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Large language models have demonstrated remarkable reasoning capabilities across diverse natural language tasks. However, comparable breakthroughs in scientific discovery are more limited, because understanding complex physical phenomena…

机器学习 · 计算机科学 2025-10-27 Jiyu Cui , Fang Wu , Haokai Zhao , Minggao Feng , Xenophon Evangelopoulos , Andrew I. Cooper , Yejin Choi

Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized…

机器学习 · 计算机科学 2025-03-06 Sizhe Liu , Yizhou Lu , Siyu Chen , Xiyang Hu , Jieyu Zhao , Yingzhou Lu , Yue Zhao

Over the years several studies have demonstrated the ability to identify potential drug-drug interactions via data mining from the literature (MEDLINE), electronic health records, public databases (Drugbank), etc. While each one of these…

计算机与社会 · 计算机科学 2015-07-21 Juan M. Banda , Tobias Kuhn , Nigam H. Shah , Michel Dumontier

Large Language Models (LLMs) are widely used by students, yet their tendency to provide fast and complete answers may discourage reflection and foster overconfidence. We examined how alternative LLM interaction designs support deeper…

人机交互 · 计算机科学 2026-04-13 Elena Eleftheriou , George Pallis , Marios Constantinides

The clinical trial is a pivotal and costly process, often spanning multiple years and requiring substantial financial resources. Therefore, the development of clinical trial outcome prediction models aims to exclude drugs likely to fail and…

机器学习 · 计算机科学 2025-01-29 Wenhao Zheng , Liaoyaqi Wang , Dongshen Peng , Hongxia Xu , Yun Li , Hongtu Zhu , Tianfan Fu , Huaxiu Yao

Drug-drug interactions (DDIs) represent a critical challenge in pharmacology, often leading to adverse drug reactions with significant implications for patient safety and healthcare outcomes. While graph-based methods have achieved strong…

机器学习 · 计算机科学 2025-07-15 Mengjie Chen , Ming Zhang , Cunquan Qu

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph learning models have established their usefulness in biomedical applications, especially in drug-drug interactions (DDIs). DDIs refer to a change in…

Large language models (LLMs) have achieved remarkable performance on diverse benchmarks, yet existing evaluation practices largely rely on coarse summary metrics that obscure underlying reasoning abilities. In this work, we propose novel…

统计方法学 · 统计学 2026-03-17 Jia Liu , Zhiyu Xu , Yuqi Gu

The increasing global prevalence of mental disorders, such as depression and PTSD, requires objective and scalable diagnostic tools. Traditional clinical assessments often face limitations in accessibility, objectivity, and consistency.…

音频与语音处理 · 电气工程与系统科学 2025-04-03 Abdelrahaman A. Hassan , Abdelrahman A. Ali , Aya E. Fouda , Radwa J. Hanafy , Mohammed E. Fouda

Traffic safety remains a critical global challenge, with traditional Advanced Driver-Assistance Systems (ADAS) often struggling in dynamic real-world scenarios due to fragmented sensor processing and susceptibility to adversarial…

计算机视觉与模式识别 · 计算机科学 2025-04-24 Mohammad Abu Tami , Mohammed Elhenawy , Huthaifa I. Ashqar

Recent advances in product bundling have leveraged multimodal information through sophisticated encoders, but remain constrained by limited semantic understanding and a narrow scope of knowledge. Therefore, some attempts employ In-context…

信息检索 · 计算机科学 2025-02-04 Xiaohao Liu , Jie Wu , Zhulin Tao , Yunshan Ma , Yinwei Wei , Tat-seng Chua

Click-Through Rate (CTR) prediction is essential in online advertising, where semantic information plays a pivotal role in shaping user decisions and enhancing CTR effectiveness. Capturing and modeling deep semantic information, such as a…

机器学习 · 计算机科学 2025-03-05 Guoxiao Zhang , Yi Wei , Yadong Zhang , Huajian Feng , Qiang Liu

The rapid progress of Multimodal Large Language Models(MLLMs) has transformed the AI landscape. These models combine pre-trained LLMs with various modality encoders. This integration requires a systematic understanding of how different…

计算与语言 · 计算机科学 2025-06-06 Jisu An , Junseok Lee , Jeoungeun Lee , Yongseok Son

Self-supervised pre-training techniques have achieved remarkable progress in Document AI. Most multimodal pre-trained models use a masked language modeling objective to learn bidirectional representations on the text modality, but they…

计算与语言 · 计算机科学 2022-07-20 Yupan Huang , Tengchao Lv , Lei Cui , Yutong Lu , Furu Wei

Over the past decade, wearable computing devices (``smart glasses'') have undergone remarkable advancements in sensor technology, design, and processing power, ushering in a new era of opportunity for high-density human behavior data.…

Tool-augmented large language model (LLM) agents promise to unify scientific reasoning with computation, yet their deployment in high-stakes domains like drug discovery is bottlenecked by two critical barriers: unconstrained tool-use…

人工智能 · 计算机科学 2026-03-05 He Cao , Siyu Liu , Fan Zhang , Zijing Liu , Hao Li , Bin Feng , Shengyuan Bai , Leqing Chen , Kai Xie , Yu Li

Empowered by vast internal knowledge reservoir, the new generation of large language models (LLMs) demonstrate untapped potential to tackle medical tasks. However, there is insufficient effort made towards summoning up a synergic effect…

计算与语言 · 计算机科学 2025-05-23 Kexin Shang , Chia-Hsuan Chang , Christopher C. Yang

Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces two major challenges:…

机器学习 · 计算机科学 2025-05-06 Xuan Lin , Qingrui Liu , Hongxin Xiang , Daojian Zeng , Xiangxiang Zeng

The identification of compound-protein interactions (CPI) plays a critical role in drug screening, drug repurposing, and combination therapy studies. The effectiveness of CPI prediction relies heavily on the features extracted from both…

生物大分子 · 定量生物学 2023-06-16 Li Zhang , Wenhao Li , Haotian Guan , Zhiquan He , Mingjun Cheng , Han Wang

Drug overdose remains a critical global health issue, often driven by misuse of opioids, painkillers, and psychiatric medications. Traditional research methods face limitations, whereas social media offers real-time insights into…

计算与语言 · 计算机科学 2025-07-16 Muhammad Ahmad , Fida Ullah , Muhammad Usman , Umyh Habiba , ldar Batyrshin , Grigori Sidorov