arXiv subjects

Zaiqing Nie

Publications and source records attributed to Zaiqing Nie.

At least 19 recordsLinked to original sources

arXiv2026

Co-Generative De Novo Functional Protein Design

De novo functional protein design aims to generate protein sequences that realize specified biochemical functions without relying on evolutionary templates, enabling broad applications in biotechnology and medicine. Existing approaches adopt either direct function-to-sequence mapping or decoupled structure-sequence generation strategies but often fail to achieve functionality and foldability simultaneously. To address this, we propose CodeFP, a Co-generative protein language model for de novo Functional Protein design that simultaneously decodes sequence and structure tokens, thereby enabling superior simultaneous realization of functionality and foldability. CodeFP utilizes functional local structures to enrich functional semantic encodings, overcoming the suboptimal translation of flat encodings into structure tokens, while introducing auxiliary functional supervision to alleviate training ambiguity stemming from the one-to-many structure-to-token mapping. Extensive experiments show that CodeFP consistently achieves average improvements of 6.1% in functional consistency and 3.2% in foldability over the strongest baseline.

q-bio.QM↗

arXiv2026

Reinforced Reasoning for End-to-End Retrosynthetic Planning

Retrosynthetic planning is a fundamental task in organic chemistry, yet remains challenging due to its combinatorial complexity. To address this, conventional approaches typically rely on hybrid frameworks that combine single-step predictions with external search heuristics, inevitably fracturing the logical coherence between local molecular transformations and global planning objectives. To bridge this gap and embed sophisticated strategic foresight directly into the model's chemical reasoning, we introduce ReTriP, an end-to-end generative framework that reformulates retrosynthesis as a direct Chain-of-Thought reasoning task. We establish a path-coherent molecular representation and employ a progressive training curriculum that transitions from reasoning distillation to reinforcement learning with verifiable rewards, effectively aligning stepwise generation with practical route utility. Empirical evaluation on RetroBench demonstrates that ReTriP achieves state-of-the-art performance, exhibiting superior robustness in long-horizon planning compared to hybrid baselines.

cs.AI↗

arXiv2025

BioMedGPT-Mol: Multi-task Learning for Molecular Understanding and Generation

Molecules play a crucial role in biomedical research and discovery, particularly in the field of small molecule drug development. Given the rapid advancements in large language models, especially the recent emergence of reasoning models, it is natural to explore how a general-purpose language model can be efficiently adapted for molecular science applications. In this work, we introduce BioMedGPT-Mol, a molecular language model designed to support molecular understanding and generation tasks. By curating and unifying existing public instruction datasets, we have assembled a large-scale, comprehensive, and high-quality training dataset. The model is then fine-tuned through a meticulously designed multi-task learning framework. On a consolidated benchmark derived from LlaSMol, TOMG-Bench, and MuMOInstruct, BioMedGPT-Mol achieves remarkable performance. Our experimental results demonstrate that a general-purpose reasoning model can be effectively and efficiently post-trained into a professional molecular language model through a well-structured multi-task curriculum. Leveraging these capabilities, we further apply the model to multi-step retrosynthetic planning, achieving state-of-the-art performance on RetroBench and demonstrating its superior efficacy as an end-to-end retrosynthetic planner. We anticipate that our approach can be extended to other biomedical scientific domains.

cs.AI↗

arXiv2025

StyleDrive: Towards Driving-Style Aware Benchmarking of End-To-End Autonomous Driving

Personalization, while extensively studied in conventional autonomous driving pipelines, has been largely overlooked in the context of end-to-end autonomous driving (E2EAD), despite its critical role in fostering user trust, safety perception, and real-world adoption. A primary bottleneck is the absence of large-scale real-world datasets that systematically capture driving preferences, severely limiting the development and evaluation of personalized E2EAD models. In this work, we introduce the first large-scale real-world dataset explicitly curated for personalized E2EAD, integrating comprehensive scene topology with rich dynamic context derived from agent dynamics and semantics inferred via a fine-tuned vision-language model (VLM). We propose a hybrid annotation pipeline that combines behavioral analysis, rule-and-distribution-based heuristics, and subjective semantic modeling guided by VLM reasoning, with final refinement through human-in-the-loop verification. Building upon this dataset, we introduce the first standardized benchmark for systematically evaluating personalized E2EAD models. Empirical evaluations on state-of-the-art architectures demonstrate that incorporating personalized driving preferences significantly improves behavioral alignment with human demonstrations.

