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Zaiqing Nie

Publications and source records attributed to Zaiqing Nie.

At least 37 records · Page 2Linked to original sources
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↗
arXiv2024

RCooper: A Real-world Large-scale Dataset for Roadside Cooperative Perception

The value of roadside perception, which could extend the boundaries of autonomous driving and traffic management, has gradually become more prominent and acknowledged in recent years. However, existing roadside perception approaches only focus on the single-infrastructure sensor system, which cannot realize a comprehensive understanding of a traffic area because of the limited sensing range and blind spots. Orienting high-quality roadside perception, we need Roadside Cooperative Perception (RCooper) to achieve practical area-coverage roadside perception for restricted traffic areas. Rcooper has its own domain-specific challenges, but further exploration is hindered due to the lack of datasets. We hence release the first real-world, large-scale RCooper dataset to bloom the research on practical roadside cooperative perception, including detection and tracking. The manually annotated dataset comprises 50k images and 30k point clouds, including two representative traffic scenes (i.e., intersection and corridor). The constructed benchmarks prove the effectiveness of roadside cooperation perception and demonstrate the direction of further research. Codes and dataset can be accessed at: https://github.com/AIR-THU/DAIR-RCooper.

cs.CV↗
arXiv2024

DeepCRE: Transforming Drug R&D via AI-Driven Cross-drug Response Evaluation

The fields of therapeutic application and drug research and development (R&D) both face substantial challenges, i.e., the therapeutic domain calls for more treatment alternatives, while numerous promising pre-clinical drugs have failed in clinical trials. One of the reasons is the inadequacy of Cross-drug Response Evaluation (CRE) during the late stages of drug R&D. Although in-silico CRE models bring a promising solution, existing methodologies are restricted to early stages of drug R&D, such as target and cell-line levels, offering limited improvement to clinical success rates. Herein, we introduce DeepCRE, a pioneering AI model designed to predict CRE effectively in the late stages of drug R&D. DeepCRE outperforms the existing best models by achieving an average performance improvement of 17.7% in patient-level CRE, and a 5-fold increase in indication-level CRE, facilitating more accurate personalized treatment predictions and better pharmaceutical value assessment for indications, respectively. Furthermore, DeepCRE has identified a set of six drug candidates that show significantly greater effectiveness than a comparator set of two approved drugs in 5/8 colorectal cancer organoids. This demonstrates the capability of DeepCRE to systematically uncover a spectrum of drug candidates with enhanced therapeutic effects, highlighting its potential to transform drug R&D.

cs.AI↗
arXiv2023

Flow-Based Feature Fusion for Vehicle-Infrastructure Cooperative 3D Object Detection

Cooperatively utilizing both ego-vehicle and infrastructure sensor data can significantly enhance autonomous driving perception abilities. However, the uncertain temporal asynchrony and limited communication conditions can lead to fusion misalignment and constrain the exploitation of infrastructure data. To address these issues in vehicle-infrastructure cooperative 3D (VIC3D) object detection, we propose the Feature Flow Net (FFNet), a novel cooperative detection framework. FFNet is a flow-based feature fusion framework that uses a feature flow prediction module to predict future features and compensate for asynchrony. Instead of transmitting feature maps extracted from still-images, FFNet transmits feature flow, leveraging the temporal coherence of sequential infrastructure frames. Furthermore, we introduce a self-supervised training approach that enables FFNet to generate feature flow with feature prediction ability from raw infrastructure sequences. Experimental results demonstrate that our proposed method outperforms existing cooperative detection methods while only requiring about 1/100 of the transmission cost of raw data and covers all latency in one model on the DAIR-V2X dataset. The code is available at \href{https://github.com/haibao-yu/FFNet-VIC3D}{https://github.com/haibao-yu/FFNet-VIC3D}.

cs.CV↗
arXiv2023

Towards Unified AI Drug Discovery with Multiple Knowledge Modalities

In recent years, AI models that mine intrinsic patterns from molecular structures and protein sequences have shown promise in accelerating drug discovery. However, these methods partly lag behind real-world pharmaceutical approaches of human experts that additionally grasp structured knowledge from knowledge bases and unstructured knowledge from biomedical literature. To bridge this gap, we propose KEDD, a unified, end-to-end, and multimodal deep learning framework that optimally incorporates both structured and unstructured knowledge for vast AI drug discovery tasks. The framework first extracts underlying characteristics from heterogeneous inputs, and then applies multimodal fusion for accurate prediction. To mitigate the problem of missing modalities, we leverage multi-head sparse attention and a modality masking mechanism to extract relevant information robustly. Benefiting from integrated knowledge, our framework achieves a deeper understanding of molecule entities, brings significant improvements over state-of-the-art methods on a wide range of tasks and benchmarks, and reveals its promising potential in assisting real-world drug discovery.

