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Related papers: Generative Language Model for Catalyst Discovery

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This paper presents a novel approach for detecting ChatGPT-generated vs. human-written text using language models. To this end, we first collected and released a pre-processed dataset named OpenGPTText, which consists of rephrased content…

Computation and Language · Computer Science 2023-05-19 Yutian Chen , Hao Kang , Vivian Zhai , Liangze Li , Rita Singh , Bhiksha Raj

The integration of robots in chemical experiments has enhanced experimental efficiency, but lacking the human intelligence to comprehend literature, they seldom provide assistance in experimental design. Therefore, achieving full-process…

Artificial Intelligence · Computer Science 2023-10-02 Xiaokai Qin , Mingda Song , Yangguan Chen , Zhehong Ai , Jing Jiang

We explore the application of transformer-based language models to automated theorem proving. This work is motivated by the possibility that a major limitation of automated theorem provers compared to humans -- the generation of original…

Machine Learning · Computer Science 2020-09-09 Stanislas Polu , Ilya Sutskever

Retrieval-augmented language models (LMs) have received much attention recently. However, typically the retriever is not trained jointly as a native component of the LM, but added post-hoc to an already-pretrained LM, which limits the…

Computation and Language · Computer Science 2024-07-23 Ohad Rubin , Jonathan Berant

The mathematical formula is the human language to describe nature and is the essence of scientific research. Finding mathematical formulas from observational data is a major demand of scientific research and a major challenge of artificial…

Machine Learning · Computer Science 2024-04-10 Yanjie Li , Weijun Li , Lina Yu , Min Wu , Jingyi Liu , Wenqiang Li , Meilan Hao , Shu Wei , Yusong Deng

The de novo design of molecular structures using deep learning generative models introduces an encouraging solution to drug discovery in the face of the continuously increased cost of new drug development. From the generation of original…

Biomolecules · Quantitative Biology 2021-02-08 Yuemin Bian , Xiang-Qun Xie

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic…

Work done to uncover the knowledge encoded within pre-trained language models rely on annotated corpora or human-in-the-loop methods. However, these approaches are limited in terms of scalability and the scope of interpretation. We propose…

Computation and Language · Computer Science 2023-10-23 Basel Mousi , Nadir Durrani , Fahim Dalvi

Qualitative research delves deeply into individual complex perspectives on technology and various phenomena. However, a meticulous analysis of qualitative data often requires a significant amount of time, especially during the crucial…

Human-Computer Interaction · Computer Science 2023-10-12 He Zhang , Chuhao Wu , Jingyi Xie , ChanMin Kim , John M. Carroll

Controllable Text Generation (CTG) is emerging area in the field of natural language generation (NLG). It is regarded as crucial for the development of advanced text generation technologies that better meet the specific constraints in…

Computation and Language · Computer Science 2023-08-25 Hanqing Zhang , Haolin Song , Shaoyu Li , Ming Zhou , Dawei Song

New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable.…

Chemical Physics · Physics 2024-04-17 Patrick Geitner

Generating novel and useful concepts is essential during the early design stage to explore a large variety of design opportunities, which usually requires advanced design thinking ability and a wide range of knowledge from designers.…

Computation and Language · Computer Science 2022-11-08 Qihao Zhu , Jianxi Luo

Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…

Computational Engineering, Finance, and Science · Computer Science 2025-02-20 Yuanyuan Xu , Hanchen Wang , Wenjie Zhang , Lexing Xie , Yin Chen , Flora Salim , Ying Zhang , Justin Gooding , Toby Walsh

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an…

Materials Science · Physics 2023-12-12 Rachel K. Luu , Markus J. Buehler

The burgeoning progress in the field of Large Language Models (LLMs) heralds significant benefits due to their unparalleled capacities. However, it is critical to acknowledge the potential misuse of these models, which could give rise to a…

Computation and Language · Computer Science 2023-08-07 Haolan Zhan , Xuanli He , Qiongkai Xu , Yuxiang Wu , Pontus Stenetorp

Large language models, pivotal in artificial intelligence, find diverse applications. ChatGPT (Chat Generative Pre-trained Transformer), an OpenAI creation, stands out as a widely adopted, powerful tool. It excels in chatbots, content…

Computation and Language · Computer Science 2025-05-28 Walid Hariri

We use prompt engineering to guide ChatGPT in the automation of text mining of metal-organic frameworks (MOFs) synthesis conditions from diverse formats and styles of the scientific literature. This effectively mitigates ChatGPT's tendency…

Information Retrieval · Computer Science 2023-10-04 Zhiling Zheng , Oufan Zhang , Christian Borgs , Jennifer T. Chayes , Omar M. Yaghi

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and…

Artificial Intelligence · Computer Science 2025-06-26 Junyan Cheng , Peter Clark , Kyle Richardson

Recent studies have adopted pre-trained language models, such as CodeT5 and CodeGPT, for automated program generation tasks like code generation, repair, and translation. Numerous language model-based approaches have been proposed and…

Software Engineering · Computer Science 2024-01-09 Yue Liu , Chakkrit Tantithamthavorn , Yonghui Liu , Li Li

The recently released ChatGPT has demonstrated surprising abilities in natural language understanding and natural language generation. Machine translation relies heavily on the abilities of language understanding and generation. Thus, in…

Computation and Language · Computer Science 2023-04-24 Yuan Gao , Ruili Wang , Feng Hou