cs.CV↗

arXiv2025

DriveE2E: Closed-Loop Benchmark for End-to-End Autonomous Driving through Real-to-Simulation

Closed-loop evaluation is increasingly critical for end-to-end autonomous driving. Current closed-loop benchmarks using the CARLA simulator rely on manually configured traffic scenarios, which can diverge from real-world conditions, limiting their ability to reflect actual driving performance. To address these limitations, we introduce a simple yet challenging closed-loop evaluation framework that closely integrates real-world driving scenarios into the CARLA simulator with infrastructure cooperation. Our approach involves extracting 800 dynamic traffic scenarios selected from a comprehensive 100-hour video dataset captured by high-mounted infrastructure sensors, and creating static digital twin assets for 15 real-world intersections with consistent visual appearance. These digital twins accurately replicate the traffic and environmental characteristics of their real-world counterparts, enabling more realistic simulations in CARLA. This evaluation is challenging due to the diversity of driving behaviors, locations, weather conditions, and times of day at complex urban intersections. In addition, we provide a comprehensive closed-loop benchmark for evaluating end-to-end autonomous driving models. Project URL: \href{https://github.com/AIR-THU/DriveE2E}{https://github.com/AIR-THU/DriveE2E}.

cs.CV↗

arXiv2025

Research Challenges and Progress in the End-to-End V2X Cooperative Autonomous Driving Competition

With the rapid advancement of autonomous driving technology, vehicle-to-everything (V2X) communication has emerged as a key enabler for extending perception range and enhancing driving safety by providing visibility beyond the line of sight. However, integrating multi-source sensor data from both ego-vehicles and infrastructure under real-world constraints, such as limited communication bandwidth and dynamic environments, presents significant technical challenges. To facilitate research in this area, we organized the End-to-End Autonomous Driving through V2X Cooperation Challenge, which features two tracks: cooperative temporal perception and cooperative end-to-end planning. Built on the UniV2X framework and the V2X-Seq-SPD dataset, the challenge attracted participation from over 30 teams worldwide and established a unified benchmark for evaluating cooperative driving systems. This paper describes the design and outcomes of the challenge, highlights key research problems including bandwidth-aware fusion, robust multi-agent planning, and heterogeneous sensor integration, and analyzes emerging technical trends among top-performing solutions. By addressing practical constraints in communication and data fusion, the challenge contributes to the development of scalable and reliable V2X-cooperative autonomous driving systems.

cs.RO↗

arXiv2025

CoopTrack: Exploring End-to-End Learning for Efficient Cooperative Sequential Perception

Cooperative perception aims to address the inherent limitations of single-vehicle autonomous driving systems through information exchange among multiple agents. Previous research has primarily focused on single-frame perception tasks. However, the more challenging cooperative sequential perception tasks, such as cooperative 3D multi-object tracking, have not been thoroughly investigated. Therefore, we propose CoopTrack, a fully instance-level end-to-end framework for cooperative tracking, featuring learnable instance association, which fundamentally differs from existing approaches. CoopTrack transmits sparse instance-level features that significantly enhance perception capabilities while maintaining low transmission costs. Furthermore, the framework comprises two key components: Multi-Dimensional Feature Extraction, and Cross-Agent Association and Aggregation, which collectively enable comprehensive instance representation with semantic and motion features, and adaptive cross-agent association and fusion based on a feature graph. Experiments on both the V2X-Seq and Griffin datasets demonstrate that CoopTrack achieves excellent performance. Specifically, it attains state-of-the-art results on V2X-Seq, with 39.0\% mAP and 32.8\% AMOTA. The project is available at https://github.com/zhongjiaru/CoopTrack.

