Zhao Xu

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

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

Haiyang Yu, Zhao Xu, Xiaofeng Qian et al.

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant network, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the innovative design of QHNet architecture, which not only obeys the underlying symmetries, but also enables the reduction of number of tensor products by 92\%. In addition, QHNet prevents the exponential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular systems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50\% less memory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (\url{https://github.com/divelab/AIRS}).

Yugui Liu, Yibo Ding, Xudong Li et al.

Energy-intensive data centers (DCs) have emerged as substantial and flexible loads in modern power systems, underscoring the critical need for computation-electricity coordination. Harnessing the spatio-temporal flexibility of DC workloads is a promising approach to facilitate this coordination. However, existing studies overlook the collaborative potential of computational resource sharing among geo-distributed DCs, thereby failing to fully unlock this flexibility. In this paper, a bi-level computation-electricity coordination framework is proposed to explicitly capture the bidirectional interactions between DCs and power grid. Firstly, a peer-to-peer cloud service market (P2P-CSM) for geo-distributed DCs is proposed, which enables bilateral cloud service transactions to leverage regional heterogeneities (e.g., electricity prices, cooling efficiency). Secondly, locational marginal prices are embedded into the framework to reflect network congestion and nodal price disparities. Thirdly, a dual consensus alternating direction method of multipliers (ADMM)-based decentralized algorithm is developed as the P2P market clearing algorithm, and a bisection-assisted iterative algorithm is proposed to ensure rigorous convergence of the framework. Case studies conducted on modified IEEE 30-bus system validate that the P2P-CSM achieves a win-win computation-electricity coordination: it not only increases total DC operational profit by 22.8\%, but also effectively alleviates grid congestion and yields a 3.2\% reduction in total energy consumption.

Shengchao Liu, Yanjing Li, Zhuoxinran Li et al.

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

Jiaqi Ruan, Gaoqi Liang, Huan Zhao et al.

Applying large language models (LLMs) to modern power systems presents a promising avenue for enhancing decision-making and operational efficiency. However, this action may also incur potential security threats, which have not been fully recognized so far. To this end, this article analyzes potential threats incurred by applying LLMs to power systems, emphasizing the need for urgent research and development of countermeasures.

Tian Lan, Felix Henry, Bin Zhu et al.

Current Information Seeking (InfoSeeking) agents struggle to maintain focus and coherence during long-horizon exploration, as tracking search states, including planning procedure and massive search results, within one plain-text context is inherently fragile. To address this, we introduce \textbf{Table-as-Search (TaS)}, a structured planning framework that reformulates the InfoSeeking task as a Table Completion task. TaS maps each query into a structured table schema maintained in an external database, where rows represent search candidates and columns denote constraints or required information. This table precisely manages the search states: filled cells strictly record the history and search results, while empty cells serve as an explicit search plan. Crucially, TaS unifies three distinct InfoSeeking tasks: Deep Search, Wide Search, and the challenging DeepWide Search. Extensive experiments demonstrate that TaS significantly outperforms numerous state-of-the-art baselines across three kinds of benchmarks, including multi-agent framework and commercial systems. Furthermore, our analysis validates the TaS's superior robustness in long-horizon InfoSeeking, alongside its efficiency, scalability and flexibility. Code and datasets are publicly released at https://github.com/AIDC-AI/Marco-Search-Agent.

Minghao Fu, Guo-Hua Wang, Tianyu Cui et al.

Text-to-image diffusion models deliver high-quality images, yet aligning them with human preferences remains challenging. We revisit diffusion-based Direct Preference Optimization (DPO) for these models and identify a critical pathology: enlarging the preference margin does not necessarily improve generation quality. In particular, the standard Diffusion-DPO objective can increase the reconstruction error of both winner and loser branches. Consequently, degradation of the less-preferred outputs can become sufficiently severe that the preferred branch is also adversely affected even as the margin grows. To address this, we introduce Diffusion-SDPO, a safeguarded update rule that preserves the winner by adaptively scaling the loser gradient according to its alignment with the winner gradient. A first-order analysis yields a closed-form scaling coefficient that guarantees the error of the preferred output is non-increasing at each optimization step. Our method is simple, model-agnostic, broadly compatible with existing DPO-style alignment frameworks and adds only marginal computational overhead. Across standard text-to-image benchmarks, Diffusion-SDPO delivers consistent gains over preference-learning baselines on automated preference, aesthetic, and prompt alignment metrics. Code is publicly available at https://github.com/AIDC-AI/Diffusion-SDPO.

Bhushan Kotnis, Kiril Gashteovski, Julia Gastinger et al.

With Human-Centric Research (HCR) we can steer research activities so that the research outcome is beneficial for human stakeholders, such as end users. But what exactly makes research human-centric? We address this question by providing a working definition and define how a research pipeline can be split into different stages in which human-centric components can be added. Additionally, we discuss existing NLP with HCR components and define a series of guiding questions, which can serve as starting points for researchers interested in exploring human-centric research approaches. We hope that this work would inspire researchers to refine the proposed definition and to pose other questions that might be meaningful for achieving HCR.

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

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

Sascha Saralajew, Ammar Shaker, Zhao Xu et al.

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

Xue Lyu, Youwei Jia, Zhao Xu et al.

