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One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences, where reliability and reproducibility are crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably…

Computation and Language · Computer Science 2024-10-11 Yuan Chiang , Elvis Hsieh , Chia-Hong Chou , Janosh Riebesell

The large language models have achieved superior performance on various natural language tasks. One major drawback of such approaches is they are resource-intensive in fine-tuning new datasets. Soft-prompt tuning presents a…

Computation and Language · Computer Science 2023-10-30 Guoxin Chen , Yiming Qian , Bowen Wang , Liangzhi Li

While transformer-based pre-trained language models (PLMs) have dominated a number of NLP applications, these models are heavy to deploy and expensive to use. Therefore, effectively compressing large-scale PLMs becomes an increasingly…

Computation and Language · Computer Science 2023-06-02 Zhuocheng Gong , Jiahao Liu , Qifan Wang , Yang Yang , Jingang Wang , Wei Wu , Yunsen Xian , Dongyan Zhao , Rui Yan

The prediction of chemical synthesis pathways plays a pivotal role in materials science research. Challenges, such as the complexity of synthesis pathways and the lack of comprehensive datasets, currently hinder our ability to predict these…

Materials Science · Physics 2023-11-03 Ziyi Chen , Fankai Xie , Meng Wan , Yang Yuan , Miao Liu , Zongguo Wang , Sheng Meng , Yangang Wang

Large language models (LLMs) have shown impressive in-context learning (ICL) ability in code generation. LLMs take a prompt consisting of requirement-code examples and a new requirement as input, and output new programs. Existing studies…

Software Engineering · Computer Science 2023-10-17 Jia Li , Ge Li , Chongyang Tao , Jia Li , Huangzhao Zhang , Fang Liu , Zhi Jin

Low-rank adaptation (LoRA) and its variants have recently gained much interest due to their ability to avoid excessive inference costs. However, LoRA still encounters the following challenges: (1) Limitation of low-rank assumption; and (2)…

Computation and Language · Computer Science 2024-09-26 Qibin Wang , Xiaolin Hu , Weikai Xu , Wei Liu , Jian Luan , Bin Wang

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they…

Materials Science · Physics 2024-09-26 Santiago Miret , N M Anoop Krishnan

Endowing robots with tool design abilities is critical for enabling them to solve complex manipulation tasks that would otherwise be intractable. While recent generative frameworks can automatically synthesize task settings, such as 3D…

How can we accelerate large language models(LLMs) without sacrificing accuracy? The slow inference speed of LLMs hinders us to benefit from their remarkable performance in diverse applications. This is mainly because numerous sublayers are…

Computation and Language · Computer Science 2025-06-05 Seungcheol Park , Sojin Lee , Jongjin Kim , Jinsik Lee , Hyunjik Jo , U Kang

Prompt learning is a new paradigm in the Natural Language Processing (NLP) field which has shown impressive performance on a number of natural language tasks with common benchmarking text datasets in full, few-shot, and zero-shot…

Computation and Language · Computer Science 2022-05-12 Niall Taylor , Yi Zhang , Dan Joyce , Alejo Nevado-Holgado , Andrey Kormilitzin

Current techniques for post-training Large Language Models (LLMs) rely either on costly human supervision or on external verifiers to boost performance on tasks such as mathematical reasoning and code generation. However, as LLMs improve…

Computation and Language · Computer Science 2026-01-21 Mukesh Ghimire , Aosong Feng , Liwen You , Youzhi Luo , Fang Liu , Xuan Zhu

Recent vision-language models have shown impressive multi-modal generation capabilities. However, typically they require training huge models on massive datasets. As a more scalable alternative, we introduce Prismer, a data- and…

Machine Learning · Computer Science 2024-01-22 Shikun Liu , Linxi Fan , Edward Johns , Zhiding Yu , Chaowei Xiao , Anima Anandkumar

With the emerging trend of GPT models, we have established a framework called AutoML-GPT that integrates a comprehensive set of tools and libraries. This framework grants users access to a wide range of data preprocessing techniques,…

Machine Learning · Computer Science 2023-09-06 Yun-Da Tsai , Yu-Che Tsai , Bo-Wei Huang , Chun-Pai Yang , Shou-De Lin

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…

Materials Science · Physics 2026-03-18 AI Scientists , Xinyi Lin , Danqing Yin , Ying Guo

Masked language modeling (MLM), a self-supervised pretraining objective, is widely used in natural language processing for learning text representations. MLM trains a model to predict a random sample of input tokens that have been replaced…

Computation and Language · Computer Science 2021-09-07 Atsuki Yamaguchi , George Chrysostomou , Katerina Margatina , Nikolaos Aletras

Large language models (LLMs) have significantly transformed the educational landscape. As current plagiarism detection tools struggle to keep pace with LLMs' rapid advancements, the educational community faces the challenge of assessing…

Computation and Language · Computer Science 2024-06-18 Roy Xie , Chengxuan Huang , Junlin Wang , Bhuwan Dhingra

Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…

Materials Science · Physics 2023-08-03 Vadim Korolev , Pavel Protsenko

Leveraging Large Language Models (LLMs) for recommendation has recently garnered considerable attention, where fine-tuning plays a key role in LLMs' adaptation. However, the cost of fine-tuning LLMs on rapidly expanding recommendation data…

Information Retrieval · Computer Science 2024-06-05 Xinyu Lin , Wenjie Wang , Yongqi Li , Shuo Yang , Fuli Feng , Yinwei Wei , Tat-Seng Chua

Diffusion models promise to accelerate material design by directly generating novel structures with desired properties, but existing approaches typically require expensive and substantial labeled data ($>$10,000) and lack adaptability. Here…

Chemical Physics · Physics 2025-11-06 Junwu Chen , Jeff Guo , Edvin Fako , Philippe Schwaller