Bo Pan

Yingchaojie Feng, Xingbo Wang, Bo Pan et al.

Natural language interfaces (NLIs) enable users to flexibly specify analytical intentions in data visualization. However, diagnosing the visualization results without understanding the underlying generation process is challenging. Our research explores how to provide explanations for NLIs to help users locate the problems and further revise the queries. We present XNLI, an explainable NLI system for visual data analysis. The system introduces a Provenance Generator to reveal the detailed process of visual transformations, a suite of interactive widgets to support error adjustments, and a Hint Generator to provide query revision hints based on the analysis of user queries and interactions. Two usage scenarios of XNLI and a user study verify the effectiveness and usability of the system. Results suggest that XNLI can significantly enhance task accuracy without interrupting the NLI-based analysis process.

Shiyu Wang, Xiaojie Guo, Xuanyang Lin et al.

Developing deep generative models has been an emerging field due to the ability to model and generate complex data for various purposes, such as image synthesis and molecular design. However, the advancement of deep generative models is limited by challenges to generate objects that possess multiple desired properties: 1) the existence of complex correlation among real-world properties is common but hard to identify; 2) controlling individual property enforces an implicit partially control of its correlated properties, which is difficult to model; 3) controlling multiple properties under various manners simultaneously is hard and under-explored. We address these challenges by proposing a novel deep generative framework that recovers semantics and the correlation of properties through disentangled latent vectors. The correlation is handled via an explainable mask pooling layer, and properties are precisely retained by generated objects via the mutual dependence between latent vectors and properties. Our generative model preserves properties of interest while handling correlation and conflicts of properties under a multi-objective optimization framework. The experiments demonstrate our model's superior performance in generating data with desired properties.

Shiyu Wang, Yuanqi Du, Xiaojie Guo et al.

Designing and generating new data under targeted properties has been attracting various critical applications such as molecule design, image editing and speech synthesis. Traditional hand-crafted approaches heavily rely on expertise experience and intensive human efforts, yet still suffer from the insufficiency of scientific knowledge and low throughput to support effective and efficient data generation. Recently, the advancement of deep learning has created the opportunity for expressive methods to learn the underlying representation and properties of data. Such capability provides new ways of determining the mutual relationship between the structural patterns and functional properties of the data and leveraging such relationships to generate structural data, given the desired properties. This article is a systematic review that explains this promising research area, commonly known as controllable deep data generation. First, the article raises the potential challenges and provides preliminaries. Then the article formally defines controllable deep data generation, proposes a taxonomy on various techniques and summarizes the evaluation metrics in this specific domain. After that, the article introduces exciting applications of controllable deep data generation, experimentally analyzes and compares existing works. Finally, this article highlights the promising future directions of controllable deep data generation and identifies five potential challenges.

Wanli Li, Bince Qu, Bo Pan et al.

Reinforcement Learning (RL) has emerged as a powerful training paradigm for LLM-based agents. However, scaling agentic RL for deep research remains constrained by two coupled challenges: hand-crafted synthetic data fails to elicit genuine real-world search capabilities, and real-world search dependency during RL training introduces instability and prohibitive cost, which limits the scalability of Agentic RL. LiteResearcher is a training framework that makes Agentic RL scalable: by constructing a lite virtual world that mirrors real-world search dynamics, we enable a continuously improving training recipe that empowers a tiny search agent to outperform large-scale open-source and commercial models (e.g., Tongyi DeepResearch and Claude-4.5 Sonnet). Specifically, on common benchmarks such as GAIA and Xbench, our LiteResearcher-4B achieves open-source state-of-the-art results of 71.3% and 78.0% respectively, demonstrating that scalable RL training is a key enabler for Deep Research Agents.

Yifei Zhang, Siyi Gu, Bo Pan et al.