This paper proposes a novel wind power smoothing control paradigm in context of performance-based regulation service. Conventional methods aim at adjusting wind power output using hard-coded filtering algorithms that can result in visually smoothed power output with unmeasurable impacts on system generation-demand balance. Distinguished from conventional methods, the newly proposed control method smooths wind power output from a power system perspective by using the regulation mileage as a key performance indicator. To simultaneously address the system needs and maximize wind energy harvesting, a mileage-responsive framework is developed to enable wind farms to optimally generate smoothing power. The effectiveness of the proposed method is well demonstrated through case studies, of which the simulation results shows a great potential for practical applications.

Weijia Zhang, Jindong Han, Zhao Xu et al.

The integration of machine learning techniques has become a cornerstone in the development of intelligent urban services, significantly contributing to the enhancement of urban efficiency, sustainability, and overall livability. Recent advancements in foundational models, such as ChatGPT, have introduced a paradigm shift within the fields of machine learning and artificial intelligence. These models, with their exceptional capacity for contextual comprehension, problem-solving, and task adaptability, present a transformative opportunity to reshape the future of smart cities and drive progress toward Urban General Intelligence (UGI). Despite increasing attention to Urban Foundation Models (UFMs), this rapidly evolving field faces critical challenges, including the lack of clear definitions, systematic reviews, and universalizable solutions. To address these issues, this paper first introduces the definition and concept of UFMs and highlights the distinctive challenges involved in their development. Furthermore, we present a data-centric taxonomy that classifies existing research on UFMs according to the various urban data modalities and types. In addition, we propose a prospective framework designed to facilitate the realization of versatile UFMs, aimed at overcoming the identified challenges and driving further progress in this field. Finally, this paper explores the wide-ranging applications of UFMs within urban contexts, illustrating their potential to significantly impact and transform urban systems. A comprehensive collection of relevant research papers and open-source resources have been collated and are continuously updated at: https://github.com/usail-hkust/Awesome-Urban-Foundation-Models.

Zhengyang Zhang, Han Fang, Zhao Xu et al.

Composite materials with 3D architectures are desirable in a variety of applications for the capability of tailoring their properties to meet multiple functional requirements. By the arrangement of materials' internal components, structure design is of great significance in tuning the properties of the composites. However, most of the composite structures are proposed by empirical designs following existing patterns. Hindered by the complexity of 3D structures, it is hard to extract customized structures with multiple desired properties from large design space. Here we report a multi-objective driven Wasserstein generative adversarial network (MDWGAN) to implement inverse designs of 3D composite structures according to given geometrical, structural and mechanical requirements. Our framework consists a GAN based network which generates 3D composite structures possessing with similar geometrical and structural features to the target dataset. Besides, multiple objectives are introduced to our framework for the control of mechanical property and isotropy of the composites. Real time calculation of the properties in training iterations is achieved by an accurate surrogate model. We constructed a small and concise dataset to illustrate our framework. With multiple objectives combined by their weight, and the 3D-GAN act as a soft constraint, our framework is proved to be capable of tuning the properties of the generated composites in multiple aspects, while keeping the selected features of different kinds of structures. The feasibility on small dataset and potential scalability on objectives of other properties make our work a novel, effective approach to provide fast, experience free composite structure designs for various functional materials.

Xinjie Zhang, Jintao Guo, Shanshan Zhao et al.

Recent years have seen remarkable progress in both multimodal understanding models and image generation models. Despite their respective successes, these two domains have evolved independently, leading to distinct architectural paradigms: While autoregressive-based architectures have dominated multimodal understanding, diffusion-based models have become the cornerstone of image generation. Recently, there has been growing interest in developing unified frameworks that integrate these tasks. The emergence of GPT-4o's new capabilities exemplifies this trend, highlighting the potential for unification. However, the architectural differences between the two domains pose significant challenges. To provide a clear overview of current efforts toward unification, we present a comprehensive survey aimed at guiding future research. First, we introduce the foundational concepts and recent advancements in multimodal understanding and text-to-image generation models. Next, we review existing unified models, categorizing them into three main architectural paradigms: diffusion-based, autoregressive-based, and hybrid approaches that fuse autoregressive and diffusion mechanisms. For each category, we analyze the structural designs and innovations introduced by related works. Additionally, we compile datasets and benchmarks tailored for unified models, offering resources for future exploration. Finally, we discuss the key challenges facing this nascent field, including tokenization strategy, cross-modal attention, and data. As this area is still in its early stages, we anticipate rapid advancements and will regularly update this survey. Our goal is to inspire further research and provide a valuable reference for the community. The references associated with this survey are available on GitHub (https://github.com/AIDC-AI/Awesome-Unified-Multimodal-Models).

Wenhao Yang, Yu Xia, Jinlong Huang et al.

Recent advances in large Vision-Language Models (VLMs) have exhibited strong reasoning capabilities on complex visual tasks by thinking with images in their Chain-of-Thought (CoT), which is achieved by actively invoking tools to analyze visual inputs rather than merely perceiving them. However, existing models often struggle to reflect on and correct themselves when attempting incorrect reasoning trajectories. To address this limitation, we propose DRIM, a model that enables deep but reliable multi-turn reasoning when thinking with images in its multimodal CoT. Our pipeline comprises three stages: data construction, cold-start SFT and RL. Based on a high-resolution image dataset, we construct high-difficulty and verifiable visual question-answer pairs, where solving each task requires multi-turn tool calls to reach the correct answer. In the SFT stage, we collect tool trajectories as cold-start data, guiding a multi-turn reasoning pattern. In the RL stage, we introduce redundancy-penalized policy optimization, which incentivizes the model to develop a self-reflective reasoning pattern. The basic idea is to impose judgment on reasoning trajectories and penalize those that produce incorrect answers without sufficient multi-scale exploration. Extensive experiments demonstrate that DRIM achieves superior performance on visual understanding benchmarks.

