Yin Fang

Xiangru Tang, Yuliang Liu, Zefan Cai et al. · pku

Despite Large Language Models (LLMs) like GPT-4 achieving impressive results in function-level code generation, they struggle with repository-scale code understanding (e.g., coming up with the right arguments for calling routines), requiring a deeper comprehension of complex file interactions. Also, recently, people have developed LLM agents that attempt to interact with repository code (e.g., compiling and evaluating its execution), prompting the need to evaluate their performance. These gaps have motivated our development of ML-Bench, a benchmark rooted in real-world programming applications that leverage existing code repositories to perform tasks. Addressing the need for LLMs to interpret long code contexts and translate instructions into precise, executable scripts, ML-Bench encompasses annotated 9,641 examples across 18 GitHub repositories, challenging LLMs to accommodate user-specified arguments and documentation intricacies effectively. To evaluate both LLMs and AI agents, two setups are employed: ML-LLM-Bench for assessing LLMs' text-to-code conversion within a predefined deployment environment, and ML-Agent-Bench for testing autonomous agents in an end-to-end task execution within a Linux sandbox environment. Our findings indicate that while GPT-4o leads with a Pass@5 rate surpassing 50%, there remains significant scope for improvement, highlighted by issues such as hallucinated outputs and difficulties with bash script generation. Notably, in the more demanding ML-Agent-Bench, GPT-4o achieves a 76.47% success rate, reflecting the efficacy of iterative action and feedback in complex task resolution. Our code, dataset, and models are available at https://github.com/gersteinlab/ML-bench.

Zhuo Chen, Lingbing Guo, Yin Fang et al.

As a crucial extension of entity alignment (EA), multi-modal entity alignment (MMEA) aims to identify identical entities across disparate knowledge graphs (KGs) by exploiting associated visual information. However, existing MMEA approaches primarily concentrate on the fusion paradigm of multi-modal entity features, while neglecting the challenges presented by the pervasive phenomenon of missing and intrinsic ambiguity of visual images. In this paper, we present a further analysis of visual modality incompleteness, benchmarking latest MMEA models on our proposed dataset MMEA-UMVM, where the types of alignment KGs covering bilingual and monolingual, with standard (non-iterative) and iterative training paradigms to evaluate the model performance. Our research indicates that, in the face of modality incompleteness, models succumb to overfitting the modality noise, and exhibit performance oscillations or declines at high rates of missing modality. This proves that the inclusion of additional multi-modal data can sometimes adversely affect EA. To address these challenges, we introduce UMAEA , a robust multi-modal entity alignment approach designed to tackle uncertainly missing and ambiguous visual modalities. It consistently achieves SOTA performance across all 97 benchmark splits, significantly surpassing existing baselines with limited parameters and time consumption, while effectively alleviating the identified limitations of other models. Our code and benchmark data are available at https://github.com/zjukg/UMAEA.

Zhuo Chen, Jiaoyan Chen, Wen Zhang et al.

Multi-modal entity alignment (MMEA) aims to discover identical entities across different knowledge graphs (KGs) whose entities are associated with relevant images. However, current MMEA algorithms rely on KG-level modality fusion strategies for multi-modal entity representation, which ignores the variations of modality preferences of different entities, thus compromising robustness against noise in modalities such as blurry images and relations. This paper introduces MEAformer, a multi-modal entity alignment transformer approach for meta modality hybrid, which dynamically predicts the mutual correlation coefficients among modalities for more fine-grained entity-level modality fusion and alignment. Experimental results demonstrate that our model not only achieves SOTA performance in multiple training scenarios, including supervised, unsupervised, iterative, and low-resource settings, but also has a limited number of parameters, efficient runtime, and interpretability. Our code is available at https://github.com/zjukg/MEAformer.

Yin Fang, Ningyu Zhang, Zhuo Chen et al.