Visual explanation (attention)-guided learning uses not only labels but also explanations to guide model reasoning process. While visual attention-guided learning has shown promising results, it requires a large number of explanation annotations that are time-consuming to prepare. However, in many real-world situations, it is usually desired to prompt the model with visual attention without model retraining. For example, when doing AI-assisted cancer classification on a medical image, users (e.g., clinicians) can provide the AI model with visual attention prompt on which areas are indispensable and which are precluded. Despite its promising objectives, achieving visual attention-prompted prediction presents several major challenges: 1) How can the visual prompt be effectively integrated into the model's reasoning process? 2) How should the model handle samples that lack visual prompts? 3) What is the impact on the model's performance when a visual prompt is imperfect? This paper introduces a novel framework for attention-prompted prediction and learning, utilizing visual prompts to steer the model's reasoning process. To improve performance in non-prompted situations and align it with prompted scenarios, we propose a co-training approach for both non-prompted and prompted models, ensuring they share similar parameters and activations. Additionally, for instances where the visual prompt does not encompass the entire input image, we have developed innovative attention prompt refinement methods. These methods interpolate the incomplete prompts while maintaining alignment with the model's explanations. Extensive experiments on four datasets demonstrate the effectiveness of our proposed framework in enhancing predictions for samples both with and without prompt.

Yifei Zhang, James Song, Siyi Gu et al.

Explainable AI (XAI) has gained significant attention for providing insights into the decision-making processes of deep learning models, particularly for image classification tasks through visual explanations visualized by saliency maps. Despite their success, challenges remain due to the lack of annotated datasets and standardized evaluation pipelines. In this paper, we introduce Saliency-Bench, a novel benchmark suite designed to evaluate visual explanations generated by saliency methods across multiple datasets. We curated, constructed, and annotated eight datasets, each covering diverse tasks such as scene classification, cancer diagnosis, object classification, and action classification, with corresponding ground-truth explanations. The benchmark includes a standardized and unified evaluation pipeline for assessing faithfulness and alignment of the visual explanation, providing a holistic visual explanation performance assessment. We benchmark these eight datasets with widely used saliency methods on different image classifier architectures to evaluate explanation quality. Additionally, we developed an easy-to-use API for automating the evaluation pipeline, from data accessing, and data loading, to result evaluation. The benchmark is available via our website: https://xaidataset.github.io.

Jiarui Wang, Huichao Chai, Yuanhang Zhang et al.

Real-time recommender systems execute multi-stage cascades (retrieval, pre-processing, fine-grained ranking) under strict tail-latency SLOs, leaving only tens of milliseconds for ranking. Generative recommendation (GR) models can improve quality by consuming long user-behavior sequences, but in production their online sequence length is tightly capped by the ranking-stage P99 budget. We observe that the majority of GR tokens encode user behaviors that are independent of the item candidates, suggesting an opportunity to pre-infer a user-behavior prefix once and reuse it during ranking rather than recomputing it on the critical path. Realizing this idea at industrial scale is non-trivial: the prefix cache must survive across multiple pipeline stages before the final ranking instance is determined, the user population implies cache footprints far beyond a single device, and indiscriminate pre-inference would overload shared resources under high QPS. We present RelayGR, a production system that enables in-HBM relay-race inference for GR. RelayGR selectively pre-infers long-term user prefixes, keeps their KV caches resident in HBM over the request lifecycle, and ensures the subsequent ranking can consume them without remote fetches. RelayGR combines three techniques: 1) a sequence-aware trigger that admits only at-risk requests under a bounded cache footprint and pre-inference load, 2) an affinity-aware router that co-locates cache production and consumption by routing both the auxiliary pre-infer signal and the ranking request to the same instance, and 3) a memory-aware expander that uses server-local DRAM to capture short-term cross-request reuse while avoiding redundant reloads. We implement RelayGR on Huawei Ascend NPUs and evaluate it with real queries. Under a fixed P99 SLO, RelayGR supports up to 1.5$\times$ longer sequences and improves SLO-compliant throughput by up to 3.6$\times$.

Senmao Wang, Haifan Gong, Runmeng Cui et al.

Costal cartilage segmentation is crucial to various medical applications, necessitating precise and reliable techniques due to its complex anatomy and the importance of accurate diagnosis and surgical planning. We propose a novel deep learning-based approach called topology-guided deformable Mamba (TGDM) for costal cartilage segmentation. The TGDM is tailored to capture the intricate long-range costal cartilage relationships. Our method leverages a deformable model that integrates topological priors to enhance the adaptability and accuracy of the segmentation process. Furthermore, we developed a comprehensive benchmark that contains 165 cases for costal cartilage segmentation. This benchmark sets a new standard for evaluating costal cartilage segmentation techniques and provides a valuable resource for future research. Extensive experiments conducted on both in-domain benchmarks and out-of domain test sets demonstrate the superiority of our approach over existing methods, showing significant improvements in segmentation precision and robustness.