Shiyin Lu, Yang Li, Yu Xia et al.

We present Ovis2.5, a successor to Ovis2 designed for native-resolution visual perception and strong multimodal reasoning. Ovis2.5 integrates a native-resolution vision transformer that processes images at their native, variable resolutions, avoiding the degradation from fixed-resolution tiling and preserving both fine detail and global layout -- crucial for visually dense content like complex charts. To strengthen reasoning, we train the model to move beyond linear chain-of-thought and perform reflection -- including self-checking and revision. This advanced capability is exposed as an optional "thinking mode" at inference time, allowing users to trade latency for enhanced accuracy on difficult inputs. The model is trained via a comprehensive five-phase curriculum that progressively builds its skills. The process begins with foundational visual and multimodal pretraining, advances through large-scale instruction tuning, and culminates in alignment and reasoning enhancement using DPO and GRPO. To scale these upgrades efficiently, we employ multimodal data packing and hybrid parallelism, yielding a significant end-to-end speedup. We release two open-source models: Ovis2.5-9B and Ovis2.5-2B. The latter continues the "small model, big performance" philosophy of Ovis2, making it ideal for resource-constrained, on-device scenarios. On the OpenCompass multimodal leaderboard, Ovis2.5-9B averages 78.3, marking a substantial improvement over its predecessor, Ovis2-8B, and achieving state-of-the-art results among open-source MLLMs in the sub-40B parameter range; Ovis2.5-2B scores 73.9, establishing SOTA for its size. Beyond aggregate scores, Ovis2.5 achieves leading results on STEM benchmarks, exhibits strong capabilities on grounding and video tasks, and achieves open-source SOTA at its scale for complex chart analysis.

Yibo Wang, Hai-Long Sun, Qing-Guo Chen et al.

Recently, self-play fine-tuning (SPIN) has been proposed to adapt large language models to downstream applications with scarce expert-annotated data, by iteratively generating synthetic responses from the model itself. However, SPIN is designed to optimize the current reward advantages of annotated responses over synthetic responses at hand, which may gradually vanish during iterations, leading to unstable optimization. Moreover, the utilization of reference policy induces a misalignment issue between the reward formulation for training and the metric for generation. To address these limitations, we propose a novel Triplet-based Self-Play fIne-tuNing (T-SPIN) method that integrates two key designs. First, beyond current advantages, T-SPIN additionally incorporates historical advantages between iteratively generated responses and proto-synthetic responses produced by the initial policy. Even if the current advantages diminish, historical advantages remain effective, stabilizing the overall optimization. Second, T-SPIN introduces the entropy constraint into the self-play framework, which is theoretically justified to support reference-free fine-tuning, eliminating the training-generation discrepancy. Empirical results on various tasks demonstrate not only the superior performance of T-SPIN over SPIN, but also its stable evolution during iterations. Remarkably, compared to supervised fine-tuning, T-SPIN achieves comparable or even better performance with only 25% samples, highlighting its effectiveness when faced with scarce annotated data.

Zhao Xu, Carolin Lawrence, Ammar Shaker et al.

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

Wenhao Yang, Yu Xia, Jinlong Huang et al.

Recent advancements in Multimodal Large Language Models (MLLMs) have incentivized models to ``think with images'' by actively invoking visual tools during multi-turn reasoning. The common Reinforcement Learning (RL) practice of relying on outcome-based rewards ignores the fact that textual plausibility often masks executive failure, meaning that models may exhibit intuitive textual reasoning while executing imprecise or irrelevant visual actions within their agentic reasoning trajectories. This reasoning-action discrepancy introduces noise that accumulates throughout the multi-turn reasoning process, severely degrading the model's multimodal reasoning capabilities and potentially leading to training collapse. In this paper, we introduce Multimodal Agentic Policy Optimization (MAPO), bridging the gap between textual reasoning and visual actions generated by models within their Multimodal Chain-of-Thought (MCoT). Specifically, MAPO mandates the model to generate explicit textual descriptions for the visual content obtained via tool usage. We then employ a novel advantage estimation that couples the semantic alignment between these descriptions and the actual observations with the task reward. Theoretical findings are provided to justify the rationale behind MAPO, which inherently reduces the variance of gradients, and extensive experiments demonstrate that our method achieves superior performance across multiple visual reasoning benchmarks.

Yibo Wang, Qing-Guo Chen, Zhao Xu et al.

