arXiv subjects

Kangjie Zheng

Publications and source records attributed to Kangjie Zheng.

6 recordsLinked to original sources

arXiv2026

MUSS: A Multi-scale and Sequence-based Model for Single-cell Gene Regulation

Modeling gene regulation in single cells requires jointly representing DNA sequence, chromatin accessibility, and gene expression across regulatory scales. Sequence-based models capture DNA-level regulatory grammar but often lack cell-level resolution, whereas many single-cell omics models represent genes and peaks as fixed-vocabulary tokens without their underlying sequence. Here, we present MUSS, a sequence-based multi-scale model for single-cell gene regulation that preserves both DNA-level and cell-level resolution. MUSS derives peak- and gene-level representations from DNA using a frozen pre-trained sequence encoder and integrates them through peak-peak self-attention and distance-biased peak-gene interactions. Peak masked language modeling followed by training on paired scATAC-seq and scRNA-seq aligns these representations with cell-specific regulatory states. Across gene expression prediction, enhancer-gene linking, motif-guided regulatory prioritization, and zero-shot cell clustering, MUSS achieves strong performance against sequence-based and single-cell omics baselines. It further predicts expression for genes and peaks unseen during task training. These results support sequence-grounded, multi-scale representations for decoding cell-type-specific regulatory programs. Code, datasets, and model checkpoints are available at https://github.com/Lotfollahi-lab/MUSS_neurips26.

cs.AI↗

arXiv2026

Compactness and Consistency: A Conjoint Framework for Deep Graph Clustering

Graph clustering is a fundamental task in data analysis, aiming at grouping nodes with similar characteristics in the graph into clusters. This problem has been widely explored using graph neural networks (GNNs) due to their ability to leverage node attributes and graph topology for effective cluster assignments. However, representations learned through GNNs typically struggle to capture global relationships between nodes via local message-passing mechanisms. Moreover, the redundancy and noise inherently present in graph data may easily result in node representations lacking compactness and robustness. To address these issues, we propose a conjoint framework CoCo, which captures compactness and consistency in the learned node representations for deep graph clustering. Technically, our CoCo leverages graph convolutional filters to learn robust node representations from both local and global views, and then encodes them into low-rank compact embeddings, thus effectively removing the redundancy and noise as well as uncovering the intrinsic underlying structure. To further enrich the node semantics, we develop a consistency learning strategy based on compact embeddings to facilitate knowledge transfer from the two perspectives. Our experimental results indicate that our CoCo outperforms state-of-the-art counterparts on various datasets.

cs.LG↗

arXiv2025

SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision

SMILES, a crucial textual representation of molecular structures, has garnered significant attention as a foundation for pre-trained language models (LMs). However, most existing pre-trained SMILES LMs focus solely on the single-token level supervision during pre-training, failing to fully leverage the substructural information of molecules. This limitation makes the pre-training task overly simplistic, preventing the models from capturing richer molecular semantic information. Moreover, during pre-training, these SMILES LMs only process corrupted SMILES inputs, never encountering any valid SMILES, which leads to a train-inference mismatch. To address these challenges, we propose SMI-Editor, a novel edit-based pre-trained SMILES LM. SMI-Editor disrupts substructures within a molecule at random and feeds the resulting SMILES back into the model, which then attempts to restore the original SMILES through an editing process. This approach not only introduces fragment-level training signals, but also enables the use of valid SMILES as inputs, allowing the model to learn how to reconstruct complete molecules from these incomplete structures. As a result, the model demonstrates improved scalability and an enhanced ability to capture fragment-level molecular information. Experimental results show that SMI-Editor achieves state-of-the-art performance across multiple downstream molecular tasks, and even outperforming several 3D molecular representation models.

cs.LG↗

arXiv2025

ExLM: Rethinking the Impact of [MASK] Tokens in Masked Language Models

Masked Language Models (MLMs) have achieved remarkable success in many self-supervised representation learning tasks. MLMs are trained by randomly masking portions of the input sequences with [MASK] tokens and learning to reconstruct the original content based on the remaining context. This paper explores the impact of [MASK] tokens on MLMs. Analytical studies show that masking tokens can introduce the corrupted semantics problem, wherein the corrupted context may convey multiple, ambiguous meanings. This problem is also a key factor affecting the performance of MLMs on downstream tasks. Based on these findings, we propose a novel enhanced-context MLM, ExLM. Our approach expands [MASK] tokens in the input context and models the dependencies between these expanded states. This enhancement increases context capacity and enables the model to capture richer semantic information, effectively mitigating the corrupted semantics problem during pre-training. Experimental results demonstrate that ExLM achieves significant performance improvements in both text modeling and SMILES modeling tasks. Further analysis confirms that ExLM enriches semantic representations through context enhancement, and effectively reduces the semantic multimodality commonly observed in MLMs.

cs.CL↗

arXiv2025

A Decoding Algorithm for Length-Control Summarization Based on Directed Acyclic Transformers

Length-control summarization aims to condense long texts into a short one within a certain length limit. Previous approaches often use autoregressive (AR) models and treat the length requirement as a soft constraint, which may not always be satisfied. In this study, we propose a novel length-control decoding algorithm based on the Directed Acyclic Transformer (DAT). Our approach allows for multiple plausible sequence fragments and predicts a \emph{path} to connect them. In addition, we propose a Sequence Maximum a Posteriori (SeqMAP) decoding algorithm that marginalizes different possible paths and finds the most probable summary satisfying the length budget. Our algorithm is based on beam search, which further facilitates a reranker for performance improvement. Experimental results on the Gigaword and DUC2004 datasets demonstrate our state-of-the-art performance for length-control summarization.

cs.CL↗

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↗