cs.CV↗

arXiv2025

SToFM: a Multi-scale Foundation Model for Spatial Transcriptomics

Spatial Transcriptomics (ST) technologies provide biologists with rich insights into single-cell biology by preserving spatial context of cells. Building foundational models for ST can significantly enhance the analysis of vast and complex data sources, unlocking new perspectives on the intricacies of biological tissues. However, modeling ST data is inherently challenging due to the need to extract multi-scale information from tissue slices containing vast numbers of cells. This process requires integrating macro-scale tissue morphology, micro-scale cellular microenvironment, and gene-scale gene expression profile. To address this challenge, we propose SToFM, a multi-scale Spatial Transcriptomics Foundation Model. SToFM first performs multi-scale information extraction on each ST slice, to construct a set of ST sub-slices that aggregate macro-, micro- and gene-scale information. Then an SE(2) Transformer is used to obtain high-quality cell representations from the sub-slices. Additionally, we construct \textbf{SToCorpus-88M}, the largest high-resolution spatial transcriptomics corpus for pretraining. SToFM achieves outstanding performance on a variety of downstream tasks, such as tissue region semantic segmentation and cell type annotation, demonstrating its comprehensive understanding of ST data through capturing and integrating multi-scale information.

q-bio.GN↗

arXiv2025

OCSU: Optical Chemical Structure Understanding for Molecule-centric Scientific Discovery

Understanding the chemical structure from a graphical representation of a molecule is a challenging image caption task that would greatly benefit molecule-centric scientific discovery. Variations in molecular images and caption subtasks pose a significant challenge in both image representation learning and task modeling. Yet, existing methods only focus on a specific caption task that translates a molecular image into its graph structure, i.e., OCSR. In this paper, we propose the Optical Chemical Structure Understanding (OCSU) task, which extends low-level recognition to multilevel understanding and aims to translate chemical structure diagrams into readable strings for both machine and chemist. To facilitate the development of OCSU technology, we explore both OCSR-based and OCSR-free paradigms. We propose DoubleCheck to enhance OCSR performance via attentive feature enhancement for local ambiguous atoms. It can be cascaded with existing SMILES-based molecule understanding methods to achieve OCSU. Meanwhile, Mol-VL is a vision-language model end-to-end optimized for OCSU. We also construct Vis-CheBI20, the first large-scale OCSU dataset. Through comprehensive experiments, we demonstrate the proposed approaches excel at providing chemist-readable caption for chemical structure diagrams, which provide solid baselines for further research. Our code, model, and data are open-sourced at https://github.com/PharMolix/OCSU.

cs.CV↗

arXiv2025

PharMolixFM: All-Atom Foundation Models for Molecular Modeling and Generation

Structural biology relies on accurate three-dimensional biomolecular structures to advance our understanding of biological functions, disease mechanisms, and therapeutics. While recent advances in deep learning have enabled the development of all-atom foundation models for molecular modeling and generation, existing approaches face challenges in generalization due to the multi-modal nature of atomic data and the lack of comprehensive analysis of training and sampling strategies. To address these limitations, we propose PharMolixFM, a unified framework for constructing all-atom foundation models based on multi-modal generative techniques. Our framework includes three variants using state-of-the-art multi-modal generative models. By formulating molecular tasks as a generalized denoising process with task-specific priors, PharMolixFM achieves robust performance across various structural biology applications. Experimental results demonstrate that PharMolixFM-Diff achieves competitive prediction accuracy in protein-small-molecule docking (83.9% vs. 90.2% RMSD < 2Å, given pocket) with significantly improved inference speed. Moreover, we explore the empirical inference scaling law by introducing more sampling repeats or steps. Our code and model are available at https://github.com/PharMolix/OpenBioMed.

q-bio.BM↗

arXiv2024

End-to-End Autonomous Driving through V2X Cooperation

Cooperatively utilizing both ego-vehicle and infrastructure sensor data via V2X communication has emerged as a promising approach for advanced autonomous driving. However, current research mainly focuses on improving individual modules, rather than taking end-to-end learning to optimize final planning performance, resulting in underutilized data potential. In this paper, we introduce UniV2X, a pioneering cooperative autonomous driving framework that seamlessly integrates all key driving modules across diverse views into a unified network. We propose a sparse-dense hybrid data transmission and fusion mechanism for effective vehicle-infrastructure cooperation, offering three advantages: 1) Effective for simultaneously enhancing agent perception, online mapping, and occupancy prediction, ultimately improving planning performance. 2) Transmission-friendly for practical and limited communication conditions. 3) Reliable data fusion with interpretability of this hybrid data. We implement UniV2X, as well as reproducing several benchmark methods, on the challenging DAIR-V2X, the real-world cooperative driving dataset. Experimental results demonstrate the effectiveness of UniV2X in significantly enhancing planning performance, as well as all intermediate output performance. The project is available at \href{https://github.com/AIR-THU/UniV2X}{https://github.com/AIR-THU/UniV2X}.