Self-play fine-tuning has demonstrated promising abilities in adapting large language models (LLMs) to downstream tasks with limited real-world data. The basic principle is to iteratively refine the model with real samples and synthetic ones generated from itself. However, the existing methods primarily focus on the relative gaps between the rewards for two types of data, neglecting their absolute values. Through theoretical analysis, we identify that the gap-based methods suffer from unstable evolution, due to the potentially degenerated objectives. To address this limitation, we introduce a novel self-play fine-tuning method, namely Self-PlAy via Noise Contrastive Estimation (SPACE), which leverages noise contrastive estimation to capture the real-world data distribution. Specifically, SPACE treats synthetic samples as auxiliary components, and discriminates them from the real ones in a binary classification manner. As a result, SPACE independently optimizes the absolute reward values for each type of data, ensuring a consistently meaningful objective and thereby avoiding the instability issue. Theoretically, we show that the optimal solution of the objective in SPACE aligns with the underlying distribution of real-world data, and SPACE guarantees a provably stable convergence to the optimal distribution. Empirically, we show that SPACE significantly improves the performance of LLMs over various tasks, and outperforms supervised fine-tuning that employs much more real-world samples. Compared to gap-based self-play fine-tuning methods, SPACE exhibits remarkable superiority and stable evolution.

JiaKui Hu, Shanshan Zhao, Qing-Guo Chen et al.

This paper presents Omni-View, which extends the unified multimodal understanding and generation to 3D scenes based on multiview images, exploring the principle that "generation facilitates understanding". Consisting of understanding model, texture module, and geometry module, Omni-View jointly models scene understanding, novel view synthesis, and geometry estimation, enabling synergistic interaction between 3D scene understanding and generation tasks. By design, it leverages the spatiotemporal modeling capabilities of its texture module responsible for appearance synthesis, alongside the explicit geometric constraints provided by its dedicated geometry module, thereby enriching the model's holistic understanding of 3D scenes. Trained with a two-stage strategy, Omni-View achieves a state-of-the-art score of 55.4 on the VSI-Bench benchmark, outperforming existing specialized 3D understanding models, while simultaneously delivering strong performance in both novel view synthesis and 3D scene generation.

Zhao Xu, Haiyang Yu, Montgomery Bohde et al.

Recent advancements in equivariant deep models have shown promise in accurately predicting atomic potentials and force fields in molecular dynamics simulations. Using spherical harmonics (SH) and tensor products (TP), these equivariant networks gain enhanced physical understanding, like symmetries and many-body interactions. Beyond encoding physical insights, SH and TP are also crucial to represent equivariant polynomial functions. In this work, we analyze the equivariant polynomial functions for the equivariant architecture, and introduce a novel equivariant network, named PACE. The proposed PACE utilizes edge booster and the Atomic Cluster Expansion (ACE) technique to approximate a greater number of $SE(3) \times S_n$ equivariant polynomial functions with enhanced degrees. As experimented in commonly used benchmarks, PACE demonstrates state-of-the-art performance in predicting atomic energy and force fields, with robust generalization capability across various geometric distributions under molecular dynamics (MD) across different temperature conditions. Our code is publicly available as part of the AIRS library https://github.com/divelab/AIRS/.

Bin Zhu, Qianghuai Jia, Tian Lan et al.

Deep research agents autonomously conduct open-ended investigations, integrating complex information retrieval with multi-step reasoning across diverse sources to solve real-world problems. To sustain this capability on long-horizon tasks, reliable verification is critical during both training and inference. A major bottleneck in existing paradigms stems from the lack of explicit verification mechanisms in QA data synthesis, trajectory construction, and test-time scaling. Errors introduced at each stage propagate downstream and degrade the overall agent performance. To address this, we present Marco DeepResearch, a deep research agent optimized with a verification-centric framework design at three levels: \textbf{(1)~QA Data Synthesis:} We introduce verification mechanisms to graph-based and agent-based QA synthesis to control question difficulty while ensuring answers are unique and correct; \textbf{(2)~Trajectory Construction:} We design a verification-driven trajectory synthesis method that injects explicit verification patterns into training trajectories; and \textbf{(3)~Test-time scaling:} We use Marco DeepResearch itself as a verifier at inference time and effectively improve performance on challenging questions. Extensive experimental results demonstrate that our proposed Marco DeepResearch agent significantly outperforms 8B-scale deep research agents on most challenging benchmarks, such as BrowseComp and BrowseComp-ZH. Crucially, under a maximum budget of 600 tool calls, Marco DeepResearch even surpasses or approaches several 30B-scale agents, like Tongyi DeepResearch-30B.

Fengping Tian, Chenyang Lyu, Xuanfan Ni et al.

This paper presents a multifunctional speech synthesis system that integrates voice cloning and emotion control speech synthesis within a unified framework. The goal of this work is to address longstanding challenges in achieving highly expressive, controllable, and natural speech generation that faithfully preserves speaker identity across diverse linguistic and emotional contexts. Our approach introduces an effective speaker-emotion disentanglement mechanism with in-batch contrastive learning, enabling independent manipulation of speaker identity and eemotional style, as well as rotational emotional embedding integration method for smooth emotion control. To support comprehensive training and evaluation, we construct CSEMOTIONS, a high-quality emotional speech dataset containing 10 hours of Mandarin speech from six professional speakers across seven emotional categories. Extensive experiments demonstrate that our system, Marco-Voice, achieves substantial improvements in both objective and subjective metrics. Comprehensive evaluations and analysis were conducted, results show that MarcoVoice delivers competitive performance in terms of speech clarity and emotional richness, representing a substantial advance in the field of expressive neural speech synthesis. Our code and dataset are publicly available at https://github.com/AIDC-AI/Marco-Voice and https://huggingface.co/datasets/AIDC-AI/CSEMOTIONS respectively.

Haijun Li, Tianqi Shi, Zifu Shang et al.

