arXiv subjects

Nanqing Dong

Publications and source records attributed to Nanqing Dong.

At least 37 records · Page 2Linked to original sources

arXiv2025

Curriculum Learning for Biological Sequence Prediction: The Case of De Novo Peptide Sequencing

Peptide sequencing-the process of identifying amino acid sequences from mass spectrometry data-is a fundamental task in proteomics. Non-Autoregressive Transformers (NATs) have proven highly effective for this task, outperforming traditional methods. Unlike autoregressive models, which generate tokens sequentially, NATs predict all positions simultaneously, leveraging bidirectional context through unmasked self-attention. However, existing NAT approaches often rely on Connectionist Temporal Classification (CTC) loss, which presents significant optimization challenges due to CTC's complexity and increases the risk of training failures. To address these issues, we propose an improved non-autoregressive peptide sequencing model that incorporates a structured protein sequence curriculum learning strategy. This approach adjusts protein's learning difficulty based on the model's estimated protein generational capabilities through a sampling process, progressively learning peptide generation from simple to complex sequences. Additionally, we introduce a self-refining inference-time module that iteratively enhances predictions using learned NAT token embeddings, improving sequence accuracy at a fine-grained level. Our curriculum learning strategy reduces NAT training failures frequency by more than 90% based on sampled training over various data distributions. Evaluations on nine benchmark species demonstrate that our approach outperforms all previous methods across multiple metrics and species.

q-bio.BM↗

arXiv2025

ROGRAG: A Robustly Optimized GraphRAG Framework

Large language models (LLMs) commonly struggle with specialized or emerging topics which are rarely seen in the training corpus. Graph-based retrieval-augmented generation (GraphRAG) addresses this by structuring domain knowledge as a graph for dynamic retrieval. However, existing pipelines involve complex engineering workflows, making it difficult to isolate the impact of individual components. It is also challenging to evaluate the retrieval effectiveness due to the overlap between the pretraining and evaluation datasets. In this work, we introduce ROGRAG, a Robustly Optimized GraphRAG framework. Specifically, we propose a multi-stage retrieval mechanism that integrates dual-level with logic form retrieval methods to improve retrieval robustness without increasing computational cost. To further refine the system, we incorporate various result verification methods and adopt an incremental database construction approach. Through extensive ablation experiments, we rigorously assess the effectiveness of each component. Our implementation includes comparative experiments on SeedBench, where Qwen2.5-7B-Instruct initially underperformed. ROGRAG significantly improves the score from 60.0% to 75.0% and outperforms mainstream methods. Experiments on domain-specific datasets reveal that dual-level retrieval enhances fuzzy matching, while logic form retrieval improves structured reasoning, highlighting the importance of multi-stage retrieval.ROGRAG is released as an open-source resource and supports installation with pip.

cs.IR↗

arXiv2025

Universal Biological Sequence Reranking for Improved De Novo Peptide Sequencing

De novo peptide sequencing is a critical task in proteomics. However, the performance of current deep learning-based methods is limited by the inherent complexity of mass spectrometry data and the heterogeneous distribution of noise signals, leading to data-specific biases. We present RankNovo, the first deep reranking framework that enhances de novo peptide sequencing by leveraging the complementary strengths of multiple sequencing models. RankNovo employs a list-wise reranking approach, modeling candidate peptides as multiple sequence alignments and utilizing axial attention to extract informative features across candidates. Additionally, we introduce two new metrics, PMD (Peptide Mass Deviation) and RMD (residual Mass Deviation), which offer delicate supervision by quantifying mass differences between peptides at both the sequence and residue levels. Extensive experiments demonstrate that RankNovo not only surpasses its base models used to generate training candidates for reranking pre-training, but also sets a new state-of-the-art benchmark. Moreover, RankNovo exhibits strong zero-shot generalization to unseen models whose generations were not exposed during training, highlighting its robustness and potential as a universal reranking framework for peptide sequencing. Our work presents a novel reranking strategy that fundamentally challenges existing single-model paradigms and advances the frontier of accurate de novo sequencing. Our source code is provided on GitHub.

