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T cell receptor (TCR) recognition of peptide-MHC (pMHC) complexes is a central component of adaptive immunity, with implications for vaccine design, cancer immunotherapy, and autoimmune disease. While recent advances in machine learning…

Quantitative Methods · Quantitative Biology 2026-03-09 Jiarui Li , Zixiang Yin , Zhengming Ding , Samuel J. Landry , Ramgopal R. Mettu

Recent advances in Large Reasoning Models (LRMs) trained with Long Chain-of-Thought (Long CoT) reasoning have demonstrated remarkable cross-domain generalization capabilities. However, the underlying mechanisms supporting such transfer…

Computation and Language · Computer Science 2025-06-19 Feng He , Zijun Chen , Xinnian Liang , Tingting Ma , Yunqi Qiu , Shuangzhi Wu , Junchi Yan

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

Protein analysis tasks arising in healthcare settings often require accurate reasoning under protein sequence constraints, involving tasks such as functional interpretation of disease-related variants, protein-level analysis for clinical…

Artificial Intelligence · Computer Science 2026-03-03 Congying Liu , Taihao Li , Ming Huang , Xingyuan Wei , Peipei Liu , Yiqing Shen , Yanxu Mao , Tiehan Cui

We consider the protein sequence engineering problem, which aims to find protein sequences with high fitness levels, starting from a given wild-type sequence. Directed evolution has been a dominating paradigm in this field which has an…

Machine Learning · Computer Science 2025-01-20 Yinkai Wang , Jiaxing He , Yuanqi Du , Xiaohui Chen , Jianan Canal Li , Li-Ping Liu , Xiaolin Xu , Soha Hassoun

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Quantitative Methods · Quantitative Biology 2023-06-09 Francesco Ceccarelli , Lorenzo Giusti , Sean B. Holden , Pietro Liò

This paper reveals that large language models (LLMs), despite being trained solely on textual data, are surprisingly strong encoders for purely visual tasks in the absence of language. Even more intriguingly, this can be achieved by a…

Computer Vision and Pattern Recognition · Computer Science 2024-05-07 Ziqi Pang , Ziyang Xie , Yunze Man , Yu-Xiong Wang

The dominance of large decoder-only language models has overshadowed encoder-decoder architectures, despite their fundamental efficiency advantages in sequence processing. For small language models (SLMs) - those with 1 billion parameters…

Computation and Language · Computer Science 2025-01-31 Mohamed Elfeki , Rui Liu , Chad Voegele

With the exponential increase of the protein sequence databases over time, multiple-sequence alignment (MSA) methods, like PSI-BLAST, perform exhaustive and time-consuming database search to retrieve evolutionary information. The resulting…

Quantitative Methods · Quantitative Biology 2023-08-21 Issar Arab

Large language models (LLMs) based on decoder-only transformers have demonstrated superior text understanding capabilities compared to CLIP and T5-series models. However, the paradigm for utilizing current advanced LLMs in text-to-image…

Computer Vision and Pattern Recognition · Computer Science 2024-12-06 Bingqi Ma , Zhuofan Zong , Guanglu Song , Hongsheng Li , Yu Liu

Large Language Models (LLMs) process every token through all layers of a transformer stack, causing wasted computation on simple queries and insufficient flexibility for harder ones that need deeper reasoning. Adaptive-depth methods can…

Computation and Language · Computer Science 2026-05-20 Ahmed Heakl , Martin Gubri , Salman Khan , Sangdoo Yun , Seong Joon Oh

Since the advent of machine learning, interpretability has remained a persistent challenge, becoming increasingly urgent as generative models support high-stakes applications in drug and material discovery. Recent advances in large language…

Machine Learning · Computer Science 2025-12-10 Jaron Cohen , Alexander G. Hasson , Sara Tanovic

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

While protein language models (pLMs) have transformed biological research, the scaling laws governing their improvement remain underexplored. By adapting methodologies from NLP scaling laws, we investigated the optimal ratio between model…

Biomolecules · Quantitative Biology 2024-06-27 Yaiza Serrano , Álvaro Ciudad , Alexis Molina

Understanding protein solubility is essential for their functional applications. Computational methods for predicting protein solubility are crucial for reducing experimental costs and enhancing the efficiency and success rates of protein…

Quantitative Methods · Quantitative Biology 2024-07-01 Yang Tan , Jia Zheng , Liang Hong , Bingxin Zhou

Achieving better alignment between vision embeddings and Large Language Models (LLMs) is crucial for enhancing the abilities of Multimodal LLMs (MLLMs), particularly for recent models that rely on powerful pretrained vision encoders and…

Computer Vision and Pattern Recognition · Computer Science 2025-05-26 Jiachen Jiang , Jinxin Zhou , Bo Peng , Xia Ning , Zhihui Zhu

Vision-Language Models (VLMs) have demonstrated remarkable performance across a variety of real-world tasks. However, existing VLMs typically process visual information by serializing images, a method that diverges significantly from the…

Computer Vision and Pattern Recognition · Computer Science 2026-02-10 Yueyan Li , Chenggong Zhao , Zeyuan Zang , Caixia Yuan , Xiaojie Wang

Antibodies play a central role in the immune response by specifically recognizing and neutralizing antigens, and therapeutic antibodies have become major drugs for cancer and autoimmune diseases. However, their discovery still relies on…

Quantitative Methods · Quantitative Biology 2026-05-29 Xiao Luo

Recent advancements in protein structure prediction, particularly AlphaFold2, have revolutionized structural biology by achieving near-experimental accuracy ($\text{average RMSD} < 1.5\text{\AA}$). However, the computational demands of…

Biomolecules · Quantitative Biology 2025-06-09 Joongwon Chae , Zhenyu Wang , Ijaz Gul , Jiansong Ji , Zhenglin Chen , Peiwu Qin

Large language models (LLMs) process and predict sequences containing text to answer questions, and address tasks including document summarization, providing recommendations, writing software and solving quantitative problems. We provide a…

Numerical Analysis · Mathematics 2026-02-02 Ricardo Baptista , Andrew Stuart , Son Tran
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