Machine translation (MT) has become indispensable for cross-border communication in globalized industries like e-commerce, finance, and legal services, with recent advancements in large language models (LLMs) significantly enhancing translation quality. However, applying general-purpose MT models to industrial scenarios reveals critical limitations due to domain-specific terminology, cultural nuances, and stylistic conventions absent in generic benchmarks. Existing evaluation frameworks inadequately assess performance in specialized contexts, creating a gap between academic benchmarks and real-world efficacy. To address this, we propose a three-level translation capability framework: (1) Basic Linguistic Competence, (2) Domain-Specific Proficiency, and (3) Cultural Adaptation, emphasizing the need for holistic evaluation across these dimensions. We introduce TransBench, a benchmark tailored for industrial MT, initially targeting international e-commerce with 17,000 professionally translated sentences spanning 4 main scenarios and 33 language pairs. TransBench integrates traditional metrics (BLEU, TER) with Marco-MOS, a domain-specific evaluation model, and provides guidelines for reproducible benchmark construction. Our contributions include: (1) a structured framework for industrial MT evaluation, (2) the first publicly available benchmark for e-commerce translation, (3) novel metrics probing multi-level translation quality, and (4) open-sourced evaluation tools. This work bridges the evaluation gap, enabling researchers and practitioners to systematically assess and enhance MT systems for industry-specific needs.

Wenhao Wang, Peizhi Niu, Zhao Xu et al.

Large Language Models (LLMs) increasingly rely on external tools to perform complex, realistic tasks, yet their ability to utilize the rapidly expanding Model Contextual Protocol (MCP) ecosystem remains limited. Existing MCP research covers few servers, depends on costly manual curation, and lacks training support, hindering progress toward real-world deployment. To overcome these limitations, we introduce MCP-Flow, an automated web-agent-driven pipeline for large-scale server discovery, data synthesis, and model training. MCP-Flow collects and filters data from 1166 servers and 11536 tools, producing 68733 high-quality instruction-function call pairs and 6439 trajectories, far exceeding prior work in scale and diversity. Extensive experiments demonstrate MCP-Flow's effectiveness in driving superior MCP tool selection, function-call generation, and enhanced agentic task performance. MCP-Flow thus provides a scalable foundation for advancing LLM agents' proficiency in real-world MCP environments. MCP-Flow is publicly available at \href{https://github.com/wwh0411/MCP-Flow}{https://github.com/wwh0411/MCP-Flow}.

Minghao Fu, Guo-Hua Wang, Xiaohao Chen et al.

Recent advances in text-to-image synthesis largely benefit from sophisticated sampling strategies and classifier-free guidance (CFG) to ensure high-quality generation. However, CFG's reliance on two forward passes, especially when combined with intricate sampling algorithms, results in prohibitively high inference costs. To address this, we introduce TeEFusion (Text Embeddings Fusion), a novel and efficient distillation method that directly incorporates the guidance magnitude into the text embeddings and distills the teacher model's complex sampling strategy. By simply fusing conditional and unconditional text embeddings using linear operations, TeEFusion reconstructs the desired guidance without adding extra parameters, simultaneously enabling the student model to learn from the teacher's output produced via its sophisticated sampling approach. Extensive experiments on state-of-the-art models such as SD3 demonstrate that our method allows the student to closely mimic the teacher's performance with a far simpler and more efficient sampling strategy. Consequently, the student model achieves inference speeds up to 6$\times$ faster than the teacher model, while maintaining image quality at levels comparable to those obtained through the teacher's complex sampling approach. The code is publicly available at https://github.com/AIDC-AI/TeEFusion.

Zhao Xu, Fan Liu, Hao Liu

Although Large Language Models (LLMs) have demonstrated significant capabilities in executing complex tasks in a zero-shot manner, they are susceptible to jailbreak attacks and can be manipulated to produce harmful outputs. Recently, a growing body of research has categorized jailbreak attacks into token-level and prompt-level attacks. However, previous work primarily overlooks the diverse key factors of jailbreak attacks, with most studies concentrating on LLM vulnerabilities and lacking exploration of defense-enhanced LLMs. To address these issues, we introduced $\textbf{JailTrickBench}$ to evaluate the impact of various attack settings on LLM performance and provide a baseline for jailbreak attacks, encouraging the adoption of a standardized evaluation framework. Specifically, we evaluate the eight key factors of implementing jailbreak attacks on LLMs from both target-level and attack-level perspectives. We further conduct seven representative jailbreak attacks on six defense methods across two widely used datasets, encompassing approximately 354 experiments with about 55,000 GPU hours on A800-80G. Our experimental results highlight the need for standardized benchmarking to evaluate these attacks on defense-enhanced LLMs. Our code is available at https://github.com/usail-hkust/JailTrickBench.

Hai-Long Sun, Da-Wei Zhou, Yang Li et al.