cs.LG↗

arXiv2025

Many Heads Are Better Than One: Improved Scientific Idea Generation by A LLM-Based Multi-Agent System

The rapid advancement of scientific progress requires innovative tools that can accelerate knowledge discovery. Although recent AI methods, particularly large language models (LLMs), have shown promise in tasks such as hypothesis generation and experimental design, they fall short of replicating the collaborative nature of real-world scientific practices, where diverse experts work together in teams to tackle complex problems. To address the limitations, we propose an LLM-based multi-agent system, i.e., Virtual Scientists (VirSci), designed to mimic the teamwork inherent in scientific research. VirSci organizes a team of agents to collaboratively generate, evaluate, and refine research ideas. Through comprehensive experiments, we demonstrate that this multi-agent approach outperforms the state-of-the-art method in producing novel scientific ideas. We further investigate the collaboration mechanisms that contribute to its tendency to produce ideas with higher novelty, offering valuable insights to guide future research and illuminating pathways toward building a robust system for autonomous scientific discovery. The code is available at https://github.com/open-sciencelab/Virtual-Scientists.

cs.AI↗

arXiv2025

GraphGen: Enhancing Supervised Fine-Tuning for LLMs with Knowledge-Driven Synthetic Data Generation

Fine-tuning for large language models (LLMs) typically requires substantial amounts of high-quality supervised data, which is both costly and labor-intensive to acquire. While synthetic data generation has emerged as a promising solution, existing approaches frequently suffer from factual inaccuracies, insufficient long-tail coverage, simplistic knowledge structures, and homogenized outputs. To address these challenges, we introduce GraphGen, a knowledge graph-guided framework designed for three key question-answering (QA) scenarios: atomic QA, aggregated QA, and multi-hop QA. It begins by constructing a fine-grained knowledge graph from the source text. It then identifies knowledge gaps in LLMs using the expected calibration error metric, prioritizing the generation of QA pairs that target high-value, long-tail knowledge. Furthermore, GraphGen incorporates multi-hop neighborhood sampling to capture complex relational information and employs style-controlled generation to diversify the resulting QA data. Experimental results on knowledge-intensive tasks under closed-book settings demonstrate that GraphGen outperforms conventional synthetic data methods, offering a more reliable and comprehensive solution to the data scarcity challenge in supervised fine-tuning. The code and data are publicly available at https://github.com/open-sciencelab/GraphGen.

cs.CL↗

arXiv2025

SeedBench: A Multi-task Benchmark for Evaluating Large Language Models in Seed Science

Seed science is essential for modern agriculture, directly influencing crop yields and global food security. However, challenges such as interdisciplinary complexity and high costs with limited returns hinder progress, leading to a shortage of experts and insufficient technological support. While large language models (LLMs) have shown promise across various fields, their application in seed science remains limited due to the scarcity of digital resources, complex gene-trait relationships, and the lack of standardized benchmarks. To address this gap, we introduce SeedBench -- the first multi-task benchmark specifically designed for seed science. Developed in collaboration with domain experts, SeedBench focuses on seed breeding and simulates key aspects of modern breeding processes. We conduct a comprehensive evaluation of 26 leading LLMs, encompassing proprietary, open-source, and domain-specific fine-tuned models. Our findings not only highlight the substantial gaps between the power of LLMs and the real-world seed science problems, but also make a foundational step for research on LLMs for seed design.

cs.CL↗

arXiv2025

AI-Driven Automation Can Become the Foundation of Next-Era Science of Science Research

The Science of Science (SoS) explores the mechanisms underlying scientific discovery, and offers valuable insights for enhancing scientific efficiency and fostering innovation. Traditional approaches often rely on simplistic assumptions and basic statistical tools, such as linear regression and rule-based simulations, which struggle to capture the complexity and scale of modern research ecosystems. The advent of artificial intelligence (AI) presents a transformative opportunity for the next generation of SoS, enabling the automation of large-scale pattern discovery and uncovering insights previously unattainable. This paper offers a forward-looking perspective on the integration of Science of Science with AI for automated research pattern discovery and highlights key open challenges that could greatly benefit from AI. We outline the advantages of AI over traditional methods, discuss potential limitations, and propose pathways to overcome them. Additionally, we present a preliminary multi-agent system as an illustrative example to simulate research societies, showcasing AI's ability to replicate real-world research patterns and accelerate progress in Science of Science research.

