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Designing protein-binding proteins with high affinity is critical in biomedical research and biotechnology. Despite recent advancements targeting specific proteins, the ability to create high-affinity binders for arbitrary protein targets…

Machine Learning · Computer Science 2025-11-03 Zhenqiao Song , Tiaoxiao Li , Lei Li , Martin Renqiang Min

The ability to computationally generate novel yet physically foldable protein structures could lead to new biological discoveries and new treatments targeting yet incurable diseases. Despite recent advances in protein structure prediction,…

Biomolecules · Quantitative Biology 2022-11-28 Kevin E. Wu , Kevin K. Yang , Rianne van den Berg , James Y. Zou , Alex X. Lu , Ava P. Amini

Embedding models are a fundamental component of modern AI systems such as semantic search and retrieval-augmented generation. Recent advances in large foundation models have substantially accelerated the development of embedding models,…

Multimedia · Computer Science 2026-02-09 Zihang Wang , Siyue Zhang , Yilun Zhao , Jingyi Yang , Tingyu Song , Anh Tuan Luu , Chen Zhao

Large Language Models (LLMs) have demonstrated remarkable capabilities in code generation. However, the quality of the generated code is heavily dependent on the structure and composition of the prompts used. Crafting high-quality prompts…

Software Engineering · Computer Science 2025-04-08 Jinyang Li , Sangwon Hyun , M. Ali Babar

Masked diffusion language models (dLMs) generate text through bidirectional denoising, yet this capability remains locked for infilling prompts. This limitation is an artifact of the current supervised finetuning (SFT) convention of…

Computation and Language · Computer Science 2026-04-07 Yoshinari Fujinuma , Keisuke Sakaguchi

Masked diffusion models (MDM) are powerful generative models for discrete data that generate samples by progressively unmasking tokens in a sequence. Each token can take one of two states: masked or unmasked. We observe that token sequences…

Machine Learning · Computer Science 2025-10-23 Chen-Hao Chao , Wei-Fang Sun , Hanwen Liang , Chun-Yi Lee , Rahul G. Krishnan

Large Language Models (LLMs) have achieved state-of-the-art performance on a broad range of Natural Language Processing (NLP) tasks, including document processing and code generation. Autoregressive Language Models (ARMs), which generate…

The Design Structure Matrix (DSM) is an established method used in dependency modelling, especially in the design of complex engineering systems. The generation of DSM is traditionally carried out through manual means and can involve…

Artificial Intelligence · Computer Science 2025-09-09 Edwin C. Y. Koh

Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and powerful computational resources, impacting many fields including protein structural modeling. Protein structural modeling, such as predicting…

Biomolecules · Quantitative Biology 2020-07-17 Wenhao Gao , Sai Pooja Mahajan , Jeremias Sulam , Jeffrey J. Gray

Machine learning (ML)-guided directed evolution is a new paradigm for biological design that enables optimization of complex functions. ML methods use data to predict how sequence maps to function without requiring a detailed model of the…

Biomolecules · Quantitative Biology 2019-04-23 Kevin K. Yang , Zachary Wu , Frances H. Arnold

Deep learning approaches have produced substantial breakthroughs in fields such as image classification and natural language processing and are making rapid inroads in the area of protein design. Many generative models of proteins have been…

Machine Learning · Computer Science 2021-09-29 Alexey Strokach , Philip M. Kim

Protein inverse folding, the design of an amino acid sequence based on a target protein structure, is a fundamental problem of computational protein engineering. Existing methods either generate sequences without leveraging external…

Quantitative Methods · Quantitative Biology 2026-03-10 Jin Han , Tianfan Fu , Wu-Jun Li

In this study, we aim to develop a model that comprehends a natural language instruction (e.g., "Go to the living room and get the nearest pillow to the radio art on the wall") and generates a segmentation mask for the target everyday…

Computer Vision and Pattern Recognition · Computer Science 2023-07-18 Yui Iioka , Yu Yoshida , Yuiga Wada , Shumpei Hatanaka , Komei Sugiura

The paradigm of Large Language Models (LLMs) is currently defined by auto-regressive (AR) architectures, which generate text through a sequential ``brick-by-brick'' process. Despite their success, AR models are inherently constrained by a…

Multimodal protein language models (PLMs) integrate sequence and token-based structural information, serving as a powerful foundation for protein modeling, generation, and design. However, the reliance on tokenizing 3D structures into…

Machine Learning · Computer Science 2025-06-13 Cheng-Yen Hsieh , Xinyou Wang , Daiheng Zhang , Dongyu Xue , Fei Ye , Shujian Huang , Zaixiang Zheng , Quanquan Gu

Autoregressive language models (ARMs) have been shown to memorize and occasionally reproduce training data verbatim, raising concerns about privacy and copyright liability. Diffusion language models (DLMs) have recently emerged as a…

Computation and Language · Computer Science 2026-03-04 Xiaoyu Luo , Wenrui Yu , Qiongxiu Li , Johannes Bjerva

Large language models (LLMs) have shown promise in various natural language processing tasks, including their application to proteomics data to classify protein fragments. In this study, we curated a limited mass spectrometry dataset with…

Quantitative Methods · Quantitative Biology 2025-02-28 Taylor A Phillips , Alejandro W. Huskey , Patrick T. Huskey , Seth L. Robia , Peter M. Kekenes-Huskey

Recent large language models (LLMs) have demonstrated strong reasoning capabilities that benefits from online reinforcement learning (RL). These capabilities have primarily been demonstrated within the left-to-right autoregressive (AR)…

Computation and Language · Computer Science 2025-06-04 Siyan Zhao , Devaansh Gupta , Qinqing Zheng , Aditya Grover

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

In recent years, protein-text models have gained significant attention for their potential in protein generation and understanding. Current approaches focus on integrating protein-related knowledge into large language models through…

Computation and Language · Computer Science 2025-11-11 Juntong Wu , Zijing Liu , He Cao , Hao Li , Bin Feng , Zishan Shu , Ke Yu , Li Yuan , Yu Li