a improvement as there is usually no revenue guarantee in previous works such as \cite{azar2015ec,wang2015selling}. This ratio can be improved up to $\frac{1}{11}$ when we impose a realistic constraint on the maximum number of resources used by each request. On the hardness side, we show an upper bound $\frac{1}{3}$ on competitive ratio for any randomized mechanism. We then extend our mechanism to the general case and achieve a competitive ratio $\frac{1}{42\log k\log T}$ for both social welfare and revenue, where $T$ is the ratio of the maximum request length to the minimum request length and $k$ is the ratio of the maximum request value density to the minimum request value density. This result outperforms the previous upper bound $\frac{1}{CkT}$ for deterministic mechanisms \cite{wang2015selling}. We also prove an upper bound $\frac{2}{\log 8kT}$ for any randomized mechanism. All the mechanisms we provide are in a greedy style. They are truthful and easy to be integrated into practical cloud systems.