cs.AI↗

arXiv2025

Scalable Multi-Agent Reinforcement Learning for Residential Load Scheduling under Data Governance

As a data-driven approach, multi-agent reinforcement learning (MARL) has made remarkable advances in solving cooperative residential load scheduling problems. However, centralized training, the most common paradigm for MARL, limits large-scale deployment in communication-constrained cloud-edge environments. As a remedy, distributed training shows unparalleled advantages in real-world applications but still faces challenge with system scalability, e.g., the high cost of communication overhead during coordinating individual agents, and needs to comply with data governance in terms of privacy. In this work, we propose a novel MARL solution to address these two practical issues. Our proposed approach is based on actor-critic methods, where the global critic is a learned function of individual critics computed solely based on local observations of households. This scheme preserves household privacy completely and significantly reduces communication cost. Simulation experiments demonstrate that the proposed framework achieves comparable performance to the state-of-the-art actor-critic framework without data governance and communication constraints.

cs.MA↗

arXiv2025

Towards Efficient and Intelligent Laser Weeding: Method and Dataset for Weed Stem Detection

Weed control is a critical challenge in modern agriculture, as weeds compete with crops for essential nutrient resources, significantly reducing crop yield and quality. Traditional weed control methods, including chemical and mechanical approaches, have real-life limitations such as associated environmental impact and efficiency. An emerging yet effective approach is laser weeding, which uses a laser beam as the stem cutter. Although there have been studies that use deep learning in weed recognition, its application in intelligent laser weeding still requires a comprehensive understanding. Thus, this study represents the first empirical investigation of weed recognition for laser weeding. To increase the efficiency of laser beam cut and avoid damaging the crops of interest, the laser beam shall be directly aimed at the weed root. Yet, weed stem detection remains an under-explored problem. We integrate the detection of crop and weed with the localization of weed stem into one end-to-end system. To train and validate the proposed system in a real-life scenario, we curate and construct a high-quality weed stem detection dataset with human annotations. The dataset consists of 7,161 high-resolution pictures collected in the field with annotations of 11,151 instances of weed. Experimental results show that the proposed system improves weeding accuracy by 6.7% and reduces energy cost by 32.3% compared to existing weed recognition systems.

cs.CV↗

arXiv2024

Model Decides How to Tokenize: Adaptive DNA Sequence Tokenization with MxDNA

Foundation models have made significant strides in understanding the genomic language of DNA sequences. However, previous models typically adopt the tokenization methods designed for natural language, which are unsuitable for DNA sequences due to their unique characteristics. In addition, the optimal approach to tokenize DNA remains largely under-explored, and may not be intuitively understood by humans even if discovered. To address these challenges, we introduce MxDNA, a novel framework where the model autonomously learns an effective DNA tokenization strategy through gradient decent. MxDNA employs a sparse Mixture of Convolution Experts coupled with a deformable convolution to model the tokenization process, with the discontinuous, overlapping, and ambiguous nature of meaningful genomic segments explicitly considered. On Nucleotide Transformer Benchmarks and Genomic Benchmarks, MxDNA demonstrates superior performance to existing methods with less pretraining data and time, highlighting its effectiveness. Finally, we show that MxDNA learns unique tokenization strategy distinct to those of previous methods and captures genomic functionalities at a token level during self-supervised pretraining. Our MxDNA aims to provide a new perspective on DNA tokenization, potentially offering broad applications in various domains and yielding profound insights.

q-bio.GN↗

arXiv2024

COMET: Benchmark for Comprehensive Biological Multi-omics Evaluation Tasks and Language Models

