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Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Machine Learning · Computer Science 2025-08-05 Qian Tan , Dongzhan Zhou , Peng Xia , Wanhao Liu , Wanli Ouyang , Lei Bai , Yuqiang Li , Tianfan Fu

Safety evaluations of large language models (LLMs) typically report binary outcomes, i.e. attack success rate (ASR), refusal rate, or harmful versus safe classification, which hide how risk changes between prompt and response. We present a…

Computation and Language · Computer Science 2026-05-21 Mengya Hu , Qiong Wei , Sandeep Atluri

Representing molecular structures effectively in chemistry remains a challenging task. Language models and graph-based models are extensively utilized within this domain, consistently achieving state-of-the-art results across an array of…

Machine Learning · Computer Science 2025-05-27 Nikolai Rekut , Alexey Orlov , Klea Ziu , Elizaveta Starykh , Martin Takac , Aleksandr Beznosikov

The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive…

Large Language Models (LLMs) have spurred interest in automatic evaluation methods for summarization, offering a faster, more cost-effective alternative to human evaluation. However, existing methods often fall short when applied to complex…

Computation and Language · Computer Science 2024-09-18 Ziwei Gong , Lin Ai , Harshsaiprasad Deshpande , Alexander Johnson , Emmy Phung , Zehui Wu , Ahmad Emami , Julia Hirschberg

Ensuring faithfulness to context in large language models (LLMs) and retrieval-augmented generation (RAG) systems is crucial for reliable deployment in real-world applications, as incorrect or unsupported information can erode user trust.…

Computation and Language · Computer Science 2025-04-28 Yifei Ming , Senthil Purushwalkam , Shrey Pandit , Zixuan Ke , Xuan-Phi Nguyen , Caiming Xiong , Shafiq Joty

This paper presents a large language model (LLM) agent named AgentCAT, which extracts and analyzes catalytic reaction data from chemical engineering papers, %and supports natural language based interactive analysis of the extracted data.…

Chemical Physics · Physics 2026-02-24 Wei Yang , Zihao Liu , Tao Tan , Xiao Hu , Hong Xie , Lulu Li Xin Li , Jianyu Han , Defu Lian , Mao Ye

Confidence estimation (CE) indicates how reliable the answers of large language models are and impacts user trust and decision-making. Existing evaluations mainly concern the alignment between confidence and correctness, but ignore the…

Computation and Language · Computer Science 2026-05-29 Yuxi Xia , Dennis Ulmer , Terra Blevins , Yihong Liu , Hinrich Schütze , Benjamin Roth

While showing impressive performance on various kinds of learning tasks, it is yet unclear whether deep learning models have the ability to robustly tackle reasoning tasks. than by learning the underlying reasoning process that is actually…

Machine Learning · Computer Science 2022-10-06 Andrea Valenti , Davide Bacciu , Antonio Vergari

Hate speech is a severe issue that affects many online platforms. So far, several studies have been performed to develop robust hate speech detection systems. Large language models like ChatGPT have recently shown a great promise in…

Computation and Language · Computer Science 2023-05-24 Mithun Das , Saurabh Kumar Pandey , Animesh Mukherjee

As large language models (LLMs) are increasingly used in legal applications, current evaluation benchmarks tend to focus mainly on factual accuracy while largely neglecting important linguistic quality aspects such as clarity, coherence,…

Computation and Language · Computer Science 2025-11-11 Li yunhan , Wu gengshen

We are currently in an era of fierce competition among various large language models (LLMs) continuously pushing the boundaries of benchmark performance. However, genuinely assessing the capabilities of these LLMs has become a challenging…

Computation and Language · Computer Science 2024-06-04 Wenhong Zhu , Hongkun Hao , Zhiwei He , Yunze Song , Yumeng Zhang , Hanxu Hu , Yiran Wei , Rui Wang , Hongyuan Lu

LLMs (Large Language Models) are increasingly used in text processing pipelines to intelligently respond to a variety of inputs and generation tasks. This raises the possibility of replacing human roles that bottleneck existing information…

Computation and Language · Computer Science 2025-12-18 Kester Clegg , Richard Hawkins , Ibrahim Habli , Tom Lawton

Climate change is threatening human health in unprecedented orders and many ways. These threats are expected to grow unless effective and evidence-based policies are developed and acted upon to minimize or eliminate them. Attaining such a…

Computation and Language · Computer Science 2022-12-02 B. Jalalzadeh Fard , S. A. Hasan , J. E. Bell

Large language models (LLMs) have demonstrated notable advancements in psychological counseling. However, existing models generally do not explicitly model seekers' emotion shifts across counseling sessions, a core focus in classical…

Artificial Intelligence · Computer Science 2026-01-21 Zhentao Xia , Yongqi Fan , Yuxiang Chu , Yichao Yin , Liangliang Chen , Tong Ruan , Weiyan Zhang

Hallucinations in Large Language Models (LLMs) pose a significant challenge, generating misleading or unverifiable content that undermines trust and reliability. Existing evaluation methods, such as KnowHalu, employ multi-stage verification…

Computation and Language · Computer Science 2026-04-10 Chenggong Zhang , Haopeng Wang , Hexi Meng

Real-world autonomous driving must adhere to complex human social rules that extend beyond legally codified traffic regulations. Many of these semantic constraints, such as yielding to emergency vehicles, complying with traffic officers'…

Robotics · Computer Science 2026-01-06 Qian Cheng , Weitao Zhou , Cheng Jing , Nanshan Deng , Junze Wen , Zhaoyang Liu , Kun Jiang , Diange Yang

Mental disorders are clinically significant patterns of behavior that are associated with stress and/or impairment in social, occupational, or family activities. People suffering from such disorders are often misjudged and poorly diagnosed…

Machine Learning · Computer Science 2025-09-03 Abu Shad Ahammed , Sayeri Mukherjee , Roman Obermaisser

Event-driven automation of reactive functionalities for complex event processing is an urgent need in today's distributed service-oriented architectures and Web-based event-driven environments. An important problem to be addressed is how to…

Artificial Intelligence · Computer Science 2010-08-05 Adrian Paschke , Alexander Kozlenkov , Harold Boley

High-risk domains pose unique challenges that require language models to provide accurate and safe responses. Despite the great success of large language models (LLMs), such as ChatGPT and its variants, their performance in high-risk…

Computation and Language · Computer Science 2023-11-28 Chia-Chien Hung , Wiem Ben Rim , Lindsay Frost , Lars Bruckner , Carolin Lawrence