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Large language models (LLMs) have been widely employed across various application domains, yet their black-box nature poses significant challenges to understanding how these models process input data internally to make predictions. In this…

Machine Learning · Computer Science 2025-09-03 Hangfeng He , Weijie J. Su

Designing novel functional proteins crucially depends on accurately modeling their fitness landscape. Given the limited availability of functional annotations from wet-lab experiments, previous methods have primarily relied on…

Machine Learning · Computer Science 2024-12-03 Zuobai Zhang , Pascal Notin , Yining Huang , Aurélie Lozano , Vijil Chenthamarakshan , Debora Marks , Payel Das , Jian Tang

Generative modeling has become a central paradigm in protein research, extending machine learning beyond structure prediction toward sequence design, backbone generation, inverse folding, and biomolecular interaction modeling. However, the…

Machine Learning · Computer Science 2026-03-30 Senura Hansaja Wanasekara , Minh-Duong Nguyen , Xiaochen Liu , Nguyen H. Tran , Ken-Tye Yong

Studying the function of proteins is important for understanding the molecular mechanisms of life. The number of publicly available protein structures has increasingly become extremely large. Still, the determination of the function of a…

Machine Learning · Computer Science 2018-03-02 Wajdi Dhifli , Abdoulaye Baniré Diallo

Unsupervised text representation learning (TRL) is a fundamental task in natural language processing, which is beneficial for improving search and recommendations with the web's unlabeled texts. A recent empirical study finds that the…

Computation and Language · Computer Science 2025-10-14 Ruize An , Richong Zhang , Zhijie Nie , Zhanyu Wu , Yanzhao Zhang , Dingkun Long

Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as disease detection and drug discovery. Traditional protein…

Machine Learning · Computer Science 2021-12-08 Yijia Xiao , Jiezhong Qiu , Ziang Li , Chang-Yu Hsieh , Jie Tang

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

While next-token prediction (NTP) has been the standard objective for training language models, it often struggles to capture global structure in reasoning tasks. Multi-token prediction (MTP) has recently emerged as a promising alternative,…

Machine Learning · Computer Science 2026-04-15 Jianhao Huang , Zhanpeng Zhou , Renqiu Xia , Baharan Mirzasoleiman , Weijie Su , Wei Huang

Protein engineering is an emerging field in biotechnology that has the potential to revolutionize various areas, such as antibody design, drug discovery, food security, ecology, and more. However, the mutational space involved is too vast…

Biomolecules · Quantitative Biology 2023-07-28 Yuchi Qiu , Guo-Wei Wei

Generative models are often trained with a next-token prediction objective, yet many downstream applications require the ability to estimate or control sequence-level properties. Next-token prediction can lead to overfitting of local…

Artificial Intelligence · Computer Science 2026-05-15 Erica Stutz , Giacomo Marino , Daniella Meeker , Qiao Liu , Andrew J. Loza

Unified models aim to support both understanding and generation by encoding images into discrete tokens and processing them alongside text within a single autoregressive framework. This unified design offers architectural simplicity and…

Computer Vision and Pattern Recognition · Computer Science 2026-03-13 Ziyao Wang , Chen Chen , Jingtao Li , Weiming Zhuang , Jiabo Huang , Ang Li , Lingjuan Lyu

Modeling genomic sequences faces two unsolved challenges: the information density varies widely across different regions, while there is no clearly defined minimum vocabulary unit. Relying on either four primitive bases or independently…

Genomics · Quantitative Biology 2025-11-20 Siyuan Li , Kai Yu , Anna Wang , Zicheng Liu , Chang Yu , Jingbo Zhou , Qirong Yang , Yucheng Guo , Xiaoming Zhang , Stan Z. Li

While next-token prediction is considered a promising path towards artificial general intelligence, it has struggled to excel in multimodal tasks, which are still dominated by diffusion models (e.g., Stable Diffusion) and compositional…

The 21st century is presenting humankind with unprecedented environmental and medical challenges. The ability to design novel proteins tailored for specific purposes could transform our ability to respond timely to these issues. Recent…

Biomolecules · Quantitative Biology 2022-08-24 Noelia Ferruz , Birte Höcker

Protein language models often take into consideration the alignment between a protein sequence and its textual description. However, they do not take structural information into consideration. Traditional methods treat sequence and…

Machine Learning · Computer Science 2026-03-10 Aditya Ranganath , Hasin Us Sami , Kowshik Thopalli , Bhavya Kailkhura , Wesam Sakla

Autoregressive decoding in large language models (LLMs) requires $\mathcal{O}(n)$ sequential steps for $n$ tokens, fundamentally limiting inference throughput. Recent diffusion-based LLMs (dLLMs) enable parallel token generation through…

Computation and Language · Computer Science 2025-10-06 Wenrui Bao , Zhiben Chen , Dan Xu , Yuzhang Shang

We report a flexible language-model based deep learning strategy, applied here to solve complex forward and inverse problems in protein modeling, based on an attention neural network that integrates transformer and graph convolutional…

Biomolecules · Quantitative Biology 2023-10-20 Markus J. Buehler

To utilize visual information, Multimodal Large Language Model (MLLM) relies on the perception process of its vision encoder. The completeness and accuracy of visual perception significantly influence the precision of spatial reasoning,…

Computer Vision and Pattern Recognition · Computer Science 2025-02-25 Runpeng Yu , Xinyin Ma , Xinchao Wang

Self-supervised pre-training paradigms have been extensively explored in the field of skeleton-based action recognition. In particular, methods based on masked prediction have pushed the performance of pre-training to a new height. However,…

Computer Vision and Pattern Recognition · Computer Science 2024-01-03 Ruizhuo Xu , Linzhi Huang , Mei Wang , Jiani Hu , Weihong Deng

Retrieving homologous protein sequences is essential for a broad range of protein modeling tasks such as fitness prediction, protein design, structure modeling, and protein-protein interactions. Traditional workflows have relied on a…

Quantitative Methods · Quantitative Biology 2025-06-11 Ruben Weitzman , Peter Mørch Groth , Lood Van Niekerk , Aoi Otani , Yarin Gal , Debora Marks , Pascal Notin
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