As key elements within the central dogma, DNA, RNA, and proteins play crucial roles in maintaining life by guaranteeing accurate genetic expression and implementation. Although research on these molecules has profoundly impacted fields like medicine, agriculture, and industry, the diversity of machine learning approaches-from traditional statistical methods to deep learning models and large language models-poses challenges for researchers in choosing the most suitable models for specific tasks, especially for cross-omics and multi-omics tasks due to the lack of comprehensive benchmarks. To address this, we introduce the first comprehensive multi-omics benchmark COMET (Benchmark for Biological COmprehensive Multi-omics Evaluation Tasks and Language Models), designed to evaluate models across single-omics, cross-omics, and multi-omics tasks. First, we curate and develop a diverse collection of downstream tasks and datasets covering key structural and functional aspects in DNA, RNA, and proteins, including tasks that span multiple omics levels. Then, we evaluate existing foundational language models for DNA, RNA, and proteins, as well as the newly proposed multi-omics method, offering valuable insights into their performance in integrating and analyzing data from different biological modalities. This benchmark aims to define critical issues in multi-omics research and guide future directions, ultimately promoting advancements in understanding biological processes through integrated and different omics data analysis.

q-bio.BM↗

arXiv2024

Toward Understanding BERT-Like Pre-Training for DNA Foundation Models

With the success of large-scale pre-training in language tasks, there is an increasing trend of applying it to the domain of life sciences. In particular, pre-training methods based on DNA sequences have received increasing attention because of their potential to capture general information about genes. However, existing pre-training methods for DNA sequences largely rely on direct adoptions of BERT pre-training from NLP, lacking a comprehensive understanding and a specifically tailored approach. To address this research gap, we provide the first empirical study with three insightful observations. Based on the empirical study, we notice that overlapping tokenizer can benefit the fine-tuning of downstream tasks but leads to inadequate pre-training with fast convergence. To unleash the pre-training potential, we introduce a novel approach called RandomMask, which gradually increases the task difficulty of BERT-like pre-training by continuously expanding its mask boundary, forcing the model to learn more knowledge. RandomMask is simple but effective, achieving state-of-the-art performance across 6 downstream tasks. RandomMask achieves a staggering 68.16\% in Matthew's correlation coefficient for Epigenetic Mark Prediction, a groundbreaking increase of 19.85\% over the baseline and a remarkable 3.69\% improvement over the previous state-of-the-art result.

cs.AI↗

arXiv2024

An Embarrassingly Simple Approach to Enhance Transformer Performance in Genomic Selection for Crop Breeding

Genomic selection (GS), as a critical crop breeding strategy, plays a key role in enhancing food production and addressing the global hunger crisis. The predominant approaches in GS currently revolve around employing statistical methods for prediction. However, statistical methods often come with two main limitations: strong statistical priors and linear assumptions. A recent trend is to capture the non-linear relationships between markers by deep learning. However, as crop datasets are commonly long sequences with limited samples, the robustness of deep learning models, especially Transformers, remains a challenge. In this work, to unleash the unexplored potential of attention mechanism for the task of interest, we propose a simple yet effective Transformer-based framework that enables end-to-end training of the whole sequence. Via experiments on rice3k and wheat3k datasets, we show that, with simple tricks such as k-mer tokenization and random masking, Transformer can achieve overall superior performance against seminal methods on GS tasks of interest.

cs.LG↗

arXiv2024

Benchmarking Fish Dataset and Evaluation Metric in Keypoint Detection -- Towards Precise Fish Morphological Assessment in Aquaculture Breeding

Accurate phenotypic analysis in aquaculture breeding necessitates the quantification of subtle morphological phenotypes. Existing datasets suffer from limitations such as small scale, limited species coverage, and inadequate annotation of keypoints for measuring refined and complex morphological phenotypes of fish body parts. To address this gap, we introduce FishPhenoKey, a comprehensive dataset comprising 23,331 high-resolution images spanning six fish species. Notably, FishPhenoKey includes 22 phenotype-oriented annotations, enabling the capture of intricate morphological phenotypes. Motivated by the nuanced evaluation of these subtle morphologies, we also propose a new evaluation metric, Percentage of Measured Phenotype (PMP). It is designed to assess the accuracy of individual keypoint positions and is highly sensitive to the phenotypes measured using the corresponding keypoints. To enhance keypoint detection accuracy, we further propose a novel loss, Anatomically-Calibrated Regularization (ACR), that can be integrated into keypoint detection models, leveraging biological insights to refine keypoint localization. Our contributions set a new benchmark in fish phenotype analysis, addressing the challenges of precise morphological quantification and opening new avenues for research in sustainable aquaculture and genetic studies. Our dataset and code are available at https://github.com/WeizhenLiuBioinform/Fish-Phenotype-Detect.

