arXiv subjects

Yin Fang

Publications and source records attributed to Yin Fang.

At least 19 recordsLinked to original sources

arXiv2026

Towards AI-Assisted Clinical Trial Matching: Practical Considerations, Multicenter Evaluation, and Real-World Deployment

Clinical trials are essential for advancing cancer care and drug development, but many fail because of insufficient patient enrollment. While there is growing interest in using AI to support patient recruitment, existing systems largely perform eligibility assessment alone and have rarely been evaluated in real-world oncology workflows. Here we present TrialGPT 2.0, an AI-assisted clinical trial recommendation system designed for real-world deployment. Rather than asking only whether a patient may qualify, the system also assesses which trials warrant further consideration given the patient's current clinical needs and local workflow priorities, and provides structured, inspectable explanations for expert review. Importantly, we evaluated TrialGPT 2.0 retrospectively and prospectively across multiple oncology-focused settings, spanning government, academic cancer-center, patient-advocacy, and NIH referral workflows. In retrospective multicenter cohorts comprising 288 cases, TrialGPT 2.0 retrieved at least one clinician-recommended trial in its top 10 recommendations for approximately 91% of cases while reducing clinician screening time by 55.0%. In a six-month prospective evaluation embedded in an active precision oncology tumor board, TrialGPT 2.0 contributed additional trial opportunities missed by the routine workflow, expanding patient access to clinical trial participation by 90.9%. To support scientific reproducibility, we also introduce NIH-TrialBench, a clinician-authored dataset comprising 126 diverse synthetic patient vignettes and matching scenarios from 11 NIH Institutes and Centers. Together, these results support the value of AI to assist clinical trial matching by improving clinician efficiency and identifying frequently overlooked trial opportunities, ultimately helping to expand and accelerate accrual to cancer trials.

cs.CL↗

arXiv2026

Near-Field Wideband Channel Estimation for XL-MIMO Systems via Denoising Diffusion Model

Extremely large-scale multiple-input multiple-output (XL-MIMO) is a key enabling technology for sixth-generation (6G) communication systems. Nevertheless, the increase in array aperture and signal bandwidth brings new challenges to wideband channel estimation in XL-MIMO systems. Motivated by recent advances in deep generative modeling, we propose a diffusion model-based method for near-field wideband channel estimation in XL-MIMO systems. We first analyze the statistical correlation of wideband channel and show that near-field wideband channel exhibits both spatial non-stationarity and beam split effects. Based on these observations, the channel estimation problem is formulated as a Bayesian posterior inference task, in which a diffusion model is employed to learn the prior distribution of the channel. To further enhance the representation of complex spatial-frequency channel structures, we design a denoising network with a multi-scale attention mechanism. In particular, the network extracts multi-scale spatial-frequency features via parallel convolutional branches with different receptive fields, and combines feature attention and spatial attention modules to adaptively emphasize critical channel features. This design enables more accurate modeling of near-field wideband channel distributions and consequently improves channel estimation performance. Experimental results demonstrate that the proposed method exhibits superior robustness to existing baseline schemes for XL-MIMO wideband channel estimation under different experimental settings.

eess.SP↗

arXiv2026

Med-V1: Small Language Models for Zero-shot and Scalable Biomedical Evidence Attribution

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.

cs.CL↗

arXiv2026

CT-Bench: A Benchmark for Multimodal Lesion Understanding in Computed Tomography

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.

cs.CV↗

arXiv2025

Knowledge-guided Contextual Gene Set Analysis Using Large Language Models

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.

q-bio.GN↗

arXiv2025

Cell-o1: Training LLMs to Solve Single-Cell Reasoning Puzzles with Reinforcement Learning

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.

cs.CL↗

arXiv2025

Benchmarking Retrieval-Augmented Generation for Chemistry

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.

cs.CL↗

arXiv2025

Multi-Scale Target-Aware Representation Learning for Fundus Image Enhancement

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.

eess.IV↗

arXiv2025

Supervising the search process produces reliable and generalizable information-seeking agents

Large language models (LLMs) are transforming web search by shifting from document ranking to synthesizing answers, and are increasingly deployed as autonomous agentic search systems that iteratively interact with external knowledge sources. Despite this progress, building effective search agents remains challenging because high-quality intermediate search steps are difficult to generate. Previous approaches have primarily relied on outcome supervision, rewarding agents only for producing correct final answers. This often leads to reward hacking and excessive dependence on parametric memory, limiting generalization to out-of-domain tasks. To address these limitations, we introduce RAG-Gym, a framework that shifts supervision from final answers to the search process itself. With RAG-Gym, we systematically investigate architecture design, parameter optimization, and action evaluation, identifying reasoning reflection as a critical capability for search agents. Building on this insight, we propose Re$^2$Search++, a process-supervised agent that achieves substantial improvements on multi-hop information-seeking benchmarks, especially in out-of-domain settings. Performance gains are driven primarily by higher-quality search queries rather than answer optimization alone, and the learned search critics transfer across models, including proprietary LLMs. These findings show that supervising the search process produces more reliable and generalizable information-seeking agents.

cs.CL↗

arXiv2025

A Multi-Modal AI Copilot for Single-Cell Analysis with Instruction Following

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.

cs.CL↗

arXiv2024

ML-Bench: Evaluating Large Language Models and Agents for Machine Learning Tasks on Repository-Level Code

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.

cs.CL↗

arXiv2024

Knowledgeable Preference Alignment for LLMs in Domain-specific Question Answering

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.

cs.CL↗

arXiv2024

BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning

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}.

q-bio.QM↗

arXiv2024

Distributed Representations of Entities in Open-World Knowledge Graphs

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.

cs.LG↗

arXiv2024

Noise-powered Multi-modal Knowledge Graph Representation Framework

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.

cs.CL↗

arXiv2024

Domain-Agnostic Molecular Generation with Chemical Feedback

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.

cs.LG↗

arXiv2024

Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

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.

q-bio.QM↗

arXiv2024

DRAK: Unlocking Molecular Insights with Domain-Specific Retrieval-Augmented Knowledge in LLMs

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.

q-bio.BM↗