The generation of molecules with desired properties has become increasingly popular, revolutionizing the way scientists design molecular structures and providing valuable support for chemical and drug design. However, despite the potential of language models in molecule generation, they face challenges such as generating syntactically or chemically flawed molecules, having narrow domain focus, and struggling to create diverse and feasible molecules due to limited annotated data or external molecular databases. To tackle these challenges, we introduce MolGen, a pre-trained molecular language model tailored specifically for molecule generation. Through the reconstruction of over 100 million molecular SELFIES, MolGen internalizes structural and grammatical insights. This is further enhanced by domain-agnostic molecular prefix tuning, fostering robust knowledge transfer across diverse domains. Importantly, our chemical feedback paradigm steers the model away from molecular hallucinations, ensuring alignment between the model's estimated probabilities and real-world chemical preferences. Extensive experiments on well-known benchmarks underscore MolGen's optimization capabilities in properties such as penalized logP, QED, and molecular docking. Additional analyses confirm its proficiency in accurately capturing molecule distributions, discerning intricate structural patterns, and efficiently exploring the chemical space. Code is available at https://github.com/zjunlp/MolGen.

Xiang Zhuang, Qiang Zhang, Bin Wu et al.

Molecular property is usually observed with a limited number of samples, and researchers have considered property prediction as a few-shot problem. One important fact that has been ignored by prior works is that each molecule can be recorded with several different properties simultaneously. To effectively utilize many-to-many correlations of molecules and properties, we propose a Graph Sampling-based Meta-learning (GS-Meta) framework for few-shot molecular property prediction. First, we construct a Molecule-Property relation Graph (MPG): molecule and properties are nodes, while property labels decide edges. Then, to utilize the topological information of MPG, we reformulate an episode in meta-learning as a subgraph of the MPG, containing a target property node, molecule nodes, and auxiliary property nodes. Third, as episodes in the form of subgraphs are no longer independent of each other, we propose to schedule the subgraph sampling process with a contrastive loss function, which considers the consistency and discrimination of subgraphs. Extensive experiments on 5 commonly-used benchmarks show GS-Meta consistently outperforms state-of-the-art methods by 5.71%-6.93% in ROC-AUC and verify the effectiveness of each proposed module. Our code is available at https://github.com/HICAI-ZJU/GS-Meta.

Zhuo Chen, Yufeng Huang, Jiaoyan Chen et al.

Zero-shot learning (ZSL) aims to predict unseen classes whose samples have never appeared during training. One of the most effective and widely used semantic information for zero-shot image classification are attributes which are annotations for class-level visual characteristics. However, the current methods often fail to discriminate those subtle visual distinctions between images due to not only the shortage of fine-grained annotations, but also the attribute imbalance and co-occurrence. In this paper, we present a transformer-based end-to-end ZSL method named DUET, which integrates latent semantic knowledge from the pre-trained language models (PLMs) via a self-supervised multi-modal learning paradigm. Specifically, we (1) developed a cross-modal semantic grounding network to investigate the model's capability of disentangling semantic attributes from the images; (2) applied an attribute-level contrastive learning strategy to further enhance the model's discrimination on fine-grained visual characteristics against the attribute co-occurrence and imbalance; (3) proposed a multi-task learning policy for considering multi-model objectives. We find that our DUET can achieve state-of-the-art performance on three standard ZSL benchmarks and a knowledge graph equipped ZSL benchmark. Its components are effective and its predictions are interpretable.

Zhuo Chen, Yufeng Huang, Jiaoyan Chen et al.

Visual question answering (VQA) often requires an understanding of visual concepts and language semantics, which relies on external knowledge. Most existing methods exploit pre-trained language models or/and unstructured text, but the knowledge in these resources are often incomplete and noisy. Some other methods prefer to use knowledge graphs (KGs) which often have intensive structured knowledge, but the research is still quite preliminary. In this paper, we propose LaKo, a knowledge-driven VQA method via Late Knowledge-to-text Injection. To effectively incorporate an external KG, we transfer triples into textual format and propose a late injection mechanism for knowledge fusion. Finally we address VQA as a text generation task with an effective encoder-decoder paradigm, which achieves state-of-the-art results on OKVQA dataset.

Yin Fang, Xiaozhuan Liang, Ningyu Zhang et al.

Large Language Models (LLMs), with their remarkable task-handling capabilities and innovative outputs, have catalyzed significant advancements across a spectrum of fields. However, their proficiency within specialized domains such as biomolecular studies remains limited. To address this challenge, we introduce Mol-Instructions, a comprehensive instruction dataset designed for the biomolecular domain. Mol-Instructions encompasses three key components: molecule-oriented instructions, protein-oriented instructions, and biomolecular text instructions. Each component aims to improve the understanding and prediction capabilities of LLMs concerning biomolecular features and behaviors. Through extensive instruction tuning experiments on LLMs, we demonstrate the effectiveness of Mol-Instructions in enhancing large models' performance in the intricate realm of biomolecular studies, thus fostering progress in the biomolecular research community. Mol-Instructions is publicly available for ongoing research and will undergo regular updates to enhance its applicability.