cs.RO↗

arXiv2024

Learning Cooperative Trajectory Representations for Motion Forecasting

Motion forecasting is an essential task for autonomous driving, and utilizing information from infrastructure and other vehicles can enhance forecasting capabilities. Existing research mainly focuses on leveraging single-frame cooperative information to enhance the limited perception capability of the ego vehicle, while underutilizing the motion and interaction context of traffic participants observed from cooperative devices. In this paper, we propose a forecasting-oriented representation paradigm to utilize motion and interaction features from cooperative information. Specifically, we present V2X-Graph, a representative framework to achieve interpretable and end-to-end trajectory feature fusion for cooperative motion forecasting. V2X-Graph is evaluated on V2X-Seq in vehicle-to-infrastructure (V2I) scenarios. To further evaluate on vehicle-to-everything (V2X) scenario, we construct the first real-world V2X motion forecasting dataset V2X-Traj, which contains multiple autonomous vehicles and infrastructure in every scenario. Experimental results on both V2X-Seq and V2X-Traj show the advantage of our method. We hope both V2X-Graph and V2X-Traj will benefit the further development of cooperative motion forecasting. Find the project at https://github.com/AIR-THU/V2X-Graph.

cs.CV↗

arXiv2024

MutaPLM: Protein Language Modeling for Mutation Explanation and Engineering

Studying protein mutations within amino acid sequences holds tremendous significance in life sciences. Protein language models (PLMs) have demonstrated strong capabilities in broad biological applications. However, due to architectural design and lack of supervision, PLMs model mutations implicitly with evolutionary plausibility, which is not satisfactory to serve as explainable and engineerable tools in real-world studies. To address these issues, we present MutaPLM, a unified framework for interpreting and navigating protein mutations with protein language models. MutaPLM introduces a protein delta network that captures explicit protein mutation representations within a unified feature space, and a transfer learning pipeline with a chain-of-thought (CoT) strategy to harvest protein mutation knowledge from biomedical texts. We also construct MutaDescribe, the first large-scale protein mutation dataset with rich textual annotations, which provides cross-modal supervision signals. Through comprehensive experiments, we demonstrate that MutaPLM excels at providing human-understandable explanations for mutational effects and prioritizing novel mutations with desirable properties. Our code, model, and data are open-sourced at https://github.com/PharMolix/MutaPLM.

cs.LG↗

arXiv2024

Leveraging Temporal Contexts to Enhance Vehicle-Infrastructure Cooperative Perception

Infrastructure sensors installed at elevated positions offer a broader perception range and encounter fewer occlusions. Integrating both infrastructure and ego-vehicle data through V2X communication, known as vehicle-infrastructure cooperation, has shown considerable advantages in enhancing perception capabilities and addressing corner cases encountered in single-vehicle autonomous driving. However, cooperative perception still faces numerous challenges, including limited communication bandwidth and practical communication interruptions. In this paper, we propose CTCE, a novel framework for cooperative 3D object detection. This framework transmits queries with temporal contexts enhancement, effectively balancing transmission efficiency and performance to accommodate real-world communication conditions. Additionally, we propose a temporal-guided fusion module to further improve performance. The roadside temporal enhancement and vehicle-side spatial-temporal fusion together constitute a multi-level temporal contexts integration mechanism, fully leveraging temporal information to enhance performance. Furthermore, a motion-aware reconstruction module is introduced to recover lost roadside queries due to communication interruptions. Experimental results on V2X-Seq and V2X-Sim datasets demonstrate that CTCE outperforms the baseline QUEST, achieving improvements of 3.8% and 1.3% in mAP, respectively. Experiments under communication interruption conditions validate CTCE's robustness to communication interruptions.

cs.RO↗

arXiv2024

Learning Multi-view Molecular Representations with Structured and Unstructured Knowledge