Yinghao Tang, Xueding Liu, Boyuan Zhang et al.

Infographics are composite visual artifacts that combine data visualizations with textual and illustrative elements to communicate information. While recent text-to-image (T2I) models can generate aesthetically appealing images, their reliability in generating infographics remains unclear. Generated infographics may appear correct at first glance but contain easily overlooked issues, such as distorted data encoding or incorrect textual content. We present IGENBENCH, the first benchmark for evaluating the reliability of text-to-infographic generation, comprising 600 curated test cases spanning 30 infographic types. We design an automated evaluation framework that decomposes reliability verification into atomic yes/no questions based on a taxonomy of 10 question types. We employ multimodal large language models (MLLMs) to verify each question, yielding question-level accuracy (Q-ACC) and infographic-level accuracy (I-ACC). We comprehensively evaluate 10 state-of-the-art T2I models on IGENBENCH. Our systematic analysis reveals key insights for future model development: (i) a three-tier performance hierarchy with the top model achieving Q-ACC of 0.90 but I-ACC of only 0.49; (ii) data-related dimensions emerging as universal bottlenecks (e.g., Data Completeness: 0.21); and (iii) the challenge of achieving end-to-end correctness across all models. We release IGENBENCH at https://igen-bench.vercel.app/.

Junjie Wu, Xuan Kan, Zihao He et al.

Multimodal Large Language Models (MLLMs) have been widely adopted as MLLM-as-a-Judges due to their strong alignment with human judgment across various visual tasks. However, most existing judge models are optimized for single-task scenarios and struggle to generalize to diverse contexts, which is a critical requirement for reliable evaluation. To address this limitation, we propose Multi-Task Reinforcement Learning for MLLM-as-a-Judge (MT-RL-Judge), a framework that jointly optimizes the judge model across multiple tasks, leveraging the generalization capabilities of RL. Experimental results against several strong baselines demonstrate that MT-RL-Judge outperforms strong baselines in both judgment consistency and correlation with human preferences. Furthermore, our approach exhibits robust generalization on out-of-distribution tasks, further validating its effectiveness.

Bo Pan, Zhenke Liu, Yifei Zhang et al.

Explainable AI seeks to bring light to the decision-making processes of black-box models. Traditional saliency-based methods, while highlighting influential data segments, often lack semantic understanding. Recent advancements, such as Concept Activation Vectors (CAVs) and Concept Bottleneck Models (CBMs), offer concept-based explanations but necessitate human-defined concepts. However, human-annotated concepts are expensive to attain. This paper introduces the Concept Bottleneck Surrogate Models (SurroCBM), a novel framework that aims to explain the black-box models with automatically discovered concepts. SurroCBM identifies shared and unique concepts across various black-box models and employs an explainable surrogate model for post-hoc explanations. An effective training strategy using self-generated data is proposed to enhance explanation quality continuously. Through extensive experiments, we demonstrate the efficacy of SurroCBM in concept discovery and explanation, underscoring its potential in advancing the field of explainable AI.

Bo Pan, Muran Qin, Shiyu Wang et al.

Deep generative models have been widely used for their ability to generate realistic data samples in various areas, such as images, molecules, text, and speech. One major goal of data generation is controllability, namely to generate new data with desired properties. Despite growing interest in the area of controllable generation, significant challenges still remain, including 1) disentangling desired properties with unrelated latent variables, 2) out-of-distribution property control, and 3) objective optimization for out-of-distribution property control. To address these challenges, in this paper, we propose a general framework to enhance VAE-based data generators with property controllability and ensure disentanglement. Our proposed objective can be optimized on both data seen and unseen in the training set. We propose a training procedure to train the objective in a semi-supervised manner by iteratively conducting mutual mappings between the data and properties. The proposed framework is implemented on four VAE-based controllable generators to evaluate its performance on property error, disentanglement, generation quality, and training time. The results indicate that our proposed framework enables more precise control over the properties of generated samples in a short training time, ensuring the disentanglement and keeping the validity of the generated samples.

Bo Pan, Lunke Pan, Yitao Zhou et al.