Yichi Zhang, Zhuo Chen, Yin Fang et al.

Deploying large language models (LLMs) to real scenarios for domain-specific question answering (QA) is a key thrust for LLM applications, which poses numerous challenges, especially in ensuring that responses are both accommodating to user requirements and appropriately leveraging domain-specific knowledge bases. They are the two major difficulties for LLM application as vanilla fine-tuning falls short of addressing. Combining these requirements, we conceive of them as the requirement for the model's preference to be harmoniously aligned with humans'. Thus, we introduce Knowledgeable Preference AlignmenT (KnowPAT), which constructs two kinds of preference sets to tackle the two issues. Besides, we design a new alignment objective to align the LLM preference with different human preferences uniformly, aiming to optimize LLM performance in real-world, domain-specific QA settings. Adequate experiments and comprehensive comparisons with 15 baseline methods illustrate that our KnowPAT is a superior pipeline for real-scenario domain-specific QA with LLMs.

Qizhi Pei, Lijun Wu, Kaiyuan Gao et al.

Recent research trends in computational biology have increasingly focused on integrating text and bio-entity modeling, especially in the context of molecules and proteins. However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of molecular structures, particularly in their textual representations (e.g., IUPAC). This paper introduces BioT5+, an extension of the BioT5 framework, tailored to enhance biological research and drug discovery. BioT5+ incorporates several novel features: integration of IUPAC names for molecular understanding, inclusion of extensive bio-text and molecule data from sources like bioRxiv and PubChem, the multi-task instruction tuning for generality across tasks, and a numerical tokenization technique for improved processing of numerical data. These enhancements allow BioT5+ to bridge the gap between molecular representations and their textual descriptions, providing a more holistic understanding of biological entities, and largely improving the grounded reasoning of bio-text and bio-sequences. The model is pre-trained and fine-tuned with a large number of experiments, including \emph{3 types of problems (classification, regression, generation), 15 kinds of tasks, and 21 total benchmark datasets}, demonstrating the remarkable performance and state-of-the-art results in most cases. BioT5+ stands out for its ability to capture intricate relationships in biological data, thereby contributing significantly to bioinformatics and computational biology. Our code is available at \url{https://github.com/QizhiPei/BioT5}.

Qingqing Zhu, Qiao Jin, Tejas S. Mathai et al.

Artificial intelligence (AI) can automatically delineate lesions on computed tomography (CT) and generate radiology report content, yet progress is limited by the scarcity of publicly available CT datasets with lesion-level annotations. To bridge this gap, we introduce CT-Bench, a first-of-its-kind benchmark dataset comprising two components: a Lesion Image and Metadata Set containing 20,335 lesions from 7,795 CT studies with bounding boxes, descriptions, and size information, and a multitask visual question answering benchmark with 2,850 QA pairs covering lesion localization, description, size estimation, and attribute categorization. Hard negative examples are included to reflect real-world diagnostic challenges. We evaluate multiple state-of-the-art multimodal models, including vision-language and medical CLIP variants, by comparing their performance to radiologist assessments, demonstrating the value of CT-Bench as a comprehensive benchmark for lesion analysis. Moreover, fine-tuning models on the Lesion Image and Metadata Set yields significant performance gains across both components, underscoring the clinical utility of CT-Bench.

Jinzhe Liu, Xiangsheng Huang, Zhuo Chen et al.

Large Language Models (LLMs) encounter challenges with the unique syntax of specific domains, such as biomolecules. Existing fine-tuning or modality alignment techniques struggle to bridge the domain knowledge gap and understand complex molecular data, limiting LLMs' progress in specialized fields. To overcome these limitations, we propose an expandable and adaptable non-parametric knowledge injection framework named Domain-specific Retrieval-Augmented Knowledge (DRAK), aimed at enhancing reasoning capabilities in specific domains. Utilizing knowledge-aware prompts and gold label-induced reasoning, DRAK has developed profound expertise in the molecular domain and the capability to handle a broad spectrum of analysis tasks. We evaluated two distinct forms of DRAK variants, proving that DRAK exceeds previous benchmarks on six molecular tasks within the Mol-Instructions dataset. Extensive experiments have underscored DRAK's formidable performance and its potential to unlock molecular insights, offering a unified paradigm for LLMs to tackle knowledge-intensive tasks in specific domains. Our code will be available soon.

