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Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…

Artificial Intelligence · Computer Science 2026-05-12 Haorui Wang , Jeff Guo , Lingkai Kong , Rampi Ramprasad , Philippe Schwaller , Yuanqi Du , Chao Zhang

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design,…

Poisoning attacks can compromise the safety of large language models (LLMs) by injecting malicious documents into their training data. Existing work has studied pretraining poisoning assuming adversaries control a percentage of the training…

Advances in Large Language Models (LLMs) have enabled a new class of self-evolving agents that autonomously improve through interaction with the environment, demonstrating strong capabilities. However, self-evolution also introduces novel…

Artificial Intelligence · Computer Science 2026-03-10 Shuai Shao , Qihan Ren , Chen Qian , Boyi Wei , Dadi Guo , Jingyi Yang , Xinhao Song , Linfeng Zhang , Weinan Zhang , Dongrui Liu , Jing Shao

Large language models (LLMs) trained on internet-scale corpora can exhibit systematic biases that increase the probability of unwanted behavior. In this study, we examined potential biases towards synthetic vs. biological technological…

Computation and Language · Computer Science 2026-03-11 Trent R Northen , Mingxun Wang

This paper provides a comprehensive review of the future of cybersecurity through Generative AI and Large Language Models (LLMs). We explore LLM applications across various domains, including hardware design security, intrusion detection,…

Disclaimer: Samples in this paper may be harmful and cause discomfort. Multimodal large language models (MLLMs) enable multimodal generation but inherit toxic, biased, and NSFW signals from weakly curated pretraining corpora, causing safety…

Computation and Language · Computer Science 2026-02-16 Hongbo Wang , MaungMaung AprilPyone , Isao Echizen

Large Language Models (LLMs) are increasingly being deployed in real-world applications, but their flexibility exposes them to prompt injection attacks. These attacks leverage the model's instruction-following ability to make it perform…

Cryptography and Security · Computer Science 2025-12-02 Omar Farooq Khan Suri , John McCrae

Recent AI agents, such as ChatGPT and LLaMA, primarily rely on instruction tuning and reinforcement learning to calibrate the output of large language models (LLMs) with human intentions, ensuring the outputs are harmless and helpful.…

Computation and Language · Computer Science 2025-02-14 Jingxin Xu , Guoshun Nan , Sheng Guan , Sicong Leng , Yilian Liu , Zixiao Wang , Yuyang Ma , Zhili Zhou , Yanzhao Hou , Xiaofeng Tao

Large Language Models (LLMs) are increasingly applied in healthcare, yet ensuring their ethical integrity and safety compliance remains a major barrier to clinical deployment. This work introduces a multi-agent refinement framework designed…

Pretrained neural language models (LMs) are prone to generating racist, sexist, or otherwise toxic language which hinders their safe deployment. We investigate the extent to which pretrained LMs can be prompted to generate toxic language,…

Computation and Language · Computer Science 2020-09-29 Samuel Gehman , Suchin Gururangan , Maarten Sap , Yejin Choi , Noah A. Smith

Large language model (LLM) developers aim for their models to be honest, helpful, and harmless. However, when faced with malicious requests, models are trained to refuse, sacrificing helpfulness. We show that frontier LLMs can develop a…

Large Language Models (LLMs) have revolutionized artificial intelligence (AI), driving breakthroughs in natural language understanding, text generation, and autonomous systems. However, the rapid growth of LLMs presents significant…

Software Engineering · Computer Science 2025-04-30 Yanzhe Hu , Shenao Wang , Tianyuan Nie , Yanjie Zhao , Haoyu Wang

Large language models (LLMs) represent significant breakthroughs in artificial intelligence and hold potential for applications within smart grids. However, as demonstrated in previous literature, AI technologies are susceptible to various…

Cryptography and Security · Computer Science 2025-04-22 Jiangnan Li , Yingyuan Yang , Jinyuan Sun

Large Language Models (LLMs) are becoming widely used to support various workflows across different disciplines, yet their potential in discrete choice modelling remains relatively unexplored. This work examines the potential of LLMs as…

Econometrics · Economics 2026-03-18 Georges Sfeir , Gabriel Nova , Stephane Hess , Sander van Cranenburgh

With the rapid evolution of global autonomous driving technology, the demand for its core sensing hardware, Light Detection and Ranging (LiDAR), is escalating. As the light source part of the LiDAR system, lasers, particularly the…

Digital health tools have the potential to significantly improve the delivery of healthcare services. However, their adoption remains comparatively limited due, in part, to challenges surrounding usability and trust. Large Language Models…

Computation and Language · Computer Science 2024-03-01 Fergus Imrie , Paulius Rauba , Mihaela van der Schaar

Recent advancements in Large Language Model (LLM) agents have demonstrated remarkable potential in automatic knowledge discovery. However, rigorously evaluating an AI's capacity for knowledge discovery remains a critical challenge. Existing…

Computation and Language · Computer Science 2026-03-05 Chaoqun Yang , Xinyu Lin , Shulin Li , Wenjie Wang , Ruihan Guo , Fuli Feng , Tat-Seng Chua

Background: Identification of the interactions and regulatory relations between biomolecules play pivotal roles in understanding complex biological systems and the mechanisms underlying diverse biological functions. However, the collection…

Computation and Language · Computer Science 2025-04-24 Gilchan Park , Byung-Jun Yoon , Xihaier Luo , Vanessa López-Marrero , Shinjae Yoo , Shantenu Jha
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