Deep research systems powered by LLM agents have transformed complex information seeking by automating the iterative retrieval, filtering, and synthesis of insights from massive-scale web sources. However, existing systems predominantly follow an autonomous "query-to-report" paradigm, limiting users to a passive role and failing to integrate their personal insights, contextual knowledge, and evolving research intents. This paper addresses the lack of human-in-the-loop collaboration in the agentic research process. Through a formative study, we identify that current systems hinder effective human-agent collaboration in terms of process observability, real-time steerability, and context navigation efficiency. Informed by these findings, we propose InterDeepResearch, an interactive deep research system backed by a dedicated research context management framework. The framework organizes research context into a hierarchical architecture with three levels (information, actions, and sessions), enabling dynamic context reduction to prevent LLM context exhaustion and cross-action backtracing for evidence provenance. Built upon this framework, the system interface integrates three coordinated views for visual sensemaking, and dedicated interaction mechanisms for interactive research context navigation. Evaluation on the Xbench-DeepSearch-v1 and Seal-0 benchmarks shows that InterDeepResearch achieves competitive performance compared to state-of-the-art deep research systems, while a formal user study demonstrates its effectiveness in supporting human-agent collaborative information seeking. Project page with system demo: https://github.com/bopan3/InterDeepResearch.

Yifei Zhang, Tianxu Jiang, Bo Pan et al.

Explaining the decision-making processes of Artificial Intelligence (AI) models is crucial for addressing their "black box" nature, particularly in tasks like image classification. Traditional eXplainable AI (XAI) methods typically rely on unimodal explanations, either visual or textual, each with inherent limitations. Visual explanations highlight key regions but often lack rationale, while textual explanations provide context without spatial grounding. Further, both explanation types can be inconsistent or incomplete, limiting their reliability. To address these challenges, we propose a novel Multimodal Explanation-Guided Learning (MEGL) framework that leverages both visual and textual explanations to enhance model interpretability and improve classification performance. Our Saliency-Driven Textual Grounding (SDTG) approach integrates spatial information from visual explanations into textual rationales, providing spatially grounded and contextually rich explanations. Additionally, we introduce Textual Supervision on Visual Explanations to align visual explanations with textual rationales, even in cases where ground truth visual annotations are missing. A Visual Explanation Distribution Consistency loss further reinforces visual coherence by aligning the generated visual explanations with dataset-level patterns, enabling the model to effectively learn from incomplete multimodal supervision. We validate MEGL on two new datasets, Object-ME and Action-ME, for image classification with multimodal explanations. Experimental results demonstrate that MEGL outperforms previous approaches in prediction accuracy and explanation quality across both visual and textual domains. Our code will be made available upon the acceptance of the paper.

Yiyao Wang, Bo Pan, Ke Wang et al.

Direct volume rendering (DVR) is a fundamental technique for visualizing volumetric data, where transfer functions (TFs) play a crucial role in extracting meaningful structures. However, designing effective TFs remains unintuitive due to the semantic gap between user intent and TF parameter space. Although numerous TF optimization methods have been proposed to mitigate this issue, existing approaches still face two major challenges: the vast exploration space and limited generalizability. To address these issues, we propose IntuiTF, a novel framework that leverages Multimodal Large Language Models (MLLMs) to guide TF optimization in alignment with user intent. Specifically, our method consists of two key components: (1) an evolution-driven explorer for effective exploration of the TF space, and (2) an MLLM-guided human-aligned evaluator that provides generalizable visual feedback on rendering quality. The explorer and the evaluator together establish an efficient Trial-Insight-Replanning paradigm for TF space exploration. We further extend our framework with an interactive TF design system. We demonstrate the broad applicability of our framework through three case studies and validate the effectiveness of each component through extensive experiments. We strongly recommend readers check our cases, demo video, and source code at: https://github.com/wyysteelhead/IntuiTF

Bo Pan, Yixiao Fu, Ke Wang et al.

Data visualization generation using Large Language Models (LLMs) has shown promising results but often produces suboptimal visualizations that require human intervention for improvement. In this work, we introduce VIS-Shepherd, a specialized Multimodal Large Language Model (MLLM)-based critic to evaluate and provide feedback for LLM-generated data visualizations. At the core of our approach is a framework to construct a high-quality visualization critique dataset, where we collect human-created visualization instances, synthesize corresponding LLM-generated instances, and construct high-quality critiques. We conduct both model-based automatic evaluation and human preference studies to evaluate the effectiveness of our approach. Our experiments show that even small (7B parameters) open-source MLLM models achieve substantial performance gains by leveraging our high-quality visualization critique dataset, reaching levels comparable to much larger open-source or even proprietary models. Our work demonstrates significant potential for MLLM-based automated visualization critique and indicates promising directions for enhancing LLM-based data visualization generation. Our project page: https://github.com/bopan3/VIS-Shepherd.

