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Two scientific fields showing increasing interest in pre-trained large language models (LLMs) are drug development / repurposing, and personalized medicine. For both, LLMs have to demonstrate factual knowledge as well as a deep…

Computation and Language · Computer Science 2025-11-11 Sunil Mohan , Theofanis Karaletsos

We investigate how to teach large language models (LLMs) to perform scientific reasoning by leveraging expert discussions as a learning signal. Focusing on the genomics domain, we develop an automated pipeline to extract trainable data and…

Artificial Intelligence · Computer Science 2025-06-04 Ming Yin , Yuanhao Qu , Ling Yang , Le Cong , Mengdi Wang

While Large Language Models (LLMs) achieve near-human performance on standard benchmarks, their capabilities often fail to generalize to complex, real-world problems. To bridge this gap, we introduce DeepQuestion, a scalable, automated…

Computation and Language · Computer Science 2026-03-02 Ali Khoramfar , Ali Ramezani , Mohammad Mahdi Mohajeri , Mohammad Javad Dousti , Majid Nili Ahmadabadi , Heshaam Faili

Unlocking deep and interpretable biological reasoning from complex genomic data remains a major AI challenge limiting scientific progress. While current DNA foundation models excel at representing sequences, they struggle with multi-step…

Large language models (LLMs) have exhibited remarkable capabilities across various domains and tasks, pushing the boundaries of our knowledge in learning and cognition. The latest model, OpenAI's o1, stands out as the first LLM with an…

Computation and Language · Computer Science 2024-09-24 Yunfei Xie , Juncheng Wu , Haoqin Tu , Siwei Yang , Bingchen Zhao , Yongshuo Zong , Qiao Jin , Cihang Xie , Yuyin Zhou

In recent years, training methods centered on Reinforcement Learning (RL) have markedly enhanced the reasoning and alignment performance of Large Language Models (LLMs), particularly in understanding human intents, following user…

Computation and Language · Computer Science 2025-09-23 Keliang Liu , Dingkang Yang , Ziyun Qian , Weijie Yin , Yuchi Wang , Hongsheng Li , Jun Liu , Peng Zhai , Yang Liu , Lihua Zhang

Medical reasoning in large language models (LLMs) aims to emulate clinicians' diagnostic thinking, but current benchmarks such as MedQA-USMLE, MedMCQA, and PubMedQA often mix reasoning with factual recall. We address this by separating 11…

Large Language Models (LLMs) have demonstrated remarkable performance across various natural language tasks, marking significant strides towards general artificial intelligence. While general artificial intelligence is leveraged by…

Computation and Language · Computer Science 2023-10-31 Yizhe Yang , Huashan Sun , Jiawei Li , Runheng Liu , Yinghao Li , Yuhang Liu , Heyan Huang , Yang Gao

Large language models (LLMs) have revolutionized artificial intelligence by enabling complex reasoning capabilities. While recent advancements in reinforcement learning (RL) have primarily focused on domain-specific reasoning tasks (e.g.,…

Reinforcement learning (RL) enhanced large language models (LLMs), particularly exemplified by DeepSeek-R1, have exhibited outstanding performance. Despite the effectiveness in improving LLM capabilities, its implementation remains highly…

Computation and Language · Computer Science 2025-02-25 Shuhe Wang , Shengyu Zhang , Jie Zhang , Runyi Hu , Xiaoya Li , Tianwei Zhang , Jiwei Li , Fei Wu , Guoyin Wang , Eduard Hovy

Modern optimization in experimental chemistry employs algorithmic search through black-box parameter spaces. Here we demonstrate that pre-trained knowledge in large language models (LLMs) fundamentally changes this paradigm. Using six fully…

Machine Learning · Computer Science 2025-10-29 Robert MacKnight , Jose Emilio Regio , Jeffrey G. Ethier , Luke A. Baldwin , Gabe Gomes

Large language models (LLMs) have emerged as powerful tools in natural language processing (NLP), showing a promising future of artificial generated intelligence (AGI). Despite their notable performance in the general domain, LLMs have…

Computation and Language · Computer Science 2025-01-23 Jingyuan Chen , Tao Wu , Wei Ji , Fei Wu

This survey explores recent advancements in reasoning large language models (LLMs) designed to mimic "slow thinking" - a reasoning process inspired by human cognition, as described in Kahneman's Thinking, Fast and Slow. These models, like…

Artificial Intelligence · Computer Science 2025-05-09 Qianjun Pan , Wenkai Ji , Yuyang Ding , Junsong Li , Shilian Chen , Junyi Wang , Jie Zhou , Qin Chen , Min Zhang , Yulan Wu , Liang He

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Machine Learning · Computer Science 2026-04-07 Yaxin Xu , Yue Zhou , Tianyu Zhao , Fengwei An , Zhixiang Ren

Enhancing the reasoning capabilities of large language models (LLMs) typically relies on massive computational resources and extensive datasets, limiting accessibility for resource-constrained settings. Our study investigates the potential…

Machine Learning · Computer Science 2026-01-21 Quy-Anh Dang , Chris Ngo

The proliferation of Large Language Models (LLMs) in medicine has enabled impressive capabilities, yet a critical gap remains in their ability to perform systematic, transparent, and verifiable reasoning, a cornerstone of clinical practice.…

Computation and Language · Computer Science 2025-08-04 Wenxuan Wang , Zizhan Ma , Meidan Ding , Shiyi Zheng , Shengyuan Liu , Jie Liu , Jiaming Ji , Wenting Chen , Xiang Li , Linlin Shen , Yixuan Yuan

In contrast to their remarkable performance on general knowledge QA, the true abilities of Large Language Models (LLMs) in tasks demanding deep, specialized reasoning, such as in protein biology, have yet to be thoroughly investigated.…

Quantitative Methods · Quantitative Biology 2025-12-30 Dingyi Rong , Zijian Chen , Qi Jia , Kaiwei Zhang , Haotian Lu , Guangtao Zhai , Ning Liu

Recent advancements in Large Reasoning Models (LRMs), such as OpenAI's o1/o3 and DeepSeek-R1, have demonstrated remarkable performance in specialized reasoning tasks through human-like deliberative thinking and long chain-of-thought…

Artificial Intelligence · Computer Science 2025-11-20 Weixiang Zhao , Xingyu Sui , Jiahe Guo , Yulin Hu , Yang Deng , Yanyan Zhao , Xuda Zhi , Yongbo Huang , Hao He , Wanxiang Che , Ting Liu , Bing Qin

Recent advances in large language models (LLMs) have opened new avenues for accelerating scientific research. While models are increasingly capable of assisting with routine tasks, their ability to contribute to novel, expert-level…

Recently, test-time scaling has garnered significant attention from the research community, largely due to the substantial advancements of the o1 model released by OpenAI. By allocating more computational resources during the inference…