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The capability of accurate prediction of protein functions and properties is essential in the biotechnology industry, e.g. drug development and artificial protein synthesis, etc. The main challenges of protein function prediction are the…

Quantitative Methods · Quantitative Biology 2021-12-02 Wei-Cheng Tseng , Po-Han Chi , Jia-Hua Wu , Min Sun

Protein research is crucial in various fundamental disciplines, but understanding their intricate structure-function relationships remains challenging. Recent Large Language Models (LLMs) have made significant strides in comprehending…

Computational Engineering, Finance, and Science · Computer Science 2025-01-24 Chao Wang , Hehe Fan , Ruijie Quan , Yi Yang

Learning meaningful protein representation is important for a variety of biological downstream tasks such as structure-based drug design. Having witnessed the success of protein sequence pretraining, pretraining for structural data which is…

Machine Learning · Computer Science 2023-02-23 Yufei Huang , Lirong Wu , Haitao Lin , Jiangbin Zheng , Ge Wang , Stan Z. Li

We propose a method to teach multiple large language models (LLM) to collaborate by interleaving their generations at the token level. We model the decision of which LLM generates the next token as a latent variable. By optimizing the…

Computation and Language · Computer Science 2024-08-28 Shannon Zejiang Shen , Hunter Lang , Bailin Wang , Yoon Kim , David Sontag

For protein sequence datasets, unlabeled data has greatly outpaced labeled data due to the high cost of wet-lab characterization. Recent deep-learning approaches to protein prediction have shown that pre-training on unlabeled data can yield…

Machine Learning · Computer Science 2020-12-02 Pascal Sturmfels , Jesse Vig , Ali Madani , Nazneen Fatema Rajani

Causal decoder-only transformer models used for generative language modelling, such as Generative Pre-trained Transformers (GPT), are trained to predict the next token in a sequence based only on its previous tokens. Despite this simple…

Computation and Language · Computer Science 2024-10-25 Nicholas Walker

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

Computation and Language · Computer Science 2021-11-01 Liang He , Shizhuo Zhang , Lijun Wu , Huanhuan Xia , Fusong Ju , He Zhang , Siyuan Liu , Yingce Xia , Jianwei Zhu , Pan Deng , Bin Shao , Tao Qin , Tie-Yan Liu

Modern large language models use a fixed tokenizer to effectively compress text drawn from a source domain. However, applying the same tokenizer to a new target domain often leads to inferior compression, more costly inference, and reduced…

Computation and Language · Computer Science 2024-11-07 Zhili Feng , Tanya Marwah , Nicolo Fusi , David Alvarez-Melis , Lester Mackey

Autoregressive language models are constrained by their inherently sequential nature, generating one token at a time. This paradigm limits inference speed and parallelism, especially during later stages of generation when the direction and…

Computation and Language · Computer Science 2025-07-17 Mohammad Samragh , Arnav Kundu , David Harrison , Kumari Nishu , Devang Naik , Minsik Cho , Mehrdad Farajtabar

While Large Language Models (LLMs) have shown exceptional generalization capabilities, their ability to process graph data, such as molecular structures, remains limited. To bridge this gap, this paper proposes Graph2Token, an efficient…

Machine Learning · Computer Science 2025-03-11 Runze Wang , Mingqi Yang , Yanming Shen

Revealing the functional sites of biological sequences, such as evolutionary conserved, structurally interacting or co-evolving protein sites, is a fundamental, and yet challenging task. Different frameworks and models were developed to…

Quantitative Methods · Quantitative Biology 2019-06-07 Justas Dauparas , Haobo Wang , Avi Swartz , Peter Koo , Mor Nitzan , Sergey Ovchinnikov

Language models (LMs) are pre-trained on raw text datasets to generate text sequences token-by-token. While this approach facilitates the learning of world knowledge and reasoning, it does not explicitly optimize for linguistic competence.…

Computation and Language · Computer Science 2026-04-17 Atsuki Yamaguchi , Maggie Mi , Nikolaos Aletras

We introduce UniToken, an auto-regressive generation model that encodes visual inputs through a combination of discrete and continuous representations, enabling seamless integration of unified visual understanding and image generation…

Computer Vision and Pattern Recognition · Computer Science 2025-04-08 Yang Jiao , Haibo Qiu , Zequn Jie , Shaoxiang Chen , Jingjing Chen , Lin Ma , Yu-Gang Jiang

Prompt learning has achieved great success in efficiently exploiting large-scale pre-trained models in natural language processing (NLP). It reformulates the downstream tasks as the generative pre-training ones to achieve consistency, thus…

Computer Vision and Pattern Recognition · Computer Science 2023-12-18 Ning Liao , Bowen Shi , Xiaopeng Zhang , Min Cao , Junchi Yan , Qi Tian

In this paper we address the problem of protein classification starting from a multi-view 2D representation of proteins. From each 3D protein structure, a large set of 2D projections is generated using the protein visualization software…

Computer Vision and Pattern Recognition · Computer Science 2019-10-30 Loris Nanni , Alessandra Lumini , Federica Pasquali , Sheryl Brahnam

Recent advances in Artificial Intelligence have enabled multi-modal systems to model and translate diverse information spaces. Extending beyond text and vision, we introduce OneProt, a multi-modal AI for proteins that integrates structural,…

Large language models (LLMs) have achieved notable progress. Despite their success, next-token prediction (NTP), the dominant method for LLM training and inference, is constrained in both contextual coverage and inference efficiency due to…

Computation and Language · Computer Science 2025-09-23 Xiaohao Liu , Xiaobo Xia , Weixiang Zhao , Manyi Zhang , Xianzhi Yu , Xiu Su , Shuo Yang , See-Kiong Ng , Tat-Seng Chua

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

Biomolecules · Quantitative Biology 2021-09-29 Leonardo V. Castorina , Rokas Petrenas , Kartic Subr , Christopher W. Wood

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…

Machine Learning · Computer Science 2024-12-19 Shivasankaran Vanaja Pandi , Bharath Ramsundar

Many applications of large language models (LLMs) require long-context understanding, but models continue to struggle with such tasks. We hypothesize that conventional next-token prediction training could contribute to this, because each…

Computation and Language · Computer Science 2025-03-13 Falko Helm , Nico Daheim , Iryna Gurevych