Ke Wang, Bo Pan, Yingchaojie Feng et al.

Graph-based Retrieval-Augmented Generation (RAG) has shown great capability in enhancing Large Language Model (LLM)'s answer with an external knowledge base. Compared to traditional RAG, it introduces a graph as an intermediate representation to capture better structured relational knowledge in the corpus, elevating the precision and comprehensiveness of generation results. However, developers usually face challenges in analyzing the effectiveness of GraphRAG on their dataset due to GraphRAG's complex information processing pipeline and the overwhelming amount of LLM invocations involved during graph construction and query, which limits GraphRAG interpretability and accessibility. This research proposes a visual analysis framework that helps RAG developers identify critical recalls of GraphRAG and trace these recalls through the GraphRAG pipeline. Based on this framework, we develop XGraphRAG, a prototype system incorporating a set of interactive visualizations to facilitate users' analysis process, boosting failure cases collection and improvement opportunities identification. Our evaluation demonstrates the effectiveness and usability of our approach. Our work is open-sourced and available at https://github.com/Gk0Wk/XGraphRAG.

Yang Qiao, Bo Pan, Hao-Wei Pang et al.

Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often requires more than high predicted scores. A useful candidate should also be actionable: it should be reachable from known molecules through valid local structural transformations, so that it can be interpreted as a plausible revision within an evolving chemical series. Existing de novo and single-molecule optimization methods do not explicitly model such reachability, especially when both the target molecules and the intermediate molecules connecting them to known compounds are unknown. In this work, we formulate actionable molecular optimization as sequential expansion of a molecule-transfer graph, where nodes are molecules and edges encode valid local transformations. We propose MolWorld, a molecule world model-guided framework that treats the current molecule-transfer graph as an evolving search state. At each iteration, MolWorld selects local anchor contexts, generates candidate molecules conditioned on these contexts, evaluates their properties, and uses a learned world model to update the evolving molecule world by retaining admissible candidates and inserting them into the molecule-transfer graph. The expanded molecule world then guides subsequent optimization. Experiments on property optimization and docking-based tasks show that MolWorld discovers high-property molecules while maintaining substantially stronger structural connectivity, supporting actionable and sequential molecular design.

Bo Pan, Zheng Zhang, Yifei Zhang et al.

Text-Attributed Graphs (TAGs) are graphs of connected textual documents. Graph models can efficiently learn TAGs, but their training heavily relies on human-annotated labels, which are scarce or even unavailable in many applications. Large language models (LLMs) have recently demonstrated remarkable capabilities in few-shot and zero-shot TAG learning, but they suffer from scalability, cost, and privacy issues. Therefore, in this work, we focus on synergizing LLMs and graph models with their complementary strengths by distilling the power of LLMs to a local graph model on TAG learning. To address the inherent gaps between LLMs (generative models for texts) and graph models (discriminative models for graphs), we propose first to let LLMs teach an interpreter with rich textual rationale and then let a student model mimic the interpreter's reasoning without LLMs' textual rationale. Extensive experiments validate the efficacy of our proposed framework.

Jiaying Lu, Bo Pan, Jieyi Chen et al.

Recently, Large Language Model based Autonomous system(LLMAS) has gained great popularity for its potential to simulate complicated behaviors of human societies. One of its main challenges is to present and analyze the dynamic events evolution of LLMAS. In this work, we present a visualization approach to explore detailed statuses and agents' behavior within LLMAS. We propose a general pipeline that establishes a behavior structure from raw LLMAS execution events, leverages a behavior summarization algorithm to construct a hierarchical summary of the entire structure in terms of time sequence, and a cause trace method to mine the causal relationship between agent behaviors. We then develop AgentLens, a visual analysis system that leverages a hierarchical temporal visualization for illustrating the evolution of LLMAS, and supports users to interactively investigate details and causes of agents' behaviors. Two usage scenarios and a user study demonstrate the effectiveness and usability of our AgentLens.

