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Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics, and beyond. Integrating material structure data with…

Artificial Intelligence · Computer Science 2025-04-29 Yingheng Tang , Wenbin Xu , Jie Cao , Weilu Gao , Steve Farrell , Benjamin Erichson , Michael W. Mahoney , Andy Nonaka , Zhi Yao

Large language models (LLMs) demonstrate remarkable ability to comprehend, reason, and generate following nature language instructions. However, the development of LLMs has been primarily focused on high-resource languages, such as English,…

Large Language Models (LLMs) have demonstrated remarkable efficacy in text embedding, yet current adaptation methods like LoRA face significant bottlenecks in computational efficiency and cross-architecture transferability. Whenever a new…

Computation and Language · Computer Science 2026-05-28 Yu-Che Tsai , Kuan-Yu Chen , Yuan-Hao Chen , Yu-Han Chang , Ching-Yu Tsai , Yu-Hsiang Chuang , Shou-De Lin

Self-supervised training of language models (LMs) has seen great success for protein sequences in learning meaningful representations and for generative drug design. Most protein LMs are based on the Transformer architecture trained on…

Biomolecules · Quantitative Biology 2025-04-03 Yingheng Wang , Zichen Wang , Gil Sadeh , Luca Zancato , Alessandro Achille , George Karypis , Huzefa Rangwala

Multi-table entity matching (MEM) addresses the limitations of dual-table approaches by enabling simultaneous identification of equivalent entities across multiple data sources without unique identifiers. However, existing methods relying…

Computation and Language · Computer Science 2026-04-24 Yingkai Tang , Taoyu Su , Wenyuan Zhang , Xiaoyang Guo , Tingwen Liu

To avoid the "meaning conflation deficiency" of word embeddings, a number of models have aimed to embed individual word senses. These methods at one time performed well on tasks such as word sense induction (WSI), but they have since been…

Computation and Language · Computer Science 2021-01-27 Alan Ansell , Felipe Bravo-Marquez , Bernhard Pfahringer

Large Language Models (LLMs) excel in various natural language processing tasks, but leveraging them for dense passage embedding remains challenging. This is due to their causal attention mechanism and the misalignment between their…

Computation and Language · Computer Science 2024-08-08 Hieu Man , Nghia Trung Ngo , Franck Dernoncourt , Thien Huu Nguyen

Large language models (LLMs) show remarkable capabilities across a variety of tasks. Despite the models only seeing text in training, several recent studies suggest that LLM representations implicitly capture aspects of the underlying…

Computation and Language · Computer Science 2024-04-16 Yutaro Yamada , Yihan Bao , Andrew K. Lampinen , Jungo Kasai , Ilker Yildirim

The integration of large language models (LLMs) into automated algorithm design has shown promising potential. A prevalent approach embeds LLMs within search routines to iteratively generate and refine candidate algorithms. However, most…

Machine Learning · Computer Science 2026-05-20 Fei Liu , Rui Zhang , Xi Lin , Zhichao Lu , Qingfu Zhang

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

As retrieval-augmented generation prevails in large language models, embedding models are becoming increasingly crucial. Despite the growing number of general embedding models, prior work often overlooks the critical role of training data…

Computation and Language · Computer Science 2025-01-16 Xinshuo Hu , Zifei Shan , Xinping Zhao , Zetian Sun , Zhenyu Liu , Dongfang Li , Shaolin Ye , Xinyuan Wei , Qian Chen , Baotian Hu , Haofen Wang , Jun Yu , Min Zhang

Large Language Models (LLMs) represent a class of deep learning models adept at understanding natural language and generating coherent responses to various prompts or queries. These models far exceed the complexity of conventional neural…

Machine Learning · Computer Science 2024-12-05 Minghao Shao , Abdul Basit , Ramesh Karri , Muhammad Shafique

We show that large language model (LLMs) can be transformed via supervised fine-tuning (SFT) of engineered prompts into SmileyLlama for exploring the chemical space of drug molecules. We benchmark SmileyLlama against pre-trained LLMs and…

While training large language models (LLMs) from scratch can generate models with distinct functionalities and strengths, it comes at significant costs and may result in redundant capabilities. Alternatively, a cost-effective and compelling…

Computation and Language · Computer Science 2024-01-23 Fanqi Wan , Xinting Huang , Deng Cai , Xiaojun Quan , Wei Bi , Shuming Shi

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.…

Audio and Speech Processing · Electrical Eng. & Systems 2025-04-03 Abdelrahaman A. Hassan , Abdelrahman A. Ali , Aya E. Fouda , Radwa J. Hanafy , Mohammed E. Fouda

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

We present MeshLLM, a novel framework that leverages large language models (LLMs) to understand and generate text-serialized 3D meshes. Our approach addresses key limitations in existing methods, including the limited dataset scale when…

Accurate beam prediction is a key enabler for next-generation wireless communication systems. In this paper, we propose a multimodal large language model (LLM)-based beam prediction framework that effectively utilizes contextual…

Signal Processing · Electrical Eng. & Systems 2026-03-24 Tianhao Mao , Le Liang , Jie Yang , Xiao Li , Shi Jin , Geoffrey Ye Li

Vector embeddings derived from large language models (LLMs) show promise in capturing latent information from the literature. Interestingly, these can be integrated into material embeddings, potentially useful for data-driven predictions of…

Computation and Language · Computer Science 2024-09-19 Luke P. J. Gilligan , Matteo Cobelli , Hasan M. Sayeed , Taylor D. Sparks , Stefano Sanvito

Large language models (LLMs) are increasingly being used in materials science. However, little attention has been given to benchmarking and standardized evaluation for LLM-based materials property prediction, which hinders progress. We…

Materials Science · Physics 2024-12-03 Andre Niyongabo Rubungo , Kangming Li , Jason Hattrick-Simpers , Adji Bousso Dieng