The rapid development of Multimodal Large Language Models (MLLMs), such as GPT-4o, marks a significant step toward artificial general intelligence. Existing methods typically align vision encoders with LLMs via supervised fine-tuning (SFT), but this often deteriorates their ability to handle multiple languages as training progresses. We empirically observe that imbalanced SFT datasets, largely English-centric, degrade performance on non-English languages due to the failure in multilingual token alignment. To address this, we propose PARROT, a novel approach that leverages textual guidance for visual token alignment at the language level. PARROT conditions visual tokens on diverse language inputs and uses Mixture-of-Experts (MoE) to align multilingual tokens. By computing cross-attention between initial visual features and textual embeddings, we select the most relevant experts, converting visual tokens into language-specific representations. Additionally, we introduce the Massive Multilingual Multimodal Benchmark (MMMB), a new benchmark comprising 6 languages, 15 categories, and 12,000 questions, to assess multilingual capabilities. PARROT achieves state-of-the-art performance on both the multilingual benchmarks and a wide range of multimodal tasks. Code and dataset are available at: https://github.com/AIDC-AI/Parrot

Zhao Xu, Youzhi Luo, Xuan Zhang et al.

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

Meng Liu, Cong Fu, Xuan Zhang et al.

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

Meng Liu, Youzhi Luo, Limei Wang et al.

Although there exist several libraries for deep learning on graphs, they are aiming at implementing basic operations for graph deep learning. In the research community, implementing and benchmarking various advanced tasks are still painful and time-consuming with existing libraries. To facilitate graph deep learning research, we introduce DIG: Dive into Graphs, a turnkey library that provides a unified testbed for higher level, research-oriented graph deep learning tasks. Currently, we consider graph generation, self-supervised learning on graphs, explainability of graph neural networks, and deep learning on 3D graphs. For each direction, we provide unified implementations of data interfaces, common algorithms, and evaluation metrics. Altogether, DIG is an extensible, open-source, and turnkey library for researchers to develop new methods and effortlessly compare with common baselines using widely used datasets and evaluation metrics. Source code is available at https://github.com/divelab/DIG.

Siqi Lai, Zhao Xu, Weijia Zhang et al.

Traffic Signal Control (TSC) is a crucial component in urban traffic management, aiming to optimize road network efficiency and reduce congestion. Traditional TSC methods, primarily based on transportation engineering and reinforcement learning (RL), often struggle with generalization abilities across varied traffic scenarios and lack interpretability. This paper presents LLMLight, a novel framework employing Large Language Models (LLMs) as decision-making agents for TSC. Specifically, the framework begins by instructing the LLM with a knowledgeable prompt detailing real-time traffic conditions. Leveraging the advanced generalization capabilities of LLMs, LLMLight engages a reasoning and decision-making process akin to human intuition for effective traffic control. Moreover, we build LightGPT, a specialized backbone LLM tailored for TSC tasks. By learning nuanced traffic patterns and control strategies, LightGPT enhances the LLMLight framework cost-effectively. Extensive experiments conducted on ten real-world and synthetic datasets, along with evaluations by fifteen human experts, demonstrate the exceptional effectiveness, generalization ability, and interpretability of LLMLight with LightGPT, outperforming nine baseline methods and ten advanced LLMs.

Fan Liu, Yue Feng, Zhao Xu et al.

Despite advancements in enhancing LLM safety against jailbreak attacks, evaluating LLM defenses remains a challenge, with current methods often lacking explainability and generalization to complex scenarios, leading to incomplete assessments (e.g., direct judgment without reasoning, low F1 score of GPT-4 in complex cases, bias in multilingual scenarios). To address this, we present JAILJUDGE, a comprehensive benchmark featuring diverse risk scenarios, including synthetic, adversarial, in-the-wild, and multilingual prompts, along with high-quality human-annotated datasets. The JAILJUDGE dataset includes over 35k+ instruction-tune data with reasoning explainability and JAILJUDGETEST, a 4.5k+ labeled set for risk scenarios, and a 6k+ multilingual set across ten languages. To enhance evaluation with explicit reasoning, we propose the JailJudge MultiAgent framework, which enables explainable, fine-grained scoring (1 to 10). This framework supports the construction of instruction-tuning ground truth and facilitates the development of JAILJUDGE Guard, an end-to-end judge model that provides reasoning and eliminates API costs. Additionally, we introduce JailBoost, an attacker-agnostic attack enhancer, and GuardShield, a moderation defense, both leveraging JAILJUDGE Guard. Our experiments demonstrate the state-of-the-art performance of JailJudge methods (JailJudge MultiAgent, JAILJUDGE Guard) across diverse models (e.g., GPT-4, Llama-Guard) and zero-shot scenarios. JailBoost and GuardShield significantly improve jailbreak attack and defense tasks under zero-shot settings, with JailBoost enhancing performance by 29.24% and GuardShield reducing defense ASR from 40.46% to 0.15%.

Hui Sun, Shiyin Lu, Huanyu Wang et al.

Video large language models (Video-LLMs) have made significant progress in understanding videos. However, processing multiple frames leads to lengthy visual token sequences, presenting challenges such as the limited context length cannot accommodate the entire video, and the inclusion of irrelevant frames hinders visual perception. Hence, effective frame selection is crucial. This paper emphasizes that frame selection should follow three key principles: query relevance, list-wise diversity, and sequentiality. Existing methods, such as uniform frame sampling and query-frame matching, do not capture all of these principles. Thus, we propose Markov decision determinantal point process with dynamic programming (MDP3) for frame selection, a training-free and model-agnostic method that can be seamlessly integrated into existing Video-LLMs. Our method first estimates frame similarities conditioned on the query using a conditional Gaussian kernel within the reproducing kernel Hilbert space~(RKHS). We then apply the determinantal point process~(DPP) to the similarity matrix to capture both query relevance and list-wise diversity. To incorporate sequentiality, we segment the video and apply DPP within each segment, conditioned on the preceding segment selection, modeled as a Markov decision process~(MDP) for allocating selection sizes across segments. Theoretically, MDP3 provides a \((1 - 1/e)\)-approximate solution to the NP-hard list-wise frame selection problem with pseudo-polynomial time complexity, demonstrating its efficiency. Empirically, MDP3 significantly outperforms existing methods, verifying its effectiveness and robustness.