cs.LG↗
arXiv2023

BioMedGPT: Open Multimodal Generative Pre-trained Transformer for BioMedicine

Foundation models (FMs) have exhibited remarkable performance across a wide range of downstream tasks in many domains. Nevertheless, general-purpose FMs often face challenges when confronted with domain-specific problems, due to their limited access to the proprietary training data in a particular domain. In biomedicine, there are various biological modalities, such as molecules, proteins, and cells, which are encoded by the language of life and exhibit significant modality gaps with human natural language. In this paper, we introduce BioMedGPT, an open multimodal generative pre-trained transformer (GPT) for biomedicine, to bridge the gap between the language of life and human natural language. BioMedGPT allows users to easily ``communicate'' with diverse biological modalities through free text, which is the first of its kind. BioMedGPT aligns different biological modalities with natural language via a large generative language model, namely, BioMedGPT-LM. We publish BioMedGPT-10B, which unifies the feature spaces of molecules, proteins, and natural language via encoding and alignment. Through fine-tuning, BioMedGPT-10B outperforms or is on par with human and significantly larger general-purpose foundation models on the biomedical QA task. It also demonstrates promising performance in the molecule QA and protein QA tasks, which could greatly accelerate the discovery of new drugs and therapeutic targets. In addition, BioMedGPT-LM-7B is the first large generative language model based on Llama2 in the biomedical domain, therefore is commercial friendly. Both BioMedGPT-10B and BioMedGPT-LM-7B are open-sourced to the research community. In addition, we publish the datasets that are meticulously curated for the alignment of multi-modalities, i.e., PubChemQA and UniProtQA. All the models, codes, and datasets are available at \url{https://github.com/PharMolix/OpenBioMed}.

cs.CE↗
arXiv2023

MolFM: A Multimodal Molecular Foundation Model

Molecular knowledge resides within three different modalities of information sources: molecular structures, biomedical documents, and knowledge bases. Effective incorporation of molecular knowledge from these modalities holds paramount significance in facilitating biomedical research. However, existing multimodal molecular foundation models exhibit limitations in capturing intricate connections between molecular structures and texts, and more importantly, none of them attempt to leverage a wealth of molecular expertise derived from knowledge graphs. In this study, we introduce MolFM, a multimodal molecular foundation model designed to facilitate joint representation learning from molecular structures, biomedical texts, and knowledge graphs. We propose cross-modal attention between atoms of molecular structures, neighbors of molecule entities and semantically related texts to facilitate cross-modal comprehension. We provide theoretical analysis that our cross-modal pre-training captures local and global molecular knowledge by minimizing the distance in the feature space between different modalities of the same molecule, as well as molecules sharing similar structures or functions. MolFM achieves state-of-the-art performance on various downstream tasks. On cross-modal retrieval, MolFM outperforms existing models with 12.13% and 5.04% absolute gains under the zero-shot and fine-tuning settings, respectively. Furthermore, qualitative analysis showcases MolFM's implicit ability to provide grounding from molecular substructures and knowledge graphs. Code and models are available on https://github.com/BioFM/OpenBioMed.

q-bio.BM↗
arXiv2023

Large-Scale Cell Representation Learning via Divide-and-Conquer Contrastive Learning

Single-cell RNA sequencing (scRNA-seq) data is a potent tool for comprehending the "language of life" and can provide insights into various downstream biomedical tasks. Large-scale language models (LLMs) are starting to be used for cell representation learning. However, current LLM-based cell representation learning methods depend solely on the BERT architecture, causing an anisotropic embedding space that leads to inefficient semantic representation. Contrastive learning alleviates this problem by distributing the embeddings uniformly. As a larger batch size in contrastive learning results in better representation, the practical application of contrastive learning in cell representation learning is hampered by the high dimensionality of scRNA-seq data and the large parameter volume of LLMs. To address the batch size limitation, we propose a novel divide-and-conquer contrastive learning approach to decouple the batch size from the GPU memory size for cell representation learning. Based on our divide-and-conquer contrastive learning approach, we introduce Single-Cell Language Model CellLM, a large-scale cell representation learning model to handle high-dimensional scRNA-seq data with tens of thousands of genes. CellLM has over 50 million parameters trained with 2 million scRNA-seq data and makes the first attempt to learn cell language models from both normal cells and cancer cells. CellLM achieves new state-of-the-art (SOTA) results in all evaluated downstream tasks: including a 71.8 F_1-score for cell type annotation (a 3.0% absolute improvement over scBERT), an average F_1-score of 88.9 for single-cell drug sensitivity prediction in a few-shot scenario (an 8.3% absolute improvement), and a 93.4 Pearson's correlation for single-omics cell line drug sensitivity prediction (a 6.2% absolute improvement).

