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Large language models have made remarkable progress in the field of molecular science, particularly in understanding and generating functional small molecules. This success is largely attributed to the effectiveness of molecular…

Biomolecules · Quantitative Biology 2025-03-14 Zicheng Ma , Chuanliu Fan , Zhicong Wang , Zhenyu Chen , Xiaohan Lin , Yanheng Li , Shihao Feng , Jun Zhang , Ziqiang Cao , Yi Qin Gao

The diverse nature of protein prediction tasks has traditionally necessitated specialized models, hindering the development of broadly applicable and computationally efficient Protein Language Models (PLMs). In this work, we introduce…

Modern language models are trained almost exclusively on token sequences produced by a fixed tokenizer, an external lossless compressor often over UTF-8 byte sequences, thereby coupling the model to that compressor. This work introduces…

Computation and Language · Computer Science 2026-05-15 Lin Zheng , Xinyu Li , Qian Liu , Xiachong Feng , Lingpeng Kong

The design of protein sequences with desired functionalities is a fundamental task in protein engineering. Deep generative methods, such as autoregressive models and diffusion models, have greatly accelerated the discovery of novel protein…

Machine Learning · Computer Science 2025-04-16 Zitai Kong , Yiheng Zhu , Yinlong Xu , Hanjing Zhou , Mingzhe Yin , Jialu Wu , Hongxia Xu , Chang-Yu Hsieh , Tingjun Hou , Jian Wu

Large language models (LLMs) demonstrate exceptional capabilities in various scenarios. However, they suffer from much redundant information and are sensitive to the position of key information in long context scenarios. To address these…

Computation and Language · Computer Science 2025-02-11 Jiwei Tang , Jin Xu , Tingwei Lu , Zhicheng Zhang , Yiming Zhao , Lin Hai , Hai-Tao Zheng

Large pretrained language models have transformed natural language processing, and their adaptation to protein sequences -- viewed as strings of amino acid characters -- has advanced protein analysis. However, the distinct properties of…

Other Quantitative Biology · Quantitative Biology 2025-10-14 Sheikh Azizul Hakim , Kowshic Roy , M Saifur Rahman

Motivation: Proteins are of great significance in living organisms. However, understanding their functions encounters numerous challenges, such as insufficient integration of multimodal information, a large number of training parameters,…

Machine Learning · Computer Science 2025-05-23 Zhicong Wang , Zicheng Ma , Ziqiang Cao , Changlong Zhou , Jun Zhang , Yiqin Gao

Current protein language models (PLMs) learn protein representations mainly based on their sequences, thereby well capturing co-evolutionary information, but they are unable to explicitly acquire protein functions, which is the end goal of…

Biomolecules · Quantitative Biology 2023-07-06 Minghao Xu , Xinyu Yuan , Santiago Miret , Jian Tang

Text representation plays a critical role in tasks like clustering, retrieval, and other downstream applications. With the emergence of large language models (LLMs), there is increasing interest in harnessing their capabilities for this…

Computation and Language · Computer Science 2025-12-25 Yeqin Zhang , Yizheng Zhao , Chen Hu , Binxing Jiao , Daxin Jiang , Ruihang Miao , Cam-Tu Nguyen

Large language models (LLMs) have triggered a new stream of research focusing on compressing the context length to reduce the computational cost while ensuring the retention of helpful information for LLMs to answer the given question.…

Computation and Language · Computer Science 2024-12-20 Barys Liskavets , Maxim Ushakov , Shuvendu Roy , Mark Klibanov , Ali Etemad , Shane Luke

Large Language Models (LLMs) have been shown to be able to learn different tasks without explicit finetuning when given many input-output examples / demonstrations through In-Context Learning (ICL). Increasing the number of examples, called…

We propose ProtLLM, a versatile cross-modal large language model (LLM) for both protein-centric and protein-language tasks. ProtLLM features a unique dynamic protein mounting mechanism, enabling it to handle complex inputs where the natural…

Biomolecules · Quantitative Biology 2024-03-14 Le Zhuo , Zewen Chi , Minghao Xu , Heyan Huang , Heqi Zheng , Conghui He , Xian-Ling Mao , Wentao Zhang

Predicting protein function from sequence is a central challenge in computational biology. While existing methods rely heavily on structured ontologies or similarity-based techniques, they often lack the flexibility to express…

Computational Engineering, Finance, and Science · Computer Science 2025-10-27 Xiao Fei , Michail Chatzianastasis , Sarah Almeida Carneiro , Hadi Abdine , Lawrence P. Petalidis , Michalis Vazirgiannis

Proteins perform their biological functions through three-dimensional structures encoded by amino acid sequences, and ligand-binding protein co-design requires models that generate sequence-structure compatible proteins under explicit…

Biomolecules · Quantitative Biology 2026-05-28 Chen Wei , Fanding Xu , Minghao Sun , Zhiyuan Liu , Lin Wang , Tianrui Jia , Yihang Zhou , Yang Zhang

We explore optimally training protein language models, an area of significant interest in biological research where guidance on best practices is limited. Most models are trained with extensive compute resources until performance gains…

Machine Learning · Computer Science 2024-11-05 Xingyi Cheng , Bo Chen , Pan Li , Jing Gong , Jie Tang , Le Song

Language Models (LMs) excel in understanding textual descriptions of proteins, as evident in biomedical question-answering tasks. However, their capability falters with raw protein data, such as amino acid sequences, due to a deficit in…

Quantitative Methods · Quantitative Biology 2024-05-22 Zhiyuan Liu , An Zhang , Hao Fei , Enzhi Zhang , Xiang Wang , Kenji Kawaguchi , Tat-Seng Chua

Providing extensive context via prompting is vital for leveraging the capabilities of Large Language Models (LLMs). However, lengthy contexts significantly increase inference latency, as the computational cost of self-attention grows…

Artificial Intelligence · Computer Science 2026-02-17 Guojie Liu , Yiqi Wang , Yanfeng Yang , Wenqi Fan , Songlei Jian , Jianfeng Zhang , Jie Yu

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

Despite the recent success of Large Language Models (LLMs), it remains challenging to feed LLMs with long prompts due to the fixed size of LLM inputs. As a remedy, prompt compression becomes a promising solution by removing redundant tokens…

Computation and Language · Computer Science 2025-01-06 Ziyang Yu , Yuyu Liu

Large Language Models (LLMs) face significant computational challenges when processing long contexts due to the quadratic complexity of self-attention. While soft context compression methods, which map input text to smaller latent…

Computation and Language · Computer Science 2025-09-24 Gabriele Berton , Jayakrishnan Unnikrishnan , Son Tran , Mubarak Shah
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