Yin Fang, Qiao Jin, Guangzhi Xiong et al.

Cell type annotation is a key task in analyzing the heterogeneity of single-cell RNA sequencing data. Although recent foundation models automate this process, they typically annotate cells independently, without considering batch-level cellular context or providing explanatory reasoning. In contrast, human experts often annotate distinct cell types for different cell clusters based on their domain knowledge. To mimic this workflow, we introduce the CellPuzzles task, where the objective is to assign unique cell types to a batch of cells. This benchmark spans diverse tissues, diseases, and donor conditions, and requires reasoning across the batch-level cellular context to ensure label uniqueness. We find that off-the-shelf large language models (LLMs) struggle on CellPuzzles, with the best baseline (OpenAI's o1) achieving only 19.0% batch-level accuracy. To fill this gap, we propose Cell-o1, a 7B LLM trained via supervised fine-tuning on distilled reasoning traces, followed by reinforcement learning with batch-level rewards. Cell-o1 achieves state-of-the-art performance, outperforming o1 by over 73% and generalizing well across contexts. Further analysis of training dynamics and reasoning behaviors provides insights into batch-level annotation performance and emergent expert-like reasoning. Code and data are available at https://github.com/ncbi-nlp/cell-o1.

Zhuo Chen, Yin Fang, Yichi Zhang et al.

The rise of Multi-modal Pre-training highlights the necessity for a unified Multi-Modal Knowledge Graph (MMKG) representation learning framework. Such a framework is essential for embedding structured knowledge into multi-modal Large Language Models effectively, alleviating issues like knowledge misconceptions and multi-modal hallucinations. In this work, we explore the efficacy of models in accurately embedding entities within MMKGs through two pivotal tasks: Multi-modal Knowledge Graph Completion (MKGC) and Multi-modal Entity Alignment (MMEA). Building on this foundation, we propose a novel SNAG method that utilizes a Transformer-based architecture equipped with modality-level noise masking to robustly integrate multi-modal entity features in KGs. By incorporating specific training objectives for both MKGC and MMEA, our approach achieves SOTA performance across a total of ten datasets, demonstrating its versatility. Moreover, SNAG can not only function as a standalone model but also enhance other existing methods, providing stable performance improvements. Code and data are available at https://github.com/zjukg/SNAG.

Qiao Jin, Yin Fang, Lauren He et al.

Assessing whether an article supports an assertion is essential for hallucination detection and claim verification. While large language models (LLMs) have the potential to automate this task, achieving strong performance requires frontier models such as GPT-5 that are prohibitively expensive to deploy at scale. To efficiently perform biomedical evidence attribution, we present Med-V1, a family of small language models with only three billion parameters. Trained on high-quality synthetic data newly developed in this study, Med-V1 substantially outperforms (+27.0% to +71.3%) its base models on five biomedical benchmarks unified into a verification format. Despite its smaller size, Med-V1 performs comparably to frontier LLMs such as GPT-5, along with high-quality explanations for its predictions. We use Med-V1 to conduct a first-of-its-kind use case study that quantifies hallucinations in LLM-generated answers under different citation instructions. Results show that the format instruction strongly affects citation validity and hallucination, with GPT-5 generating more claims but exhibiting hallucination rates similar to GPT-4o. Additionally, we present a second use case showing that Med-V1 can automatically identify high-stakes evidence misattributions in clinical practice guidelines, revealing potentially negative public health impacts that are otherwise challenging to identify at scale. Overall, Med-V1 provides an efficient and accurate lightweight alternative to frontier LLMs for practical and real-world applications in biomedical evidence attribution and verification tasks. Med-V1 is available at https://github.com/ncbi-nlp/Med-V1.

Yin Fang, Qiang Zhang, Haihong Yang et al.

