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Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Computation and Language · Computer Science 2025-09-26 Peng Zhou , Lai Hou Tim , Zhixiang Cheng , Kun Xie , Chaoyi Li , Wei Liu , Xiangxiang Zeng

Deciphering the function of unseen protein sequences is a fundamental challenge with broad scientific impact, yet most existing methods depend on task-specific adapters or large-scale supervised fine-tuning. We introduce the…

Machine Learning · Computer Science 2025-10-14 Xinhui Chen , Zuchao Li , Mengqi Gao , Yufeng Zhang , Chak Tou Leong , Haoyang Li , Jiaqi Chen

Aligning terminological resources, including ontologies, controlled vocabularies, taxonomies, and value sets is a critical part of data integration in many domains such as healthcare, chemistry, and biomedical research. Entity mapping is…

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…

Computational Engineering, Finance, and Science · Computer Science 2023-08-22 Yizhen Luo , Jiahuan Zhang , Siqi Fan , Kai Yang , Yushuai Wu , Mu Qiao , Zaiqing Nie

This paper introduces diffusion protein language model (DPLM), a versatile protein language model that demonstrates strong generative and predictive capabilities for protein sequences. We first pre-train scalable DPLMs from…

Machine Learning · Computer Science 2024-10-17 Xinyou Wang , Zaixiang Zheng , Fei Ye , Dongyu Xue , Shujian Huang , Quanquan Gu

Multimodal large language models (MLLMs) have shown remarkable performance in vision-language tasks. However, existing MLLMs are primarily trained on generic datasets, limiting their ability to reason on domain-specific visual cues such as…

Computer Vision and Pattern Recognition · Computer Science 2025-07-15 Hatef Otroshi Shahreza , Sébastien Marcel

Identification of protein-protein interactions (PPIs) helps derive cellular mechanistic understanding, particularly in the context of complex conditions such as neurodegenerative disorders, metabolic syndromes, and cancer. Large Language…

Machine Learning · Computer Science 2025-08-18 Sanket Jantre , Tianle Wang , Gilchan Park , Kriti Chopra , Nicholas Jeon , Xiaoning Qian , Nathan M. Urban , Byung-Jun Yoon

Geometric deep learning has recently achieved great success in non-Euclidean domains, and learning on 3D structures of large biomolecules is emerging as a distinct research area. However, its efficacy is largely constrained due to the…

Machine Learning · Computer Science 2023-10-31 Fang Wu , Lirong Wu , Dragomir Radev , Jinbo Xu , Stan Z. Li

Protein design has become a critical method in advancing significant potential for various applications such as drug development and enzyme engineering. However, protein design methods utilizing large language models with solely pretraining…

Artificial Intelligence · Computer Science 2024-12-06 Xiao-Yu Guo , Yi-Fan Li , Yuan Liu , Xiaoyong Pan , Hong-Bin Shen

Unlocking the next generation of biotechnology and therapeutic innovation demands overcoming the inherent complexity and resource-intensity of conventional protein engineering methods. Recent GenAI-powered computational techniques often…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Quantitative Methods · Quantitative Biology 2023-10-19 Zuobai Zhang , Chuanrui Wang , Minghao Xu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

Animal ethology is an crucial aspect of animal research, and animal behavior labeling is the foundation for studying animal behavior. This process typically involves labeling video clips with behavioral semantic tags, a task that is…

Computer Vision and Pattern Recognition · Computer Science 2024-06-17 Yiqi Wu , Xiaodan Hu , Ziming Fu , Siling Zhou , Jiangong Li

The prediction of amyloidogenicity in peptides and proteins remains a focal point of ongoing bioinformatics. The crucial step in this field is to apply advanced computational methodologies. Many recent approaches to predicting…

Machine Learning · Computer Science 2025-08-19 Zohra Yagoub , Hafida Bouziane

Existing Protein Language Models (PLMs) often suffer from limited adaptability to multiple tasks and exhibit poor generalization across diverse biological contexts. In contrast, general-purpose Large Language Models (LLMs) lack the…

Machine Learning · Computer Science 2026-02-23 Yujia Wang , Jihong Guan , Wengen Li , Shuigeng Zhou , Xuhong Wang

Proteins inherently possess a consistent sequence-structure duality. The abundance of protein sequence data, which can be readily represented as discrete tokens, has driven fruitful developments in protein language models (pLMs). A key…

Computational Engineering, Finance, and Science · Computer Science 2026-05-29 Yi Zhou , Haohao Qu , Yunqing Liu , Shanru Lin , Le Song , Wenqi Fan

The rapid advancement of Large Language Models (LLMs) has revolutionized various sectors by automating routine tasks, marking a step toward the realization of Artificial General Intelligence (AGI). However, they still struggle to…

Machine Learning · Computer Science 2024-02-21 Zihao Tang , Zheqi Lv , Shengyu Zhang , Fei Wu , Kun Kuang

Large language models (LLMs) are playing an increasingly important role in science and engineering. For example, their ability to parse and understand human and computer languages makes them powerful interpreters and their use in…

Materials Science · Physics 2023-10-19 Juan C. Verduzco , Ethan Holbrook , Alejandro Strachan

Protein representation learning is critical for numerous biological tasks. Recently, large transformer-based protein language models (pLMs) pretrained on large scale protein sequences have demonstrated significant success in sequence-based…

Machine Learning · Computer Science 2025-08-12 Xuefeng Liu , Songhao Jiang , Chih-chan Tien , Jinbo Xu , Rick Stevens

AI tasks encompass a wide range of domains and fields. While numerous AI models have been designed for specific tasks and applications, they often require considerable human efforts in finding the right model architecture, optimization…

Computation and Language · Computer Science 2023-05-05 Shujian Zhang , Chengyue Gong , Lemeng Wu , Xingchao Liu , Mingyuan Zhou

Molecular property prediction (MPP) is a fundamental and crucial task in drug discovery. However, prior methods are limited by the requirement for a large number of labeled molecules and their restricted ability to generalize for unseen and…

Quantitative Methods · Quantitative Biology 2024-10-21 Yuyan Liu , Sirui Ding , Sheng Zhou , Wenqi Fan , Qiaoyu Tan