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This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential…

Machine Learning · Computer Science 2023-02-10 Zaixiang Zheng , Yifan Deng , Dongyu Xue , Yi Zhou , Fei YE , Quanquan Gu

Understanding protein conformational dynamics is essential for elucidating biological function but remains challenging due to the wide range of timescales and the complexity of collective motions. Enhanced sampling methods overcome…

Statistical Mechanics · Physics 2026-05-11 Souvik Mondal , Michael A. Sauer , Matthias Heyden

Pixel-wise annotations are notoriously labourious and costly to obtain in the medical domain. To mitigate this burden, weakly supervised approaches based on bounding box annotations-much easier to acquire-offer a practical alternative.…

Computer Vision and Pattern Recognition · Computer Science 2025-07-04 Mélanie Gaillochet , Mehrdad Noori , Sahar Dastani , Christian Desrosiers , Hervé Lombaert

Machine learning models for functional materials design require precise and informative representations of material systems. Common representations encode atomic composition and bonding but often do not include local coordination…

Materials Science · Physics 2026-03-17 Anoj Aryal , Weiyi Gong , Huta Banjade , Qimin Yan

In recent years, multimodal large language models (MLLMs) have made significant strides by training on vast high-quality image-text datasets, enabling them to generally understand images well. However, the inherent difficulty in explicitly…

Computer Vision and Pattern Recognition · Computer Science 2024-07-08 Yuanze Lin , Yunsheng Li , Dongdong Chen , Weijian Xu , Ronald Clark , Philip Torr , Lu Yuan

We propose Context-Adaptive Multi-Prompt Embedding, a novel approach to enrich semantic representations in vision-language contrastive learning. Unlike standard CLIP-style models that rely on a single text embedding, our method introduces…

Machine Learning · Computer Science 2025-08-07 Dahun Kim , Anelia Angelova

We introduce Concept Bottleneck Protein Language Models (CB-pLM), a generative masked language model with a layer where each neuron corresponds to an interpretable concept. Our architecture offers three key benefits: i) Control: We can…

Protein language models (PLMs) have enabled advances in structure prediction and de novo protein design, yet they frequently collapse into pathological repetition during generation. Unlike in text, where repetition merely reduces…

Biomolecules · Quantitative Biology 2026-02-03 Jiahao Zhang , Zeqing Zhang , Di Wang , Lijie Hu

Existing open-vocabulary object detection (OVD) develops methods for testing unseen categories by aligning object region embeddings with corresponding VLM features. A recent study leverages the idea that VLMs implicitly learn compositional…

Computer Vision and Pattern Recognition · Computer Science 2024-12-25 Hojun Choi , Junsuk Choe , Hyunjung Shim

Improving the generalization ability of Vision-Language Pre-trained Models (VLMs) under test-time data distribution shifts remains a critical challenge. The existing Test-Time Adaptation (TTA) methods fall short in fully leveraging the…

Computer Vision and Pattern Recognition · Computer Science 2025-06-05 Jiaming Yi , Ruirui Pan , Jishen Yang , Xiulong Yang

Artificial neural networks show promising performance in detecting correlations within data that are associated with specific outcomes. However, the black-box nature of such models can hinder the knowledge advancement in research fields by…

Machine Learning · Computer Science 2023-10-09 Jonas C. Ditz , Bernhard Reuter , Nico Pfeifer

Predicting ATP-Protein Binding sites in genes is of great significance in the field of Biology and Medicine. The majority of research in this field has been conducted through time- and resource-intensive 'wet experiments' in laboratories.…

Biomolecules · Quantitative Biology 2024-02-06 Shreyas V , Swati Agarwal

Modern Protein Language Models (PLMs) apply transformer-based model architectures from natural language processing to biological sequences, predicting a variety of protein functions and properties. However, protein language has key…

Machine Learning · Computer Science 2026-02-25 Anna Hart , Chi Han , Jeonghwan Kim , Huimin Zhao , Heng Ji

Finetuning a pretrained vision model (PVM) is a common technique for learning downstream vision tasks. However, the conventional finetuning process with randomly sampled data points results in diminished training efficiency. To address this…

Computer Vision and Pattern Recognition · Computer Science 2024-04-16 Rongyu Zhang , Zefan Cai , Huanrui Yang , Zidong Liu , Denis Gudovskiy , Tomoyuki Okuno , Yohei Nakata , Kurt Keutzer , Baobao Chang , Yuan Du , Li Du , Shanghang Zhang

Vision-language models (VLMs) offer flexible object detection through natural language prompts but suffer from performance variability depending on prompt phrasing. In this paper, we introduce a method for automated prompt refinement using…

Computer Vision and Pattern Recognition · Computer Science 2025-05-15 Lucas Choi , Ross Greer

Pre-trained LLMs have demonstrated substantial capabilities across a range of conventional natural language processing (NLP) tasks, such as summarization and entity recognition. In this paper, we explore the application of LLMs in the…

Quantitative Methods · Quantitative Biology 2024-08-14 Kamyar Zeinalipour , Neda Jamshidi , Monica Bianchini , Marco Maggini , Marco Gori

Multi-label image recognition is a fundamental task in computer vision. Recently, vision-language models have made notable advancements in this area. However, previous methods often failed to effectively leverage the rich knowledge within…

Computer Vision and Pattern Recognition · Computer Science 2024-02-01 Hao Tan , Zichang Tan , Jun Li , Jun Wan , Zhen Lei

Embedding words in vector space is a fundamental first step in state-of-the-art natural language processing (NLP). Typical NLP solutions employ pre-defined vector representations to improve generalization by co-locating similar words in…

Computation and Language · Computer Science 2023-01-03 Bimal Bhattarai , Ole-Christoffer Granmo , Lei Jiao , Rohan Yadav , Jivitesh Sharma

Designing proteins de novo with tailored structural, physicochemical, and functional properties remains a grand challenge in biotechnology, medicine, and materials science, due to the vastness of sequence space and the complex coupling…

Artificial Intelligence · Computer Science 2025-12-01 Fiona Y. Wang , Di Sheng Lee , David L. Kaplan , Markus J. Buehler

Protein design is a fundamental challenge in biotechnology, aiming to design novel sequences with specific functions within the vast space of possible proteins. Recent advances in deep generative models have enabled function-based protein…

Machine Learning · Computer Science 2025-10-15 Nuowei Liu , Jiahao Kuang , Yanting Liu , Tao Ji , Changzhi Sun , Man Lan , Yuanbin Wu