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes self-supervision signals and has no requirements for human annotations. However, prior works fail to incorporate fundamental domain knowledge into graph semantics and thus ignore the correlations between atoms that have common attributes but are not directly connected by bonds. To address these issues, we construct a Chemical Element Knowledge Graph (KG) to summarize microscopic associations between elements and propose a novel Knowledge-enhanced Contrastive Learning (KCL) framework for molecular representation learning. KCL framework consists of three modules. The first module, knowledge-guided graph augmentation, augments the original molecular graph based on the Chemical Element KG. The second module, knowledge-aware graph representation, extracts molecular representations with a common graph encoder for the original molecular graph and a Knowledge-aware Message Passing Neural Network (KMPNN) to encode complex information in the augmented molecular graph. The final module is a contrastive objective, where we maximize agreement between these two views of molecular graphs. Extensive experiments demonstrated that KCL obtained superior performances against state-of-the-art baselines on eight molecular datasets. Visualization experiments properly interpret what KCL has learned from atoms and attributes in the augmented molecular graphs. Our codes and data are available at https://github.com/ZJU-Fangyin/KCL.

Zhuo Chen, Yichi Zhang, Yin Fang et al.

Knowledge Graphs (KGs) play a pivotal role in advancing various AI applications, with the semantic web community's exploration into multi-modal dimensions unlocking new avenues for innovation. In this survey, we carefully review over 300 articles, focusing on KG-aware research in two principal aspects: KG-driven Multi-Modal (KG4MM) learning, where KGs support multi-modal tasks, and Multi-Modal Knowledge Graph (MM4KG), which extends KG studies into the MMKG realm. We begin by defining KGs and MMKGs, then explore their construction progress. Our review includes two primary task categories: KG-aware multi-modal learning tasks, such as Image Classification and Visual Question Answering, and intrinsic MMKG tasks like Multi-modal Knowledge Graph Completion and Entity Alignment, highlighting specific research trajectories. For most of these tasks, we provide definitions, evaluation benchmarks, and additionally outline essential insights for conducting relevant research. Finally, we discuss current challenges and identify emerging trends, such as progress in Large Language Modeling and Multi-modal Pre-training strategies. This survey aims to serve as a comprehensive reference for researchers already involved in or considering delving into KG and multi-modal learning research, offering insights into the evolving landscape of MMKG research and supporting future work.

Xianrui Zhong, Bowen Jin, Siru Ouyang et al.

Retrieval-augmented generation (RAG) has emerged as a powerful framework for enhancing large language models (LLMs) with external knowledge, particularly in scientific domains that demand specialized and dynamic information. Despite its promise, the application of RAG in the chemistry domain remains underexplored, primarily due to the lack of high-quality, domain-specific corpora and well-curated evaluation benchmarks. In this work, we introduce ChemRAG-Bench, a comprehensive benchmark designed to systematically assess the effectiveness of RAG across a diverse set of chemistry-related tasks. The accompanying chemistry corpus integrates heterogeneous knowledge sources, including scientific literature, the PubChem database, PubMed abstracts, textbooks, and Wikipedia entries. In addition, we present ChemRAG-Toolkit, a modular and extensible RAG toolkit that supports five retrieval algorithms and eight LLMs. Using ChemRAG-Toolkit, we demonstrate that RAG yields a substantial performance gain -- achieving an average relative improvement of 17.4% over direct inference methods. We further conduct in-depth analyses on retriever architectures, corpus selection, and the number of retrieved passages, culminating in practical recommendations to guide future research and deployment of RAG systems in the chemistry domain. The code and data is available at https://chemrag.github.io.

Yin Fang, Kangwei Liu, Ningyu Zhang et al.

As Large Language Models (LLMs) rapidly evolve, their influence in science is becoming increasingly prominent. The emerging capabilities of LLMs in task generalization and free-form dialogue can significantly advance fields like chemistry and biology. However, the field of single-cell biology, which forms the foundational building blocks of living organisms, still faces several challenges. High knowledge barriers and limited scalability in current methods restrict the full exploitation of LLMs in mastering single-cell data, impeding direct accessibility and rapid iteration. To this end, we introduce ChatCell, which signifies a paradigm shift by facilitating single-cell analysis with natural language. Leveraging vocabulary adaptation and unified sequence generation, ChatCell has acquired profound expertise in single-cell biology and the capability to accommodate a diverse range of analysis tasks. Extensive experiments further demonstrate ChatCell's robust performance and potential to deepen single-cell insights, paving the way for more accessible and intuitive exploration in this pivotal field. Our project homepage is available at https://zjunlp.github.io/project/ChatCell.