cs.CV↗

arXiv2024

Revealing Hierarchical Structure of Leaf Venations in Plant Science via Label-Efficient Segmentation: Dataset and Method

Hierarchical leaf vein segmentation is a crucial but under-explored task in agricultural sciences, where analysis of the hierarchical structure of plant leaf venation can contribute to plant breeding. While current segmentation techniques rely on data-driven models, there is no publicly available dataset specifically designed for hierarchical leaf vein segmentation. To address this gap, we introduce the HierArchical Leaf Vein Segmentation (HALVS) dataset, the first public hierarchical leaf vein segmentation dataset. HALVS comprises 5,057 real-scanned high-resolution leaf images collected from three plant species: soybean, sweet cherry, and London planetree. It also includes human-annotated ground truth for three orders of leaf veins, with a total labeling effort of 83.8 person-days. Based on HALVS, we further develop a label-efficient learning paradigm that leverages partial label information, i.e. missing annotations for tertiary veins. Empirical studies are performed on HALVS, revealing new observations, challenges, and research directions on leaf vein segmentation.

cs.CV↗

arXiv2024

Defending Against Poisoning Attacks in Federated Learning with Blockchain

In the era of deep learning, federated learning (FL) presents a promising approach that allows multi-institutional data owners, or clients, to collaboratively train machine learning models without compromising data privacy. However, most existing FL approaches rely on a centralized server for global model aggregation, leading to a single point of failure. This makes the system vulnerable to malicious attacks when dealing with dishonest clients. In this work, we address this problem by proposing a secure and reliable FL system based on blockchain and distributed ledger technology. Our system incorporates a peer-to-peer voting mechanism and a reward-and-slash mechanism, which are powered by on-chain smart contracts, to detect and deter malicious behaviors. Both theoretical and empirical analyses are presented to demonstrate the effectiveness of the proposed approach, showing that our framework is robust against malicious client-side behaviors.

cs.LG↗

arXiv2024

Label-Efficient Object Detection via Region Proposal Network Pre-Training

Self-supervised pre-training, based on the pretext task of instance discrimination, has fueled the recent advance in label-efficient object detection. However, existing studies focus on pre-training only a feature extractor network to learn transferable representations for downstream detection tasks. This leads to the necessity of training multiple detection-specific modules from scratch in the fine-tuning phase. We argue that the region proposal network (RPN), a common detection-specific module, can additionally be pre-trained towards reducing the localization error of multi-stage detectors. In this work, we propose a simple pretext task that provides an effective pre-training for the RPN, towards efficiently improving downstream object detection performance. We evaluate the efficacy of our approach on benchmark object detection tasks and additional downstream tasks, including instance segmentation and few-shot detection. In comparison with multi-stage detectors without RPN pre-training, our approach is able to consistently improve downstream task performance, with largest gains found in label-scarce settings.

cs.CV↗

arXiv2023

ContraNovo: A Contrastive Learning Approach to Enhance De Novo Peptide Sequencing

De novo peptide sequencing from mass spectrometry (MS) data is a critical task in proteomics research. Traditional de novo algorithms have encountered a bottleneck in accuracy due to the inherent complexity of proteomics data. While deep learning-based methods have shown progress, they reduce the problem to a translation task, potentially overlooking critical nuances between spectra and peptides. In our research, we present ContraNovo, a pioneering algorithm that leverages contrastive learning to extract the relationship between spectra and peptides and incorporates the mass information into peptide decoding, aiming to address these intricacies more efficiently. Through rigorous evaluations on two benchmark datasets, ContraNovo consistently outshines contemporary state-of-the-art solutions, underscoring its promising potential in enhancing de novo peptide sequencing. The source code is available at https://github.com/BEAM-Labs/ContraNovo.

q-bio.QM↗