Yifei Zhang, Bo Pan, Chen Ling et al.

The deployment and application of Large Language Models (LLMs) is hindered by their memory inefficiency, computational demands, and the high costs of API inferences. Traditional distillation methods, which transfer the capabilities of LLMs to smaller models, often fail to determine whether the knowledge has been sufficiently transferred, potentially resulting in high costs or incomplete distillation. In this paper, we propose an Explanation-Guided LLMs Active Distillation (ELAD) framework that employs an active learning strategy to optimize the balance between annotation costs and model performance. To improve efficient sample selection, we introduce an explanation-guided sample selection method that identifies samples challenging its reasoning by exploiting uncertainties in explanation steps. Additionally, we present a customized LLM-annotated explanation revision technique where the teacher model detects and corrects flaws in the student model's reasoning. Our experiments across various reasoning datasets demonstrate that our framework significantly enhances the efficiency of LLM knowledge distillation.

Bo Pan, Peter Zhiping Zhang, Hao-Wei Pang et al.

Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-molecule level with limited edit controllability or learn MMP-style edits from restricted settings and small models. We propose a variable-to-variable formulation of analog generation and train a foundation model on large-scale MMP transformations (MMPTs) to generate diverse variables conditioned on an input variable. To enable practical control, we develop prompting mechanisms that let the users specify preferred transformation patterns during generation. We further introduce MMPT-RAG, a retrieval-augmented framework that uses external reference analogs as contextual guidance to steer generation and generalize from project-specific series. Experiments on general chemical corpora and patent-specific datasets demonstrate improved diversity, novelty, and controllability, and show that our method recovers realistic analog structures in practical discovery scenarios.

Zhen Wen, Luoxuan Weng, Yinghao Tang et al.

Recent advances in large language models (LLMs) have shown great potential in automating the process of visualization authoring through simple natural language utterances. However, instructing LLMs using natural language is limited in precision and expressiveness for conveying visualization intent, leading to misinterpretation and time-consuming iterations. To address these limitations, we conduct an empirical study to understand how LLMs interpret ambiguous or incomplete text prompts in the context of visualization authoring, and the conditions making LLMs misinterpret user intent. Informed by the findings, we introduce visual prompts as a complementary input modality to text prompts, which help clarify user intent and improve LLMs' interpretation abilities. To explore the potential of multimodal prompting in visualization authoring, we design VisPilot, which enables users to easily create visualizations using multimodal prompts, including text, sketches, and direct manipulations on existing visualizations. Through two case studies and a controlled user study, we demonstrate that VisPilot provides a more intuitive way to create visualizations without affecting the overall task efficiency compared to text-only prompting approaches. Furthermore, we analyze the impact of text and visual prompts in different visualization tasks. Our findings highlight the importance of multimodal prompting in improving the usability of LLMs for visualization authoring. We discuss design implications for future visualization systems and provide insights into how multimodal prompts can enhance human-AI collaboration in creative visualization tasks. All materials are available at https://OSF.IO/2QRAK.

Zhaorui Yang, Bo Pan, Han Wang et al.

Visualizations play a crucial part in effective communication of concepts and information. Recent advances in reasoning and retrieval augmented generation have enabled Large Language Models (LLMs) to perform deep research and generate comprehensive reports. Despite its progress, existing deep research frameworks primarily focus on generating text-only content, leaving the automated generation of interleaved texts and visualizations underexplored. This novel task poses key challenges in designing informative visualizations and effectively integrating them with text reports. To address these challenges, we propose Formal Description of Visualization (FDV), a structured textual representation of charts that enables LLMs to learn from and generate diverse, high-quality visualizations. Building on this representation, we introduce Multimodal DeepResearcher, an agentic framework that decomposes the task into four stages: (1) researching, (2) exemplar report textualization, (3) planning, and (4) multimodal report generation. For the evaluation of generated multimodal reports, we develop MultimodalReportBench, which contains 100 diverse topics served as inputs along with 5 dedicated metrics. Extensive experiments across models and evaluation methods demonstrate the effectiveness of Multimodal DeepResearcher. Notably, utilizing the same Claude 3.7 Sonnet model, Multimodal DeepResearcher achieves an 82\% overall win rate over the baseline method.

Bo Pan, Zhen Xiong, Guanchen Wu et al.