Guangzhi Xiong, Qiao Jin, Xiao Wang et al.

Retrieval-augmented generation (RAG) has shown great promise for knowledge-intensive tasks and recently advanced with agentic RAG, where language agents engage in multi-round interactions with external knowledge sources for adaptive information retrieval. However, existing agentic RAG methods often depend on ad-hoc prompt engineering and lack a unified optimization framework. We introduce RAG-Gym, a comprehensive platform that systematically explores three optimization dimensions: (1) prompt engineering, (2) actor tuning, and (3) critic training. For prompt engineering, we propose Re$^2$Search, a novel agent incorporating reasoning reflection that significantly outperforms standard prompts. In actor tuning, we evaluate three popular post-training algorithms with fine-grained process supervision and identify direct preference optimization as the most effective. We further demonstrate that a trained critic can enhance inference by selecting higher-quality intermediate reasoning steps. Together, these findings lead to the optimized Re$^2$Search++ agent, which surpasses most recent methods like Search-R1 by a relative increase of 3.2% to 11.6% in average F1. Finally, we examine the impact of different reward sources and analyze scaling properties in training and inference, offering practical insights for agentic RAG optimization. The project homepage is available at https://rag-gym.github.io.

Yin Fang, Xinle Deng, Kangwei Liu et al.

Large language models excel at interpreting complex natural language instructions, enabling them to perform a wide range of tasks. In the life sciences, single-cell RNA sequencing (scRNA-seq) data serves as the "language of cellular biology", capturing intricate gene expression patterns at the single-cell level. However, interacting with this "language" through conventional tools is often inefficient and unintuitive, posing challenges for researchers. To address these limitations, we present InstructCell, a multi-modal AI copilot that leverages natural language as a medium for more direct and flexible single-cell analysis. We construct a comprehensive multi-modal instruction dataset that pairs text-based instructions with scRNA-seq profiles from diverse tissues and species. Building on this, we develop a multi-modal cell language architecture capable of simultaneously interpreting and processing both modalities. InstructCell empowers researchers to accomplish critical tasks-such as cell type annotation, conditional pseudo-cell generation, and drug sensitivity prediction-using straightforward natural language commands. Extensive evaluations demonstrate that InstructCell consistently meets or exceeds the performance of existing single-cell foundation models, while adapting to diverse experimental conditions. More importantly, InstructCell provides an accessible and intuitive tool for exploring complex single-cell data, lowering technical barriers and enabling deeper biological insights.

Zhizheng Wang, Chi-Ping Day, Chih-Hsuan Wei et al.

Gene set analysis (GSA) is a foundational approach for interpreting genomic data of diseases by linking genes to biological processes. However, conventional GSA methods overlook clinical context of the analyses, often generating long lists of enriched pathways with redundant, nonspecific, or irrelevant results. Interpreting these requires extensive, ad-hoc manual effort, reducing both reliability and reproducibility. To address this limitation, we introduce cGSA, a novel AI-driven framework that enhances GSA by incorporating context-aware pathway prioritization. cGSA integrates gene cluster detection, enrichment analysis, and large language models to identify pathways that are not only statistically significant but also biologically meaningful. Benchmarking on 102 manually curated gene sets across 19 diseases and ten disease-related biological mechanisms shows that cGSA outperforms baseline methods by over 30%, with expert validation confirming its increased precision and interpretability. Two independent case studies in melanoma and breast cancer further demonstrate its potential to uncover context-specific insights and support targeted hypothesis generation.

Haofan Wu, Yin Huang, Yuqing Wu et al.

