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Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely solely on structural features of proteins and ligands,…

Machine Learning · Computer Science 2026-01-23 Han Liu , Keyan Ding , Peilin Chen , Yinwei Wei , Liqiang Nie , Dapeng Wu , Shiqi Wang

Accurate prediction of enzymatic activity from amino acid sequences could drastically accelerate enzyme engineering for applications such as bioremediation and therapeutics development. In recent years, Protein Language Model (PLM)…

Quantitative Methods · Quantitative Biology 2025-05-07 Duncan F. Muir , Parker Grosjean , Margaux M. Pinney , Michael J. Keiser

Representation learning for proteins has primarily focused on the global understanding of protein sequences regardless of their length. However, shorter proteins (known as peptides) take on distinct structures and functions compared to…

Quantitative Methods · Quantitative Biology 2022-11-15 Gil Sadeh , Zichen Wang , Jasleen Grewal , Huzefa Rangwala , Layne Price

Proteins encode diverse functions within complex three-dimensional structures, yet most deep learning representations remain highly entangled, obscuring the biophysical signals that underlie function. Here we introduce ProtDiS, a…

Biomolecules · Quantitative Biology 2026-05-26 Mingqing Wang , Zhiwei Nie , Athanasios V. Vasilakos , Yonghong He , Zhixiang Ren

Bridging the exponentially growing gap between the numbers of unlabeled and labeled protein sequences, several studies adopted semi-supervised learning for protein sequence modeling. In these studies, models were pre-trained with a…

Biomolecules · Quantitative Biology 2021-09-20 Seonwoo Min , Seunghyun Park , Siwon Kim , Hyun-Soo Choi , Byunghan Lee , Sungroh Yoon

Current Large Language Models (LLMs) for understanding proteins primarily treats amino acid sequences as a text modality. Meanwhile, Protein Language Models (PLMs), such as ESM-2, have learned massive sequential evolutionary knowledge from…

Machine Learning · Computer Science 2024-12-17 Nuowei Liu , Changzhi Sun , Tao Ji , Junfeng Tian , Jianxin Tang , Yuanbin Wu , Man Lan

The idea of this project is to study the protein structure and sequence relationship using the hidden markov model and artificial neural network. In this context we have assumed two hidden markov models. In first model we have taken protein…

Machine Learning · Computer Science 2012-06-18 Saurabh Sarkar , Prateek Malhotra , Virender Guman

Protein representation learning is a challenging task that aims to capture the structure and function of proteins from their amino acid sequences. Previous methods largely ignored the fact that not all amino acids are equally important for…

Machine Learning · Computer Science 2024-04-02 Ruijie Quan , Wenguan Wang , Fan Ma , Hehe Fan , Yi Yang

Despite advances in deep learning for education, student knowledge tracing and behavior modeling face persistent challenges: limited personalization, inadequate modeling of diverse learning activities (especially non-assessed materials),…

Artificial Intelligence · Computer Science 2025-05-21 Soroush Hashemifar , Sherry Sahebi

Protein language models (pLMs) have demonstrated success at generating functional proteins across vast sequence spaces but lack the ability to design high-fitness variants on demand. Here, we iteratively guide pLMs toward user-defined…

Biomolecules · Quantitative Biology 2025-12-01 Filippo Stocco , Maria Artigues-Lleixa , Andrea Hunklinger , Talal Widatalla , Marc Guell , Noelia Ferruz

Large language models (LLMs) acquire knowledge across diverse domains such as science, history, and geography encountered during generative pre-training. However, due to their stochasticity, it is difficult to predict what LLMs have…

Computation and Language · Computer Science 2026-01-27 Kartik Sharma , Yiqiao Jin , Rakshit Trivedi , Srijan Kumar

Knowledge-enhanced pre-trained models for language representation have been shown to be more effective in knowledge base construction tasks (i.e.,~relation extraction) than language models such as BERT. These knowledge-enhanced language…

Computation and Language · Computer Science 2022-10-25 Jiacheng Li , Yannis Katsis , Tyler Baldwin , Ho-Cheol Kim , Andrew Bartko , Julian McAuley , Chun-Nan Hsu

Most recently, there has been significant interest in learning contextual representations for various NLP tasks, by leveraging large scale text corpora to train large neural language models with self-supervised learning objectives, such as…

Computation and Language · Computer Science 2020-12-21 Peng Shi , Patrick Ng , Zhiguo Wang , Henghui Zhu , Alexander Hanbo Li , Jun Wang , Cicero Nogueira dos Santos , Bing Xiang

Multimodal approaches that integrate protein structure and sequence have achieved remarkable success in protein-protein interface prediction. However, extending these methods to protein-peptide interactions remains challenging due to the…

Signal Processing · Electrical Eng. & Systems 2025-11-03 Dian Chen , Yunkai Chen , Tong Lin , Sijie Chen , Xiaolin Cheng

Graphs as a type of data structure have recently attracted significant attention. Representation learning of geometric graphs has achieved great success in many fields including molecular, social, and financial networks. It is natural to…

Machine Learning · Computer Science 2021-07-08 Tian Xia , Wei-Shinn Ku

Structured sentiment analysis, which aims to extract the complex semantic structures such as holders, expressions, targets, and polarities, has obtained widespread attention from both industry and academia. Unfortunately, the existing…

Computation and Language · Computer Science 2022-06-01 Qi Zhang , Jie Zhou , Qin Chen , Qingchun Bai , Jun Xiao , Liang He

Large Language Models (LLMs) have revolutionized the field of natural language processing, but they fall short in comprehending biological sequences such as proteins. To address this challenge, we propose InstructProtein, an innovative LLM…

Biomolecules · Quantitative Biology 2023-10-06 Zeyuan Wang , Qiang Zhang , Keyan Ding , Ming Qin , Xiang Zhuang , Xiaotong Li , Huajun Chen

We introduce a novel self-supervised learning framework that automatically learns representations from input computer-aided design (CAD) models for downstream tasks, including part classification, modeling segmentation, and machining…

Graphics · Computer Science 2026-03-18 Yifei Li , Kang Wu , Wenming Wu , Xiao-Ming Fu

KEPLMs are pre-trained models that utilize external knowledge to enhance language understanding. Previous language models facilitated knowledge acquisition by incorporating knowledge-related pre-training tasks learned from relation triples…

Computation and Language · Computer Science 2024-03-19 Junbing Yan , Chengyu Wang , Taolin Zhang , Xiaofeng He , Jun Huang , Longtao Huang , Hui Xue , Wei Zhang

Protein structure-based property prediction has emerged as a promising approach for various biological tasks, such as protein function prediction and sub-cellular location estimation. The existing methods highly rely on experimental protein…

Machine Learning · Computer Science 2023-10-20 Yufei Huang , Siyuan Li , Jin Su , Lirong Wu , Odin Zhang , Haitao Lin , Jingqi Qi , Zihan Liu , Zhangyang Gao , Yuyang Liu , Jiangbin Zheng , Stan. ZQ. Li