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Related papers: MolDeTox: Evaluating Language Model's Stepwise Fra…

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Existing approaches for Large language model (LLM) detoxification generally rely on training on large-scale non-toxic or human-annotated preference data, designing prompts to instruct the LLM to generate safe content, or modifying the model…

Computation and Language · Computer Science 2025-06-03 Yuanhe Tian , Mingjie Deng , Guoqing Jin , Yan Song

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their…

Chemical Physics · Physics 2025-10-29 Yuyang Wu , Jinhui Ye , Shuhao Zhang , Lu Dai , Yonatan Bisk , Olexandr Isayev

Language is a deep-rooted means of perpetration of stereotypes and discrimination. Large Language Models (LLMs), now a pervasive technology in our everyday lives, can cause extensive harm when prone to generating toxic responses. The…

Software Engineering · Computer Science 2026-02-06 Simone Corbo , Luca Bancale , Valeria De Gennaro , Livia Lestingi , Vincenzo Scotti , Matteo Camilli

Recent breakthroughs in Large Language Models (LLMs) have revealed remarkable generative capabilities and emerging self-regulatory mechanisms, including self-correction and self-rewarding. However, current detoxification techniques rarely…

Computation and Language · Computer Science 2026-01-21 Kaituo Zhang , Zhimeng Jiang , Na Zou

Large Language Models (LLMs) have training corpora containing large amounts of program code, greatly improving the model's code comprehension and generation capabilities. However, sound comprehensive research on detecting program…

Cryptography and Security · Computer Science 2024-08-22 Yu Liu , Lang Gao , Mingxin Yang , Yu Xie , Ping Chen , Xiaojin Zhang , Wei Chen

Toxicity remains a leading cause of early-stage drug development failure. Despite advances in molecular design and property prediction, the task of molecular toxicity repair, generating structurally valid molecular alternatives with reduced…

Artificial Intelligence · Computer Science 2026-01-29 Fei Lin , Ziyang Gong , Cong Wang , Tengchao Zhang , Yonglin Tian , Yining Jiang , Ji Dai , Chao Guo , Xiaotong Yu , Xue Yang , Gen Luo , Fei-Yue Wang

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Machine Learning · Computer Science 2025-05-23 Ziqing Wang , Kexin Zhang , Zihan Zhao , Yibo Wen , Abhishek Pandey , Han Liu , Kaize Ding

Large Language Models (LLMs) have demonstrated great potential as generalist assistants, showcasing powerful task understanding and problem-solving capabilities. To deploy LLMs as AI assistants, it is crucial that these models exhibit…

Artificial Intelligence · Computer Science 2025-02-12 Huanqian Wang , Yang Yue , Rui Lu , Jingxin Shi , Andrew Zhao , Shenzhi Wang , Shiji Song , Gao Huang

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Computer Vision and Pattern Recognition · Computer Science 2026-02-02 Khiem Le , Zhichun Guo , Kaiwen Dong , Xiaobao Huang , Bozhao Nan , Roshni Iyer , Xiangliang Zhang , Olaf Wiest , Wei Wang , Ting Hua , Nitesh V. Chawla

In the pursuit of developing Large Language Models (LLMs) that adhere to societal standards, it is imperative to detect the toxicity in the generated text. The majority of existing toxicity metrics rely on encoder models trained on specific…

Computation and Language · Computer Science 2024-11-15 Hyukhun Koh , Dohyung Kim , Minwoo Lee , Kyomin Jung

Large language models (LLMs) exhibit impressive language capabilities but remain vulnerable to malicious prompts and jailbreaking attacks. Existing knowledge editing methods for LLM detoxification face two major challenges. First, they…

Computation and Language · Computer Science 2025-05-29 Yifan Lu , Jing Li , Yigeng Zhou , Yihui Zhang , Wenya Wang , Xiucheng Li , Meishan Zhang , Fangming Liu , Jun Yu , Min Zhang

Prior works on detoxification are scattered in the sense that they do not cover all aspects of detoxification needed in a real-world scenario. Notably, prior works restrict the task of developing detoxification models to only a seen subset…

Machine Learning · Computer Science 2024-10-07 Md Tawkat Islam Khondaker , Muhammad Abdul-Mageed , Laks V. S. Lakshmanan

Large language models (LLMs) have demonstrated remarkable capabilities in natural language processing tasks. However, their practical application in high-stake domains, such as fraud and abuse detection, remains an area that requires…

Computation and Language · Computer Science 2024-09-11 Joymallya Chakraborty , Wei Xia , Anirban Majumder , Dan Ma , Walid Chaabene , Naveed Janvekar

This paper investigates using knowledge editing techniques to detoxify Large Language Models (LLMs). We construct a benchmark, SafeEdit, which covers nine unsafe categories with various powerful attack prompts and equips comprehensive…

Computation and Language · Computer Science 2024-05-29 Mengru Wang , Ningyu Zhang , Ziwen Xu , Zekun Xi , Shumin Deng , Yunzhi Yao , Qishen Zhang , Linyi Yang , Jindong Wang , Huajun Chen

Drug toxicity remains a major challenge in pharmaceutical development. Recent machine learning models have improved in silico toxicity prediction, but their reliance on annotated data and lack of interpretability limit their applicability.…

Machine Learning · Computer Science 2025-11-06 Jueon Park , Yein Park , Minju Song , Soyon Park , Donghyeon Lee , Seungheun Baek , Jaewoo Kang

Multimodal Large Language Models (MLLMs) show impressive vision-language benchmark performance, yet growing concerns about data contamination (test set exposure during training) risk masking true generalization. This concern extends to…

Artificial Intelligence · Computer Science 2025-06-10 Ming Liu , Wensheng Zhang

Large language models (LLMs) have achieved impressive results across a range of natural language processing tasks, but their potential to generate harmful content has raised serious safety concerns. Current toxicity detectors primarily rely…

Computation and Language · Computer Science 2025-10-20 Zhiqiang Kou , Junyang Chen , Xin-Qiang Cai , Ming-Kun Xie , Biao Liu , Changwei Wang , Lei Feng , Yuheng Jia , Gang Niu , Masashi Sugiyama , Xin Geng

Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-like properties). In addition, the molecules that LLMs…

Large language models (LLMs) frequently generate toxic content, posing significant risks for safe deployment. Current mitigation strategies often degrade generation quality or require costly human annotation. We propose CAUSALDETOX, a…

Computation and Language · Computer Science 2026-04-17 Yian Wang , Yuen Chen , Agam Goyal , Hari Sundaram
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