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Proteins perform their biological functions through three-dimensional structures encoded by amino acid sequences, and ligand-binding protein co-design requires models that generate sequence-structure compatible proteins under explicit…

Biomolecules · Quantitative Biology 2026-05-28 Chen Wei , Fanding Xu , Minghao Sun , Zhiyuan Liu , Lin Wang , Tianrui Jia , Yihang Zhou , Yang Zhang

Instruction fine-tuning of large language models (LLMs) is a powerful method for improving task-specific performance, but it can inadvertently lead to a phenomenon where models generate harmful responses when faced with malicious prompts.…

Computation and Language · Computer Science 2025-08-13 Satya Swaroop Gudipudi , Sreeram Vipparla , Harpreet Singh , Shashwat Goel , Ponnurangam Kumaraguru

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

Large Language Models (LLMs) are increasingly integrated into high-stakes applications, making robust safety guarantees a central practical and commercial concern. Existing safety evaluations predominantly rely on fixed collections of…

Computation and Language · Computer Science 2026-03-23 Zafir Shamsi , Nikhil Chekuru , Zachary Guzman , Shivank Garg

Training large language models (LLMs) from scratch can yield models with unique functionalities and strengths, but it is costly and often leads to redundant capabilities. A more cost-effective alternative is to fuse existing pre-trained…

Computation and Language · Computer Science 2025-09-23 Runjia Zeng , James Chenhao Liang , Cheng Han , Zhiwen Cao , Jiahao Liu , Xiaojun Quan , Yingjie Victor Chen , Lifu Huang , Tong Geng , Qifan Wang , Dongfang Liu

Learning to predict masked tokens in a sequence has been shown to be a helpful pretraining objective for powerful language models such as PaLM2. After training, such masked language models (MLMs) can provide distributions of tokens in the…

Computation and Language · Computer Science 2024-02-26 Tom Young , Yunan Chen , Yang You

While retrieval-augmented generation (RAG) has been shown to enhance factuality of large language model (LLM) outputs, LLMs still suffer from hallucination, generating incorrect or irrelevant information. A common detection strategy…

Computation and Language · Computer Science 2025-03-17 Tobias Leemann , Periklis Petridis , Giuseppe Vietri , Dionysis Manousakas , Aaron Roth , Sergul Aydore

Red-teaming, or identifying prompts that elicit harmful responses, is a critical step in ensuring the safe and responsible deployment of large language models (LLMs). Developing effective protection against many modes of attack prompts…

Computation and Language · Computer Science 2025-03-03 Seanie Lee , Minsu Kim , Lynn Cherif , David Dobre , Juho Lee , Sung Ju Hwang , Kenji Kawaguchi , Gauthier Gidel , Yoshua Bengio , Nikolay Malkin , Moksh Jain

Recently, despite the unprecedented success of large pre-trained visual-language models (VLMs) on a wide range of downstream tasks, the real-world unsupervised domain adaptation (UDA) problem is still not well explored. Therefore, in this…

Computer Vision and Pattern Recognition · Computer Science 2024-01-29 Shuanghao Bai , Min Zhang , Wanqi Zhou , Siteng Huang , Zhirong Luan , Donglin Wang , Badong Chen

Detoxifying multilingual Large Language Models (LLMs) has become crucial due to their increasing global use. In this work, we explore zero-shot cross-lingual generalization of preference tuning in detoxifying LLMs. Unlike previous studies…

Computation and Language · Computer Science 2024-11-11 Xiaochen Li , Zheng-Xin Yong , Stephen H. Bach

Large Language Models (LLMs) trained on web-scale corpora inherently absorb toxic patterns from their training data. This leads to toxic degeneration where even innocuous prompts can trigger harmful outputs. This phenomenon poses…

Computation and Language · Computer Science 2026-05-18 Mokshit Surana , Archit Rathod , Akshaj Satishkumar

Diffusion Language Models (DLMs) provide a promising alternative to autoregressive language models by generating text through iterative denoising and bidirectional refinement. However, this iterative generation paradigm also introduces…

Computation and Language · Computer Science 2026-05-14 Yejin Lee , Yo-Sub Han

As advancements in artificial intelligence (AI) propel progress in the life sciences, they may also enable the weaponisation and misuse of biological agents. This article differentiates two classes of AI tools that could pose such…

Computers and Society · Computer Science 2023-12-29 Jonas B. Sandbrink

Continual Test-Time Adaptation (CTTA) aims to adapt a pre-trained model to a sequence of target domains during the test phase without accessing the source data. To adapt to unlabeled data from unknown domains, existing methods rely on…

Machine Learning · Computer Science 2024-07-15 Jiayao Tan , Fan Lyu , Chenggong Ni , Tingliang Feng , Fuyuan Hu , Zhang Zhang , Shaochuang Zhao , Liang Wang

Recent reasoning Large Language Models (LLMs) demonstrate remarkable problem-solving abilities but often generate long thinking traces whose utility is unclear. Our work aims to improve their efficiency, enabling them to reach high…

Computation and Language · Computer Science 2026-05-11 Xiang Liu , Xuming Hu , Xiaowen Chu , Eunsol Choi

In latent Dirichlet allocation (LDA), topics are multinomial distributions over the entire vocabulary. However, the vocabulary usually contains many words that are not relevant in forming the topics. We adopt a variable selection method…

Machine Learning · Computer Science 2012-05-08 Dongwoo Kim , Yeonseung Chung , Alice Oh

Large Language Models (LLMs) possess strong representation and reasoning capabilities, but their application to structure-based drug design (SBDD) is limited by insufficient understanding of protein structures and unpredictable molecular…

Machine Learning · Computer Science 2026-01-27 Xuanning Hu , Anchen Li , Qianli Xing , Jinglong Ji , Hao Tuo , Bo Yang

Adapting language models (LMs) to novel domains is often achieved through fine-tuning a pre-trained LM (PLM) on domain-specific data. Fine-tuning introduces new knowledge into an LM, enabling it to comprehend and efficiently perform a…

Computation and Language · Computer Science 2024-03-29 Micheal Abaho , Danushka Bollegala , Gary Leeming , Dan Joyce , Iain E Buchan

Large language models (LLMs) have gained widespread adoption across diverse applications due to their impressive generative capabilities. Their plug-and-play nature enables both developers and end users to interact with these models through…

Cryptography and Security · Computer Science 2025-10-21 Zongze Li , Jiawei Guo , Haipeng Cai

Deep neural-network-based language models (LMs) are increasingly applied to large-scale protein sequence data to predict protein function. However, being largely black-box models and thus challenging to interpret, current protein LM…

Quantitative Methods · Quantitative Biology 2024-08-06 Mai Ha Vu , Rahmad Akbar , Philippe A. Robert , Bartlomiej Swiatczak , Victor Greiff , Geir Kjetil Sandve , Dag Trygve Truslew Haug