High-quality fundus images provide essential anatomical information for clinical screening and ophthalmic disease diagnosis. Yet, due to hardware limitations, operational variability, and patient compliance, fundus images often suffer from low resolution and signal-to-noise ratio. Recent years have witnessed promising progress in fundus image enhancement. However, existing works usually focus on restoring structural details or global characteristics of fundus images, lacking a unified image enhancement framework to recover comprehensive multi-scale information. Moreover, few methods pinpoint the target of image enhancement, e.g., lesions, which is crucial for medical image-based diagnosis. To address these challenges, we propose a multi-scale target-aware representation learning framework (MTRL-FIE) for efficient fundus image enhancement. Specifically, we propose a multi-scale feature encoder (MFE) that employs wavelet decomposition to embed both low-frequency structural information and high-frequency details. Next, we design a structure-preserving hierarchical decoder (SHD) to fuse multi-scale feature embeddings for real fundus image restoration. SHD integrates hierarchical fusion and group attention mechanisms to achieve adaptive feature fusion while retaining local structural smoothness. Meanwhile, a target-aware feature aggregation (TFA) module is used to enhance pathological regions and reduce artifacts. Experimental results on multiple fundus image datasets demonstrate the effectiveness and generalizability of MTRL-FIE for fundus image enhancement. Compared to state-of-the-art methods, MTRL-FIE achieves superior enhancement performance with a more lightweight architecture. Furthermore, our approach generalizes to other ophthalmic image processing tasks without supervised fine-tuning, highlighting its potential for clinical applications.

Lingbing Guo, Zhuo Chen, Jiaoyan Chen et al.

Recent embedding-based methods have achieved great successes in exploiting entity alignment from knowledge graph (KG) embeddings of multiple modalities. In this paper, we study embedding-based entity alignment (EEA) from a perspective of generative models. We show that EEA shares similarities with typical generative models and prove the effectiveness of the recently developed generative adversarial network (GAN)-based EEA methods theoretically. We then reveal that their incomplete objective limits the capacity on both entity alignment and entity synthesis (i.e., generating new entities). We mitigate this problem by introducing a generative EEA (GEEA) framework with the proposed mutual variational autoencoder (M-VAE) as the generative model. M-VAE enables entity conversion between KGs and generation of new entities from random noise vectors. We demonstrate the power of GEEA with theoretical analysis and empirical experiments on both entity alignment and entity synthesis tasks.

Yin Fang, Zhuo Chen, Xiaohui Fan et al.

Machine learning, notably deep learning, has significantly propelled molecular investigations within the biochemical sphere. Traditionally, modeling for such research has centered around a handful of paradigms. For instance, the prediction paradigm is frequently deployed for tasks such as molecular property prediction. To enhance the generation and decipherability of purely data-driven models, scholars have integrated biochemical domain knowledge into these molecular study models. This integration has sparked a surge in paradigm transfer, which is solving one molecular learning task by reformulating it as another one. With the emergence of Large Language Models, these paradigms have demonstrated an escalating trend towards harmonized unification. In this work, we delineate a literature survey focused on knowledge-informed molecular learning from the perspective of paradigm transfer. We classify the paradigms, scrutinize their methodologies, and dissect the contribution of domain knowledge. Moreover, we encapsulate prevailing trends and identify intriguing avenues for future exploration in molecular learning.

Yin Fang, Haihong Yang, Xiang Zhuang et al.

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular properties implicitly, existing works can hardly capture structural or property changes and complex structure, with much smaller atom vocabulary and highly frequent atoms. In this paper, we propose the Contrastive Knowledge-aware GNN (CKGNN) for self-supervised molecular representation learning to fuse domain knowledge into molecular graph representation. We explicitly encode domain knowledge via knowledge-aware molecular encoder under the contrastive learning framework, ensuring that the generated molecular embeddings equipped with chemical domain knowledge to distinguish molecules with similar chemical formula but dissimilar functions. Extensive experiments on 8 public datasets demonstrate the effectiveness of our model with a 6\% absolute improvement on average against strong competitors. Ablation study and further investigation also verify the best of both worlds: incorporation of chemical domain knowledge into self-supervised learning.

Lingbing Guo, Zhuo Chen, Jiaoyan Chen et al.

Graph neural network (GNN)-based methods have demonstrated remarkable performance in various knowledge graph (KG) tasks. However, most existing approaches rely on observing all entities during training, posing a challenge in real-world knowledge graphs where new entities emerge frequently. To address this limitation, we introduce Decentralized Attention Network (DAN). DAN leverages neighbor context as the query vector to score the neighbors of an entity, thereby distributing the entity semantics only among its neighbor embeddings. To effectively train a DAN, we introduce self-distillation, a technique that guides the network in generating desired representations. Theoretical analysis validates the effectiveness of our approach. We implement an end-to-end framework and conduct extensive experiments to evaluate our method, showcasing competitive performance on conventional entity alignment and entity prediction tasks. Furthermore, our method significantly outperforms existing methods in open-world settings.