Graph representation learning has garnered significant attention due to its broad applications in various domains, such as recommendation systems and social network analysis. Despite advancements in graph learning methods, challenges still remain in explainability when graphs are associated with semantic features. In this paper, we present GraphNarrator, the first method designed to generate natural language explanations for Graph Neural Networks. GraphNarrator employs a generative language model that maps input-output pairs to explanations reflecting the model's decision-making process. To address the lack of ground truth explanations to train the model, we propose first generating pseudo-labels that capture the model's decisions from saliency-based explanations, then using Expert Iteration to iteratively train the pseudo-label generator based on training objectives on explanation quality. The high-quality pseudo-labels are finally utilized to train an end-to-end explanation generator model. Extensive experiments are conducted to demonstrate the effectiveness of GraphNarrator in producing faithful, concise, and human-preferred natural language explanations.

Mengdan Zhu, Zhenke Liu, Bo Pan et al.

Learning interpretable representations of data generative latent factors is an important topic for the development of artificial intelligence. With the rise of the large multimodal model, it can align images with text to generate answers. In this work, we propose a framework to comprehensively explain each latent variable in the generative models using a large multimodal model. We further measure the uncertainty of our generated explanations, quantitatively evaluate the performance of explanation generation among multiple large multimodal models, and qualitatively visualize the variations of each latent variable to learn the disentanglement effects of different generative models on explanations. Finally, we discuss the explanatory capabilities and limitations of state-of-the-art large multimodal models.

Bo Pan, Liang Zhao

Allocating more compute to large language models (LLMs) reasoning has generally been demonstrated to improve their effectiveness, but also results in increased inference time. In contrast, humans can perform tasks faster and better with increased experience and exposure. Hence, this paper aims to investigate the question: Can LLMs also become faster at reasoning through recurrent exposure on relevant tasks, and if so, how can it be achieved? To address these questions, we first formalize the problem setting of LLM reasoning speedup systematically in the dimensions of task relevancy and compute budget calculation. We then propose SpeedupLLM, a theoretically guaranteed framework to implement and benchmark such reasoning speedup behaviour based on adaptive compute allocation and memory mechanisms. We further conduct comprehensive experiments to benchmark such behaviour across different question similarity levels, memory methods, and reasoning methods. Results show that LLMs can generally reason faster with past experience, achieving up to a 56% reduction in compute cost when equipped with appropriate memory and reasoning methods.

Bo Pan, Xuan Kan, Kaitai Zhang et al.

Large language models (LLMs) have become widely adopted as automated judges for evaluating AI-generated content. Despite their success, aligning LLM-based evaluations with human judgments remains challenging. While supervised fine-tuning on human-labeled data can improve alignment, it is costly and inflexible, requiring new training for each task or dataset. Recent progress in auto prompt optimization (APO) offers a more efficient alternative by automatically improving the instructions that guide LLM judges. However, existing APO methods primarily target text-only evaluations and remain underexplored in multimodal settings. In this work, we study auto prompt optimization for multimodal LLM-as-a-judge, particularly for evaluating AI-generated images. We identify a key bottleneck: multimodal models can only process a limited number of visual examples due to context window constraints, which hinders effective trial-and-error prompt refinement. To overcome this, we propose BLPO, a bi-level prompt optimization framework that converts images into textual representations while preserving evaluation-relevant visual cues. Our bi-level optimization approach jointly refines the judge prompt and the I2T prompt to maintain fidelity under limited context budgets. Experiments on four datasets and three LLM judges demonstrate the effectiveness of our method.

Bo Pan, Zhiping Zhang, Kevin Spiekermann et al.

Functional group replacement is a pivotal approach in cheminformatics to enable the design of novel chemical compounds with tailored properties. Traditional methods for functional group removal and replacement often rely on rule-based heuristics, which can be limited in their ability to generate diverse and novel chemical structures. Recently, transformer-based models have shown promise in improving the accuracy and efficiency of molecular transformations, but existing approaches typically focus on single-step modeling, lacking the guarantee of structural similarity. In this work, we seek to advance the state of the art by developing a novel two-stage transformer model for functional group removal and replacement. Unlike one-shot approaches that generate entire molecules in a single pass, our method generates the functional group to be removed and appended sequentially, ensuring strict substructure-level modifications. Using a matched molecular pairs (MMPs) dataset derived from ChEMBL, we trained an encoder-decoder transformer model with SMIRKS-based representations to capture transformation rules effectively. Extensive evaluations demonstrate our method's ability to generate chemically valid transformations, explore diverse chemical spaces, and maintain scalability across varying search sizes.