cs.CE↗
arXiv2023

V2X-Seq: A Large-Scale Sequential Dataset for Vehicle-Infrastructure Cooperative Perception and Forecasting

Utilizing infrastructure and vehicle-side information to track and forecast the behaviors of surrounding traffic participants can significantly improve decision-making and safety in autonomous driving. However, the lack of real-world sequential datasets limits research in this area. To address this issue, we introduce V2X-Seq, the first large-scale sequential V2X dataset, which includes data frames, trajectories, vector maps, and traffic lights captured from natural scenery. V2X-Seq comprises two parts: the sequential perception dataset, which includes more than 15,000 frames captured from 95 scenarios, and the trajectory forecasting dataset, which contains about 80,000 infrastructure-view scenarios, 80,000 vehicle-view scenarios, and 50,000 cooperative-view scenarios captured from 28 intersections' areas, covering 672 hours of data. Based on V2X-Seq, we introduce three new tasks for vehicle-infrastructure cooperative (VIC) autonomous driving: VIC3D Tracking, Online-VIC Forecasting, and Offline-VIC Forecasting. We also provide benchmarks for the introduced tasks. Find data, code, and more up-to-date information at \href{https://github.com/AIR-THU/DAIR-V2X-Seq}{https://github.com/AIR-THU/DAIR-V2X-Seq}.

cs.CV↗
arXiv2023

Vehicle-Infrastructure Cooperative 3D Object Detection via Feature Flow Prediction

Cooperatively utilizing both ego-vehicle and infrastructure sensor data can significantly enhance autonomous driving perception abilities. However, temporal asynchrony and limited wireless communication in traffic environments can lead to fusion misalignment and impact detection performance. This paper proposes Feature Flow Net (FFNet), a novel cooperative detection framework that uses a feature flow prediction module to address these issues in vehicle-infrastructure cooperative 3D object detection. Rather than transmitting feature maps extracted from still-images, FFNet transmits feature flow, which leverages the temporal coherence of sequential infrastructure frames to predict future features and compensate for asynchrony. Additionally, we introduce a self-supervised approach to enable FFNet to generate feature flow with feature prediction ability. Experimental results demonstrate that our proposed method outperforms existing cooperative detection methods while requiring no more than 1/10 transmission cost of raw data on the DAIR-V2X dataset when temporal asynchrony exceeds 200$ms$. The code is available at \href{https://github.com/haibao-yu/FFNet-VIC3D}{https://github.com/haibao-yu/FFNet-VIC3D}.

cs.CV↗
arXiv2022

DAIR-V2X: A Large-Scale Dataset for Vehicle-Infrastructure Cooperative 3D Object Detection

Autonomous driving faces great safety challenges for a lack of global perspective and the limitation of long-range perception capabilities. It has been widely agreed that vehicle-infrastructure cooperation is required to achieve Level 5 autonomy. However, there is still NO dataset from real scenarios available for computer vision researchers to work on vehicle-infrastructure cooperation-related problems. To accelerate computer vision research and innovation for Vehicle-Infrastructure Cooperative Autonomous Driving (VICAD), we release DAIR-V2X Dataset, which is the first large-scale, multi-modality, multi-view dataset from real scenarios for VICAD. DAIR-V2X comprises 71254 LiDAR frames and 71254 Camera frames, and all frames are captured from real scenes with 3D annotations. The Vehicle-Infrastructure Cooperative 3D Object Detection problem (VIC3D) is introduced, formulating the problem of collaboratively locating and identifying 3D objects using sensory inputs from both vehicle and infrastructure. In addition to solving traditional 3D object detection problems, the solution of VIC3D needs to consider the temporal asynchrony problem between vehicle and infrastructure sensors and the data transmission cost between them. Furthermore, we propose Time Compensation Late Fusion (TCLF), a late fusion framework for the VIC3D task as a benchmark based on DAIR-V2X. Find data, code, and more up-to-date information at https://thudair.baai.ac.cn/index and https://github.com/AIR-THU/DAIR-V2X.