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture the consensus and complementary molecular expertise from diverse views and perspectives. However, existing works fall short in learning multi-view molecular representations, due to challenges in explicitly incorporating view information and handling molecular knowledge from heterogeneous sources. To address these issues, we present MV-Mol, a molecular representation learning model that harvests multi-view molecular expertise from chemical structures, unstructured knowledge from biomedical texts, and structured knowledge from knowledge graphs. We utilize text prompts to model view information and design a fusion architecture to extract view-based molecular representations. We develop a two-stage pre-training procedure, exploiting heterogeneous data of varying quality and quantity. Through extensive experiments, we show that MV-Mol provides improved representations that substantially benefit molecular property prediction. Additionally, MV-Mol exhibits state-of-the-art performance in multi-modal comprehension of molecular structures and texts. Code and data are available at https://github.com/PharMolix/OpenBioMed.

cs.LG↗

arXiv2024

ESM All-Atom: Multi-scale Protein Language Model for Unified Molecular Modeling

Protein language models have demonstrated significant potential in the field of protein engineering. However, current protein language models primarily operate at the residue scale, which limits their ability to provide information at the atom level. This limitation prevents us from fully exploiting the capabilities of protein language models for applications involving both proteins and small molecules. In this paper, we propose ESM-AA (ESM All-Atom), a novel approach that enables atom-scale and residue-scale unified molecular modeling. ESM-AA achieves this by pre-training on multi-scale code-switch protein sequences and utilizing a multi-scale position encoding to capture relationships among residues and atoms. Experimental results indicate that ESM-AA surpasses previous methods in protein-molecule tasks, demonstrating the full utilization of protein language models. Further investigations reveal that through unified molecular modeling, ESM-AA not only gains molecular knowledge but also retains its understanding of proteins. The source codes of ESM-AA are publicly released at https://github.com/zhengkangjie/ESM-AA.

q-bio.BM↗

arXiv2024

LangCell: Language-Cell Pre-training for Cell Identity Understanding

Cell identity encompasses various semantic aspects of a cell, including cell type, pathway information, disease information, and more, which are essential for biologists to gain insights into its biological characteristics. Understanding cell identity from the transcriptomic data, such as annotating cell types, has become an important task in bioinformatics. As these semantic aspects are determined by human experts, it is impossible for AI models to effectively carry out cell identity understanding tasks without the supervision signals provided by single-cell and label pairs. The single-cell pre-trained language models (PLMs) currently used for this task are trained only on a single modality, transcriptomics data, lack an understanding of cell identity knowledge. As a result, they have to be fine-tuned for downstream tasks and struggle when lacking labeled data with the desired semantic labels. To address this issue, we propose an innovative solution by constructing a unified representation of single-cell data and natural language during the pre-training phase, allowing the model to directly incorporate insights related to cell identity. More specifically, we introduce $\textbf{LangCell}$, the first $\textbf{Lang}$uage-$\textbf{Cell}$ pre-training framework. LangCell utilizes texts enriched with cell identity information to gain a profound comprehension of cross-modal knowledge. Results from experiments conducted on different benchmarks show that LangCell is the only single-cell PLM that can work effectively in zero-shot cell identity understanding scenarios, and also significantly outperforms existing models in few-shot and fine-tuning cell identity understanding scenarios.

q-bio.GN↗

arXiv2024

QUEST: Query Stream for Practical Cooperative Perception

Cooperative perception can effectively enhance individual perception performance by providing additional viewpoint and expanding the sensing field. Existing cooperation paradigms are either interpretable (result cooperation) or flexible (feature cooperation). In this paper, we propose the concept of query cooperation to enable interpretable instance-level flexible feature interaction. To specifically explain the concept, we propose a cooperative perception framework, termed QUEST, which let query stream flow among agents. The cross-agent queries are interacted via fusion for co-aware instances and complementation for individual unaware instances. Taking camera-based vehicle-infrastructure perception as a typical practical application scene, the experimental results on the real-world dataset, DAIR-V2X-Seq, demonstrate the effectiveness of QUEST and further reveal the advantage of the query cooperation paradigm on transmission flexibility and robustness to packet dropout. We hope our work can further facilitate the cross-agent representation interaction for better cooperative perception in practice.

cs.CV↗