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Predicting the mechanical properties of polysulfone (PSF) membranes from structural descriptors remains challenging due to extreme data scarcity typical of experimental studies. To investigate this issue, this study benchmarked…

Artificial Intelligence · Computer Science 2026-03-17 Dingding Cao , Mieow Kee Chan , Wan Sieng Yeo , Said Bey , Alberto Figoli

Due to an exponential increase in published research articles, it is impossible for individual scientists to read all publications, even within their own research field. In this work, we investigate the use of large language models (LLMs)…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

Machine Learning · Computer Science 2022-12-15 Jerret Ross , Brian Belgodere , Vijil Chenthamarakshan , Inkit Padhi , Youssef Mroueh , Payel Das

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors…

Microstructure plays a critical role in determining the macroscopic properties of materials, with applications spanning alloy design, MEMS devices, and tissue engineering, among many others. Computational frameworks have been developed to…

Computational Engineering, Finance, and Science · Computer Science 2024-09-24 Nikita Kartashov , Nikolaos N. Vlassis

Mobility Foundation Models (MFMs) have advanced the modeling of human movement patterns, yet they face a ceiling due to limitations in data scale and semantic understanding. While Large Language Models (LLMs) offer powerful semantic…

Machine Learning · Computer Science 2026-04-14 Fanjin Meng , Yuan Yuan , Jingtao Ding , Jie Feng , Chonghua Han , Yong Li

While large language models (LLMs) demonstrate impressive capabilities across numerous applications, their robustness remains a critical concern. This paper is motivated by a specific vulnerability: the order sensitivity of LLMs. This…

Machine Learning · Computer Science 2025-05-22 Beni Egressy , Jan Stühmer

Combinatorial optimization (CO) is essential for improving efficiency and performance in engineering applications. As complexity increases with larger problem sizes and more intricate dependencies, identifying the optimal solution become…

Computational Engineering, Finance, and Science · Computer Science 2025-10-30 Shuo Jiang , Min Xie , Jianxi Luo

Spatial reasoning is a fundamental aspect of human cognition, enabling intuitive understanding and manipulation of objects in three-dimensional space. While foundation models demonstrate remarkable performance on some benchmarks, they still…

Computer Vision and Pattern Recognition · Computer Science 2025-03-12 Fan-Yun Sun , Weiyu Liu , Siyi Gu , Dylan Lim , Goutam Bhat , Federico Tombari , Manling Li , Nick Haber , Jiajun Wu

We study the use of large language models (LLMs) for physics instrument design and compare their performance to reinforcement learning (RL). Using only prompting, LLMs are given task constraints and summaries of prior high-scoring designs…

Instrumentation and Detectors · Physics 2026-01-13 Sara Zoccheddu , Shah Rukh Qasim , Patrick Owen , Nicola Serra

Recent advances in large language models (LLMs) provide robots with contextual reasoning abilities to comprehend human instructions. Yet, current LLM-enabled robots typically depend on cloud-based models or high-performance computing…

Robotics · Computer Science 2026-04-15 Wenhao Wang , Yanyan Li , Long Jiao , Jiawei Yuan

Large language models (LLMs) are advancing rapidly. Such models have demonstrated strong capabilities in learning from large-scale (unstructured) text data and answering user queries. Users do not need to be experts in structured query…

Databases · Computer Science 2023-10-02 Jianzhong Qi , Zuqing Li , Egemen Tanin

The proliferation of complex structured data in hybrid sources, such as PDF documents and web pages, presents unique challenges for current Large Language Models (LLMs) and Multi-modal Large Language Models (MLLMs) in providing accurate…

Information Retrieval · Computer Science 2025-08-22 Shivani Upadhyay , Messiah Ataey , Syed Shariyar Murtaza , Yifan Nie , Jimmy Lin

New era has unlocked exciting possibilities for extending Large Language Models (LLMs) to tackle 3D vision-language tasks. However, most existing 3D multimodal LLMs (MLLMs) rely on compressing holistic 3D scene information or segmenting…

Computer Vision and Pattern Recognition · Computer Science 2025-07-23 Xiaoyan Wang , Zeju Li , Yifan Xu , Jiaxing Qi , Zhifei Yang , Ruifei Ma , Xiangde Liu , Chao Zhang

Despite significant recent progress of Multimodal Large Language Models (MLLMs), current MLLMs are challenged by "spatio-temporal" prompts, i.e., prompts that refer to 1) the entirety of an environment encoded in a point cloud that the MLLM…

Computer Vision and Pattern Recognition · Computer Science 2025-10-16 Haozhen Zheng , Beitong Tian , Mingyuan Wu , Zhenggang Tang , Klara Nahrstedt , Alex Schwing

Long-context reasoning is essential for complex real-world applications, yet remains a significant challenge for Large Language Models (LLMs). Despite the rapid evolution in long-context reasoning, current research often overlooks the…

Computation and Language · Computer Science 2026-04-10 Yanling Xiao , Huaibing Xie , Guoliang Zhao , Shihan Dou , Shaolei Wang , Yiting Liu , Nantao Zheng , Cheng Zhang , Pluto Zhou , Zhisong Zhang , Lemao Liu

The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…

Materials Science · Physics 2021-10-04 Krishnendu Mukherjee , Alexander W. Dowling , Yamil Colón

This paper explores enabling large language models (LLMs) to understand spatial information from multichannel audio, a skill currently lacking in auditory LLMs. By leveraging LLMs' advanced cognitive and inferential abilities, the aim is to…

Sound · Computer Science 2024-06-17 Changli Tang , Wenyi Yu , Guangzhi Sun , Xianzhao Chen , Tian Tan , Wei Li , Jun Zhang , Lu Lu , Zejun Ma , Yuxuan Wang , Chao Zhang

Recent literature on fine-tuning Large Language Models highlights a fundamental debate. While Full Fine-Tuning (FFT) provides the representational plasticity required for high-entropy knowledge injection, Low-Rank Adaptation (LoRA) can…

Computation and Language · Computer Science 2026-05-19 Haozhan Tang , Xiuqi Zhu , Xinyin Zhang , Boxun Li , Virginia Smith , Kevin Kuo

Numerical reasoning is an important task in the analysis of financial documents. It helps in understanding and performing numerical predictions with logical conclusions for the given query seeking answers from financial texts. Recently,…

Computation and Language · Computer Science 2026-01-13 Aryan Mishra , Akash Anil
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