cs.CV↗
arXiv2022

Federated Learning for Personalized Humor Recognition

Computational understanding of humor is an important topic under creative language understanding and modeling. It can play a key role in complex human-AI interactions. The challenge here is that human perception of humorous content is highly subjective. The same joke may receive different funniness ratings from different readers. This makes it highly challenging for humor recognition models to achieve personalization in practical scenarios. Existing approaches are generally designed based on the assumption that users have a consensus on whether a given text is humorous or not. Thus, they cannot handle diverse humor preferences well. In this paper, we propose the FedHumor approach for the recognition of humorous content in a personalized manner through Federated Learning (FL). Extending a pre-trained language model, FedHumor guides the fine-tuning process by considering diverse distributions of humor preferences from individuals. It incorporates a diversity adaptation strategy into the FL paradigm to train a personalized humor recognition model. To the best of our knowledge, FedHumor is the first text-based personalized humor recognition model through federated learning. Extensive experiments demonstrate the advantage of FedHumor in recognizing humorous texts compared to nine state-of-the-art humor recognition approaches with superior capability for handling the diversity in humor labels produced by users with diverse preferences.

cs.CL↗
arXiv2021

Learning Hierarchical Review Graph Representations for Recommendation

The user review data have been demonstrated to be effective in solving different recommendation problems. Previous review-based recommendation methods usually employ sophisticated compositional models, such as Recurrent Neural Networks (RNN) and Convolutional Neural Networks (CNN), to learn semantic representations from the review data for recommendation. However, these methods mainly capture the local dependency between neighbouring words in a word window, and they treat each review equally. Therefore, they may not be effective in capturing the global dependency between words, and tend to be easily biased by noise review information. In this paper, we propose a novel review-based recommendation model, named Review Graph Neural Network (RGNN). Specifically, RGNN builds a specific review graph for each individual user/item, which provides a global view about the user/item properties to help weaken the biases caused by noise review information. A type-aware graph attention mechanism is developed to learn semantic embeddings of words. Moreover, a personalized graph pooling operator is proposed to learn hierarchical representations of the review graph to form the semantic representation for each user/item. We compared RGNN with state-of-the-art review-based recommendation approaches on two real-world datasets. The experimental results indicate that RGNN consistently outperforms baseline methods, in terms of Mean Square Error (MSE).

cs.IR↗
arXiv2020

Pre-trained Language Model Based Active Learning for Sentence Matching

Active learning is able to significantly reduce the annotation cost for data-driven techniques. However, previous active learning approaches for natural language processing mainly depend on the entropy-based uncertainty criterion, and ignore the characteristics of natural language. In this paper, we propose a pre-trained language model based active learning approach for sentence matching. Differing from previous active learning, it can provide linguistic criteria to measure instances and help select more efficient instances for annotation. Experiments demonstrate our approach can achieve greater accuracy with fewer labeled training instances.

cs.CL↗
arXiv2019

Incorporating Interlocutor-Aware Context into Response Generation on Multi-Party Chatbots

Conventional chatbots focus on two-party response generation, which simplifies the real dialogue scene. In this paper, we strive toward a novel task of Response Generation on Multi-Party Chatbot (RGMPC), where the generated responses heavily rely on the interlocutors' roles (e.g., speaker and addressee) and their utterances. Unfortunately, complex interactions among the interlocutors' roles make it challenging to precisely capture conversational contexts and interlocutors' information. Facing this challenge, we present a response generation model which incorporates Interlocutor-aware Contexts into Recurrent Encoder-Decoder frameworks (ICRED) for RGMPC. Specifically, we employ interactive representations to capture dialogue contexts for different interlocutors. Moreover, we leverage an addressee memory to enhance contextual interlocutor information for the target addressee. Finally, we construct a corpus for RGMPC based on an existing open-access dataset. Automatic and manual evaluations demonstrate that the ICRED remarkably outperforms strong baselines.

cs.CL↗
arXiv2019

Generating Questions for Knowledge Bases via Incorporating Diversified Contexts and Answer-Aware Loss

We tackle the task of question generation over knowledge bases. Conventional methods for this task neglect two crucial research issues: 1) the given predicate needs to be expressed; 2) the answer to the generated question needs to be definitive. In this paper, we strive toward the above two issues via incorporating diversified contexts and answer-aware loss. Specifically, we propose a neural encoder-decoder model with multi-level copy mechanisms to generate such questions. Furthermore, the answer aware loss is introduced to make generated questions corresponding to more definitive answers. Experiments demonstrate that our model achieves state-of-the-art performance. Meanwhile, such generated question can express the given predicate and correspond to a definitive answer.

cs.CL↗