Bo Pan, Yang Chen, Yingwei Pan et al.

Perpetual view generation aims to synthesize a long-term video corresponding to an arbitrary camera trajectory solely from a single input image. Recent methods commonly utilize a pre-trained text-to-image diffusion model to synthesize new content of previously unseen regions along camera movement. However, the underlying 2D diffusion model lacks 3D awareness and results in distorted artifacts. Moreover, they are limited to generating views of static 3D scenes, neglecting to capture object movements within the dynamic 4D world. To alleviate these issues, we present DreamJourney, a two-stage framework that leverages the world simulation capacity of video diffusion models to trigger a new perpetual scene view generation task with both camera movements and object dynamics. Specifically, in stage I, DreamJourney first lifts the input image to 3D point cloud and renders a sequence of partial images from a specific camera trajectory. A video diffusion model is then utilized as generative prior to complete the missing regions and enhance visual coherence across the sequence, producing a cross-view consistent video adheres to the 3D scene and camera trajectory. Meanwhile, we introduce two simple yet effective strategies (early stopping and view padding) to further stabilize the generation process and improve visual quality. Next, in stage II, DreamJourney leverages a multimodal large language model to produce a text prompt describing object movements in current view, and uses video diffusion model to animate current view with object movements. Stage I and II are repeated recurrently, enabling perpetual dynamic scene view generation. Extensive experiments demonstrate the superiority of our DreamJourney over state-of-the-art methods both quantitatively and qualitatively. Our project page: https://dream-journey.vercel.app.

Ke Sun, Yafei Wang, Yi Liu et al.

Anderson mixing has been heuristically applied to reinforcement learning (RL) algorithms for accelerating convergence and improving the sampling efficiency of deep RL. Despite its heuristic improvement of convergence, a rigorous mathematical justification for the benefits of Anderson mixing in RL has not yet been put forward. In this paper, we provide deeper insights into a class of acceleration schemes built on Anderson mixing that improve the convergence of deep RL algorithms. Our main results establish a connection between Anderson mixing and quasi-Newton methods and prove that Anderson mixing increases the convergence radius of policy iteration schemes by an extra contraction factor. The key focus of the analysis roots in the fixed-point iteration nature of RL. We further propose a stabilization strategy by introducing a stable regularization term in Anderson mixing and a differentiable, non-expansive MellowMax operator that can allow both faster convergence and more stable behavior. Extensive experiments demonstrate that our proposed method enhances the convergence, stability, and performance of RL algorithms.

Fan Zhang, Bo Pan, Pengfei Shao et al.

Early and accurate diagnosis of Alzheimer's disease (AD) and its prodromal period mild cognitive impairment (MCI) is essential for the delayed disease progression and the improved quality of patients'life. The emerging computer-aided diagnostic methods that combine deep learning with structural magnetic resonance imaging (sMRI) have achieved encouraging results, but some of them are limit of issues such as data leakage and unexplainable diagnosis. In this research, we propose a novel end-to-end deep learning approach for automated diagnosis of AD and localization of important brain regions related to the disease from sMRI data. This approach is based on a 2D single model strategy and has the following differences from the current approaches: 1) Convolutional Neural Network (CNN) models of different structures and capacities are evaluated systemically and the most suitable model is adopted for AD diagnosis; 2) a data augmentation strategy named Two-stage Random RandAugment (TRRA) is proposed to alleviate the overfitting issue caused by limited training data and to improve the classification performance in AD diagnosis; 3) an explainable method of Grad-CAM++ is introduced to generate the visually explainable heatmaps that localize and highlight the brain regions that our model focuses on and to make our model more transparent. Our approach has been evaluated on two publicly accessible datasets for two classification tasks of AD vs. cognitively normal (CN) and progressive MCI (pMCI) vs. stable MCI (sMCI). The experimental results indicate that our approach outperforms the state-of-the-art approaches, including those using multi-model and 3D CNN methods. The resultant localization heatmaps from our approach also highlight the lateral ventricle and some disease-relevant regions of cortex, coincident with the commonly affected regions during the development of AD.