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Related papers: How Well Do LLMs Understand Drug Mechanisms? A Kno…

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Large Language Models (LLMs) are increasingly adopted for applications in healthcare, reaching the performance of domain experts on tasks such as question answering and document summarisation. Despite their success on these tasks, it is…

Computation and Language · Computer Science 2025-05-20 Aishik Nagar , Viktor Schlegel , Thanh-Tung Nguyen , Hao Li , Yuping Wu , Kuluhan Binici , Stefan Winkler

Drug-drug interaction (DDI) prediction is critical for treatment safety. While large language models (LLMs) show promise in pharmaceutical tasks, their effectiveness in DDI prediction remains challenging. Inspired by the well-established…

Artificial Intelligence · Computer Science 2025-05-30 Guangyi Liu , Yongqi Zhang , Xunyuan Liu , Quanming Yao

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

Large language models (LLMs) have shown remarkable performance on a variety of NLP tasks, and are being rapidly adopted in a wide range of use cases. It is therefore of vital importance to holistically evaluate the factuality of their…

Computation and Language · Computer Science 2024-04-26 Jiaqing Yuan , Lin Pan , Chung-Wei Hang , Jiang Guo , Jiarong Jiang , Bonan Min , Patrick Ng , Zhiguo Wang

Large language models (LLMs) have achieved strong performance on medical exam-style tasks, motivating growing interest in their deployment in real-world clinical settings. However, clinical decision-making is inherently safety-critical,…

Computation and Language · Computer Science 2026-04-13 Xiaohan Ren , Chenxiao Fan , Wenyin Ma , Hongliang He , Chongming Gao , Xiaoyan Zhao , Fuli Feng

Understanding how Large Language Models (LLMs) perform logical reasoning internally remains a fundamental challenge. While prior mechanistic studies focus on identifying taskspecific circuits, they leave open the question of what…

Artificial Intelligence · Computer Science 2026-01-09 Danchun Chen , Qiyao Yan , Liangming Pan

Large language models (LLMs) excel on a variety of reasoning benchmarks, but previous studies suggest they sometimes struggle to generalize to unseen questions, potentially due to over-reliance on memorized training examples. However, the…

Computation and Language · Computer Science 2025-04-01 Yihuai Hong , Dian Zhou , Meng Cao , Lei Yu , Zhijing Jin

This study investigates the efficacy of Large Language Models (LLMs) in causal discovery. Using newly available open-source LLMs, OLMo and BLOOM, which provide access to their pre-training corpora, we investigate how LLMs address causal…

Computation and Language · Computer Science 2025-10-13 Tao Feng , Lizhen Qu , Niket Tandon , Zhuang Li , Xiaoxi Kang , Gholamreza Haffari

Large Language Models (LLMs) excel in diverse areas, yet struggle with complex scientific reasoning, especially in the field of chemistry. Different from the simple chemistry tasks (e.g., molecule classification) addressed in previous…

Computation and Language · Computer Science 2024-02-12 Siru Ouyang , Zhuosheng Zhang , Bing Yan , Xuan Liu , Yejin Choi , Jiawei Han , Lianhui Qin

One of the major barriers to using large language models (LLMs) in medicine is the perception they use uninterpretable methods to make clinical decisions that are inherently different from the cognitive processes of clinicians. In this…

Computation and Language · Computer Science 2023-08-15 Thomas Savage , Ashwin Nayak , Robert Gallo , Ekanath Rangan , Jonathan H Chen

The recent advent of reasoning models like OpenAI's o1 was met with excited speculation by the AI community about the mechanisms underlying these capabilities in closed models, followed by a rush of replication efforts, particularly from…

Computation and Language · Computer Science 2025-11-21 Brown Ebouky , Andrea Bartezzaghi , Mattia Rigotti

Large Language Models (LLMs) trained via Reinforcement Learning (RL) have recently achieved impressive results on reasoning benchmarks. Yet, growing evidence shows that these models often generate longer but ineffective chains of thought…

Machine Learning · Computer Science 2025-07-02 Jhouben Cuesta-Ramirez , Samuel Beaussant , Mehdi Mounsif

Large language models (LLMs) have revolutionized many areas (e.g. natural language processing, software engineering, etc.) by achieving state-of-the-art performance on extensive downstream tasks. Aiming to achieve robust and general…

Artificial Intelligence · Computer Science 2024-01-18 Zhiming Li , Yushi Cao , Xiufeng Xu , Junzhe Jiang , Xu Liu , Yon Shin Teo , Shang-wei Lin , Yang Liu

Reasoning-enabled large language models (LLMs) excel in logical tasks, yet their utility for evaluating natural language generation remains unexplored. This study systematically compares reasoning LLMs with non-reasoning counterparts across…

Computation and Language · Computer Science 2025-06-02 Daniil Larionov , Sotaro Takeshita , Ran Zhang , Yanran Chen , Christoph Leiter , Zhipin Wang , Christian Greisinger , Steffen Eger

Recent advancements in reasoning-enhanced large language models (LLMs), such as DeepSeek-R1 and OpenAI-o3, have demonstrated significant progress. However, their application in professional medical contexts remains underexplored,…

Computation and Language · Computer Science 2025-03-11 Pengcheng Qiu , Chaoyi Wu , Shuyu Liu , Weike Zhao , Zhuoxia Chen , Hongfei Gu , Chuanjin Peng , Ya Zhang , Yanfeng Wang , Weidi Xie

The rapid development of large reasoning models (LRMs), such as OpenAI-o3 and DeepSeek-R1, has led to significant improvements in complex reasoning over non-reasoning large language models~(LLMs). However, their enhanced capabilities,…

Computers and Society · Computer Science 2025-11-18 Kaiwen Zhou , Chengzhi Liu , Xuandong Zhao , Shreedhar Jangam , Jayanth Srinivasa , Gaowen Liu , Dawn Song , Xin Eric Wang

Large language models (LLMs) have demonstrated great potential for domain-specific applications, such as the law domain. However, recent disputes over GPT-4's law evaluation raise questions concerning their performance in real-world legal…

Computation and Language · Computer Science 2023-10-19 Ruihao Shui , Yixin Cao , Xiang Wang , Tat-Seng Chua

Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…

Artificial Intelligence · Computer Science 2025-05-12 Lorenzo Di Fruscia , Jana Marie Weber

Ongoing breakthroughs in large language models (LLMs) are reshaping scholarly search and discovery interfaces. While these systems offer new possibilities for navigating scientific knowledge, they also raise concerns about fairness and…

Computation and Language · Computer Science 2026-04-28 Ghazal Kalhor , Afra Mashhadi

General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning…