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Accelerating the discovery of high-performance materials remains a central challenge across energy, electronics, and aerospace technologies, where traditional workflows depend heavily on expert intuition and computationally expensive…

Machine Learning · Computer Science 2026-02-12 Genmao Zhuang , Amir Barati Farimani

Large language models (LLMs) have recently been used as backbones for recommender systems. However, their performance often lags behind conventional methods in standard tasks like retrieval. We attribute this to a mismatch between LLMs'…

Information Retrieval · Computer Science 2024-04-02 Yuwei Cao , Nikhil Mehta , Xinyang Yi , Raghunandan Keshavan , Lukasz Heldt , Lichan Hong , Ed H. Chi , Maheswaran Sathiamoorthy

Recent advancements in large language models (LLMs) have shown promising results in multilingual translation even with limited bilingual supervision. The major challenges are catastrophic forgetting and parameter interference for finetuning…

Computation and Language · Computer Science 2024-10-01 Shaolin Zhu , Leiyu Pan , Bo Li , Deyi Xiong

Proposing new materials by atom substitution based on periodic table similarity is a conventional strategy of searching for materials with desired property. We introduce a machine learning frame work that promotes this paradigm to be…

Materials Science · Physics 2019-04-19 Lei Gu , Ruqian Wu

In modern e-commerce search systems, dense retrieval has become an indispensable component. By computing similarities between query and item (product) embeddings, it efficiently selects candidate products from large-scale repositories. With…

Information Retrieval · Computer Science 2025-10-20 Jianting Tang , Dongshuai Li , Tao Wen , Fuyu Lv , Dan Ou , Linli Xu

Large language models (LLMs) have not only revolutionized natural language processing but also extended their prowess to various domains, marking a significant stride towards artificial general intelligence. The interplay between LLMs and…

Neural and Evolutionary Computing · Computer Science 2024-05-30 Xingyu Wu , Sheng-hao Wu , Jibin Wu , Liang Feng , Kay Chen Tan

Large language models (LLMs) are increasingly adapted to downstream tasks via reinforcement learning (RL) methods like Group Relative Policy Optimization (GRPO), which often require thousands of rollouts to learn new tasks. We argue that…

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers…

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

Recently, various studies have leveraged Large Language Models (LLMs) to help decision-making and planning in environments, and try to align the LLMs' knowledge with the world conditions. Nonetheless, the capacity of LLMs to continuously…

Machine Learning · Computer Science 2023-10-16 Yicheng Feng , Yuxuan Wang , Jiazheng Liu , Sipeng Zheng , Zongqing Lu

Large Language Models (LLMs) can propose rules in natural language, sidestepping the need for a predefined predicate space in traditional rule learning. Yet many LLM-based approaches ignore interactions among rules, and the opportunity to…

Artificial Intelligence · Computer Science 2026-02-16 Yang Yang , Hua XU , Zhangyi Hu , Yutao Yue

Vision-Language Models (VLMs) have shown strong performance in tasks like visual question answering and multimodal text generation, but their effectiveness in scientific domains such as materials science remains limited. While some machine…

Machine Learning · Computer Science 2025-11-11 An Vuong , Minh-Hao Van , Prateek Verma , Chen Zhao , Xintao Wu

Scientific discovery plays a pivotal role in advancing human society, and recent progress in large language models (LLMs) suggests their potential to accelerate this process. However, it remains unclear whether LLMs can autonomously…

Computation and Language · Computer Science 2025-10-28 Zonglin Yang , Wanhao Liu , Ben Gao , Tong Xie , Yuqiang Li , Wanli Ouyang , Soujanya Poria , Erik Cambria , Dongzhan Zhou

Multi-objective discrete optimization problems, such as molecular design, pose significant challenges due to their vast and unstructured combinatorial spaces. Traditional evolutionary algorithms often get trapped in local optima, while…

Machine Learning · Computer Science 2025-10-09 Nian Ran , Zhongzheng Li , Yue Wang , Qingsong Ran , Xiaoyuan Zhang , Shikun Feng , Richard Allmendinger , Xiaoguang Zhao

Deep Learning (DL) techniques are increasingly applied in scientific studies across various domains to address complex research questions. However, the methodological details of these DL models are often hidden in the unstructured text. As…

Information Retrieval · Computer Science 2024-11-15 Vamsi Krishna Kommineni , Birgitta König-Ries , Sheeba Samuel

Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical methodological and experimental details. We introduce and…

Computation and Language · Computer Science 2025-10-28 Zonglin Yang , Wanhao Liu , Ben Gao , Yujie Liu , Wei Li , Tong Xie , Lidong Bing , Wanli Ouyang , Erik Cambria , Dongzhan Zhou

The vast majority of materials science knowledge exists in unstructured natural language, yet structured data is crucial for innovative and systematic materials design. Traditionally, the field has relied on manual curation and partial…

We propose LLMA, an LLM accelerator to losslessly speed up Large Language Model (LLM) inference with references. LLMA is motivated by the observation that there are abundant identical text spans between the decoding result by an LLM and the…

Computation and Language · Computer Science 2023-04-11 Nan Yang , Tao Ge , Liang Wang , Binxing Jiao , Daxin Jiang , Linjun Yang , Rangan Majumder , Furu Wei

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To…

Machine Learning · Computer Science 2025-06-13 Mengsong Wu , YaFei Wang , Yidong Ming , Yuqi An , Yuwei Wan , Wenliang Chen , Binbin Lin , Yuqiang Li , Tong Xie , Dongzhan Zhou

Sequential recommender systems predict items that may interest users by modeling their preferences based on historical interactions. Traditional sequential recommendation methods rely on capturing implicit collaborative filtering signals…

Information Retrieval · Computer Science 2024-03-28 Shenghao Yang , Weizhi Ma , Peijie Sun , Qingyao Ai , Yiqun Liu , Mingchen Cai , Min Zhang