Lunhao Duan, Shanshan Zhao, Wenjun Yan et al.

Recently, text-to-image generation models have achieved remarkable advancements, particularly with diffusion models facilitating high-quality image synthesis from textual descriptions. However, these models often struggle with achieving precise control over pixel-level layouts, object appearances, and global styles when using text prompts alone. To mitigate this issue, previous works introduce conditional images as auxiliary inputs for image generation, enhancing control but typically necessitating specialized models tailored to different types of reference inputs. In this paper, we explore a new approach to unify controllable generation within a single framework. Specifically, we propose the unified image-instruction adapter (UNIC-Adapter) built on the Multi-Modal-Diffusion Transformer architecture, to enable flexible and controllable generation across diverse conditions without the need for multiple specialized models. Our UNIC-Adapter effectively extracts multi-modal instruction information by incorporating both conditional images and task instructions, injecting this information into the image generation process through a cross-attention mechanism enhanced by Rotary Position Embedding. Experimental results across a variety of tasks, including pixel-level spatial control, subject-driven image generation, and style-image-based image synthesis, demonstrate the effectiveness of our UNIC-Adapter in unified controllable image generation.

Minghao Fu, Guo-Hua Wang, Liangfu Cao et al.

Diffusion models have emerged as a dominant approach for text-to-image generation. Key components such as the human preference alignment and classifier-free guidance play a crucial role in ensuring generation quality. However, their independent application in current text-to-image models continues to face significant challenges in achieving strong text-image alignment, high generation quality, and consistency with human aesthetic standards. In this work, we for the first time, explore facilitating the collaboration of human performance alignment and test-time sampling to unlock the potential of text-to-image models. Consequently, we introduce CHATS (Combining Human-Aligned optimization and Test-time Sampling), a novel generative framework that separately models the preferred and dispreferred distributions and employs a proxy-prompt-based sampling strategy to utilize the useful information contained in both distributions. We observe that CHATS exhibits exceptional data efficiency, achieving strong performance with only a small, high-quality funetuning dataset. Extensive experiments demonstrate that CHATS surpasses traditional preference alignment methods, setting new state-of-the-art across various standard benchmarks.

Tianyu Cui, Jinbin Bai, Guo-Hua Wang et al.

Evaluating image captions typically relies on reference captions, which are costly to obtain and exhibit significant diversity and subjectivity. While reference-free evaluation metrics have been proposed, most focus on cross-modal evaluation between captions and images. Recent research has revealed that the modality gap generally exists in the representation of contrastive learning-based multi-modal systems, undermining the reliability of cross-modality metrics like CLIPScore. In this paper, we propose CAMScore, a cyclic reference-free automatic evaluation metric for image captioning models. To circumvent the aforementioned modality gap, CAMScore utilizes a text-to-image model to generate images from captions and subsequently evaluates these generated images against the original images. Furthermore, to provide fine-grained information for a more comprehensive evaluation, we design a three-level evaluation framework for CAMScore that encompasses pixel-level, semantic-level, and objective-level perspectives. Extensive experiment results across multiple benchmark datasets show that CAMScore achieves a superior correlation with human judgments compared to existing reference-based and reference-free metrics, demonstrating the effectiveness of the framework.

Tian Lan, Bin Zhu, Qianghuai Jia et al.

Current search agents fundamentally lack the ability to simultaneously perform \textit{deep} reasoning over multi-hop retrieval and \textit{wide}-scale information collection-a critical deficiency for real-world applications like comprehensive market analysis and business development. To bridge this gap, we introduce DeepWideSearch, the first benchmark explicitly designed to evaluate agents to integrate depth and width in information seeking. In DeepWideSearch, agents must process a large volume of data, each requiring deep reasoning over multi-hop retrieval paths. Specifically, we propose two methods to converse established datasets, resulting in a curated collection of 220 questions spanning 15 diverse domains. Extensive experiments demonstrate that even state-of-the-art agents achieve only 2.39% average success rate on DeepWideSearch, highlighting the substantial challenge of integrating depth and width search in information-seeking tasks. Furthermore, our error analysis reveals four failure modes: lack of reflection, overreliance on internal knowledge, insufficient retrieval, and context overflow-exposing key limitations in current agent architectures. We publicly release DeepWideSearch to catalyze future research on more capable and robust information-seeking agents.

Giuseppe Serra, Peter Tino, Zhao Xu et al.

