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Accurate prediction of protein-protein binding affinity is vital for understanding molecular interactions and designing therapeutics. We adapt Boltz-2, a state-of-the-art structure-based protein-ligand affinity predictor, for…

Machine Learning · Computer Science 2025-12-09 James King , Lewis Cornwall , Andrei Cristian Nica , James Day , Aaron Sim , Neil Dalchau , Lilly Wollman , Joshua Meyers

Proteins play a vital role in biological processes and are indispensable for living organisms. Accurate representation of proteins is crucial, especially in drug development. Recently, there has been a notable increase in interest in…

Biomolecules · Quantitative Biology 2026-05-28 Dan Kalifa , Uriel Singer , Kira Radinsky

Language models are increasingly used for social robot navigation, yet existing benchmarks largely overlook principled prompt design for socially compliant behavior. This limitation is particularly relevant in practice, as many systems rely…

Robotics · Computer Science 2026-01-22 Ling Xiao , Toshihiko Yamasaki

Small language models (SLMs) have attracted considerable attention from both academia and industry due to their broad range of applications in edge devices. To obtain SLMs with strong performance, conventional approaches either pre-train…

Machine Learning · Computer Science 2025-11-17 Rui Pan , Shivanshu Shekhar , Boyao Wang , Shizhe Diao , Jipeng Zhang , Xingyuan Pan , Renjie Pi , Tong Zhang

In this study, we expand upon the FLIP benchmark-designed for evaluating protein fitness prediction models in small, specialized prediction tasks-by assessing the performance of state-of-the-art large protein language models, including…

Machine Learning · Computer Science 2025-01-31 Manuel F. Mollon , Joaquin Gonzalez-Rodriguez , Alicia Lozano-Diez , Daniel Ramos , Doroteo T. Toledano

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

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

Instruction fine-tuning has recently emerged as a promising approach for improving the zero-shot capabilities of Large Language Models (LLMs) on new tasks. This technique has shown particular strength in improving the performance of…

Computation and Language · Computer Science 2023-07-13 Jiuding Sun , Chantal Shaib , Byron C. Wallace

Prompt engineering is a technique that involves augmenting a large pre-trained model with task-specific hints, known as prompts, to adapt the model to new tasks. Prompts can be created manually as natural language instructions or generated…

Computer Vision and Pattern Recognition · Computer Science 2023-07-25 Jindong Gu , Zhen Han , Shuo Chen , Ahmad Beirami , Bailan He , Gengyuan Zhang , Ruotong Liao , Yao Qin , Volker Tresp , Philip Torr

Protein Language Models (PLMs) such as ESM2 have been shown to be capable of zero-shot prediction of critical scalar properties of proteins (fitness). In this work, we show that injecting a dropout layer at inference time between a PLM's…

Machine Learning · Computer Science 2025-06-19 Aditya Ravuri , Neil D. Lawrence

The Instruction Following (IF) ability measures how well Multi-modal Large Language Models (MLLMs) understand exactly what users are telling them and whether they are doing it right. Existing multimodal instruction following training data…

Computer Vision and Pattern Recognition · Computer Science 2025-04-29 Shengyuan Ding , Shenxi Wu , Xiangyu Zhao , Yuhang Zang , Haodong Duan , Xiaoyi Dong , Pan Zhang , Yuhang Cao , Dahua Lin , Jiaqi Wang

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates…

Machine Learning · Computer Science 2024-10-18 Xinyou Wang , Zaixiang Zheng , Fei Ye , Dongyu Xue , Shujian Huang , Quanquan Gu

Motivation: The clinical efficacy of antibody therapeutics critically depends on high-affinity target engagement, yet laboratory affinity-maturation campaigns are slow and costly. In computational settings, most protein language models…

Computational Engineering, Finance, and Science · Computer Science 2025-12-22 Xinyan Zhao , Yi-Ching Tang , Rivaaj Monsia , Victor J. Cantu , Ashwin Kumar Ramesh , Xiaozhong Liu , Zhiqiang An , Xiaoqian Jiang , Yejin Kim

Recently developed deep learning techniques have significantly improved the accuracy of various speech and image recognition systems. In this paper we adapt some of these techniques for protein secondary structure prediction. We first train…

Machine Learning · Computer Science 2016-11-07 Akosua Busia , Jasmine Collins , Navdeep Jaitly

Protein design is the inverse approach of the three-dimensional (3D) structure prediction for elucidating the relationship between the 3D structures and amino acid sequences. In general, the computation of the protein design involves a…

Biological Physics · Physics 2021-07-14 Tomoei Takahashi , George Chikenji , Kei Tokita

Large language models (LLMs) with instruction fine-tuning demonstrate superior generative capabilities. However, these models are resource-intensive. To alleviate this issue, we explore distilling knowledge from instruction-tuned LLMs into…

Computation and Language · Computer Science 2024-01-30 Minghao Wu , Abdul Waheed , Chiyu Zhang , Muhammad Abdul-Mageed , Alham Fikri Aji

Protein-ligand structure prediction is an essential task in drug discovery, predicting the binding interactions between small molecules (ligands) and target proteins (receptors). Recent advances have incorporated deep learning techniques to…

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

Recent advances in large language and vision-language models have enabled zero-shot inference, allowing models to solve new tasks without task-specific training. Various adaptation techniques such as prompt engineering, In-Context Learning…

Machine Learning · Computer Science 2025-04-04 Artyom Gadetsky , Andrei Atanov , Yulun Jiang , Zhitong Gao , Ghazal Hosseini Mighan , Amir Zamir , Maria Brbic

Protein activity is a significant characteristic for recombinant proteins which can be used as biocatalysts. High activity of proteins reduces the cost of biocatalysts. A model that can predict protein activity from amino acid sequence is…

Quantitative Methods · Quantitative Biology 2018-07-23 X. Han , X. Wang , K. Zhou