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

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

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

Fan Liu, Zhao Xu, Hao Liu

Although safely enhanced Large Language Models (LLMs) have achieved remarkable success in tackling various complex tasks in a zero-shot manner, they remain susceptible to jailbreak attacks, particularly the unknown jailbreak attack. To enhance LLMs' generalized defense capabilities, we propose a two-stage adversarial tuning framework, which generates adversarial prompts to explore worst-case scenarios by optimizing datasets containing pairs of adversarial prompts and their safe responses. In the first stage, we introduce the hierarchical meta-universal adversarial prompt learning to efficiently and effectively generate token-level adversarial prompts. In the second stage, we propose the automatic adversarial prompt learning to iteratively refine semantic-level adversarial prompts, further enhancing LLM's defense capabilities. We conducted comprehensive experiments on three widely used jailbreak datasets, comparing our framework with six defense baselines under five representative attack scenarios. The results underscore the superiority of our proposed methods. Furthermore, our adversarial tuning framework exhibits empirical generalizability across various attack strategies and target LLMs, highlighting its potential as a transferable defense mechanism.

Yi-Kai Zhang, Shiyin Lu, Yang Li et al.

Multimodal large language models (MLLMs), initiated with a trained LLM, first align images with text and then fine-tune on multimodal mixed inputs. However, the MLLM catastrophically forgets the text-only instructions, which do not include images and can be addressed within the initial LLM. In this paper, we present Wings, a novel MLLM that excels in both text-only dialogues and multimodal comprehension. Analyzing MLLM attention in multimodal instructions reveals that text-only forgetting is related to the attention shifts from pre-image to post-image text. From that, we construct extra modules that act as the boosted learner to compensate for the attention shift. The complementary visual and textual learners, like "wings" on either side, are connected in parallel within each layer's attention block. Initially, image and text inputs are aligned with visual learners operating alongside the main attention, balancing focus on visual elements. Textual learners are later collaboratively integrated with attention-based routing to blend the outputs of the visual and textual learners. We design the Low-Rank Residual Attention (LoRRA) to guarantee high efficiency for learners. Our experimental results demonstrate that Wings outperforms equally-scaled MLLMs in both text-only and visual question-answering tasks. On a newly constructed Interleaved Image-Text (IIT) benchmark, Wings exhibits superior performance from text-only-rich to multimodal-rich question-answering tasks.

Zhao Xu, Yaochen Xie, Youzhi Luo et al.

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

Yaochen Xie, Zhao Xu, Shuiwang Ji

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

Gan Ruan, Leandro L. Minku, Zhao Xu et al.

Intelligent techniques are urged to achieve automatic allocation of the computing resource in Open Radio Access Network (O-RAN), to save computing resource, increase utilization rate of them and decrease the delay. However, the existing problem formulation to solve this resource allocation problem is unsuitable as it defines the capacity utility of resource in an inappropriate way and tends to cause much delay. Moreover, the existing problem has only been attempted to be solved based on greedy search, which is not ideal as it could get stuck into local optima. Considering those, a new formulation that better describes the problem is proposed. In addition, as a well-known global search meta heuristic approach, an evolutionary algorithm (EA) is designed tailored for solving the new problem formulation, to find a resource allocation scheme to proactively and dynamically deploy the computing resource for processing upcoming traffic data. Experimental studies carried out on several real-world datasets and newly generated artificial datasets with more properties beyond the real-world datasets have demonstrated the significant superiority over a baseline greedy algorithm under different parameter settings. Moreover, experimental studies are taken to compare the proposed EA and two variants, to indicate the impact of different algorithm choices.

Qi Qi, Youzhi Luo, Zhao Xu et al.

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

Yaochen Xie, Zhao Xu, Jingtun Zhang et al.

Deep models trained in supervised mode have achieved remarkable success on a variety of tasks. When labeled samples are limited, self-supervised learning (SSL) is emerging as a new paradigm for making use of large amounts of unlabeled samples. SSL has achieved promising performance on natural language and image learning tasks. Recently, there is a trend to extend such success to graph data using graph neural networks (GNNs). In this survey, we provide a unified review of different ways of training GNNs using SSL. Specifically, we categorize SSL methods into contrastive and predictive models. In either category, we provide a unified framework for methods as well as how these methods differ in each component under the framework. Our unified treatment of SSL methods for GNNs sheds light on the similarities and differences of various methods, setting the stage for developing new methods and algorithms. We also summarize different SSL settings and the corresponding datasets used in each setting. To facilitate methodological development and empirical comparison, we develop a standardized testbed for SSL in GNNs, including implementations of common baseline methods, datasets, and evaluation metrics.

Zhengyang Wang, Meng Liu, Youzhi Luo et al.

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

Zhao Xu, Volker Tresp, Kai Yu et al.

In many cases it makes sense to model a relationship symmetrically, not implying any particular directionality. Consider the classical example of a recommendation system where the rating of an item by a user should symmetrically be dependent on the attributes of both the user and the item. The attributes of the (known) relationships are also relevant for predicting attributes of entities and for predicting attributes of new relations. In recommendation systems, the exploitation of relational attributes is often referred to as collaborative filtering. Again, in many applications one might prefer to model the collaborative effect in a symmetrical way. In this paper we present a relational model, which is completely symmetrical. The key innovation is that we introduce for each entity (or object) an infinite-dimensional latent variable as part of a Dirichlet process (DP) model. We discuss inference in the model, which is based on a DP Gibbs sampler, i.e., the Chinese restaurant process. We extend the Chinese restaurant process to be applicable to relational modeling. Our approach is evaluated in three applications. One is a recommendation system based on the MovieLens data set. The second application concerns the prediction of the function of yeast genes/proteins on the data set of KDD Cup 2001 using a multi-relational model. The third application involves a relational medical domain. The experimental results show that our model gives significantly improved estimates of attributes describing relationships or entities in complex relational models.