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Integration of artificial intelligence (AI) into life cycle assessment (LCA) has accelerated in recent years, with numerous studies successfully adapting machine learning algorithms to support various stages of LCA. Despite this rapid…

Artificial Intelligence · Computer Science 2026-02-27 Anastasija Mensikova , Donna M. Rizzo , Kathryn Hinkelman

In recent times, the grandeur of Large Language Models (LLMs) has not only shone in the realm of natural language processing but has also cast its brilliance across a vast array of applications. This remarkable display of LLM capabilities…

Computation and Language · Computer Science 2024-03-22 Hanieh Alipour , Nick Pendar , Kohinoor Roy

Purpose: Large Language Models (LLMs) like GPT (Generative Pre-trained Transformer) from OpenAI and LLaMA (Large Language Model Meta AI) from Meta AI are increasingly recognized for their potential in the field of cheminformatics,…

Biomolecules · Quantitative Biology 2024-05-22 Shaghayegh Sadeghi , Alan Bui , Ali Forooghi , Jianguo Lu , Alioune Ngom

Artificial intelligence (AI) as a disruptive technology is not new. However, its recent evolution, engineered by technological transformation, big data analytics, and quantum computing, produces conversational and generative AI (CGAI/GenAI)…

Computers and Society · Computer Science 2024-07-18 Ikpe Justice Akpan , Yawo M. Kobara , Josiah Owolabi , Asuama Akpam , Onyebuchi Felix Offodile

Herein we review aspects of leading-edge research and innovation in chemistry which exploits big data and machine learning (ML), two computer science fields that combine to yield machine intelligence. ML can accelerate the solution of…

The demand for innovation in product design necessitates a prolific ideation phase. Conversational AI (CAI) systems that use Large Language Models (LLMs) such as GPT (Generative Pre-trained Transformer) have been shown to be fruitful in…

Artificial Intelligence · Computer Science 2025-05-19 B. Sankar , Dibakar Sen

Discovery of novel and promising materials is a critical challenge in the field of chemistry and material science, traditionally approached through methodologies ranging from trial-and-error to machine learning-driven inverse design. Recent…

Machine Learning · Computer Science 2024-12-13 Dong Hyeon Mok , Seoin Back

Large Language Models (LLMs) often struggle with tasks requiring mathematical reasoning, particularly multiple-choice questions (MCQs). To address this issue, we developed LLaMa-SciQ, an educational chatbot designed to assist college…

Artificial Intelligence · Computer Science 2024-09-26 Marc-Antoine Allard , Matin Ansaripour , Maria Yuffa , Paul Teiletche

The recent advancements in Generative Artificial intelligence (GenAI) technology have been transformative for the field of education. Large Language Models (LLMs) such as ChatGPT and Bard can be leveraged to automate boilerplate tasks,…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

Materials Science · Physics 2016-08-29 Logan Ward , Ankit Agrawal , Alok Choudhary , Christopher Wolverton

While the uptake of data-driven approaches for materials science and chemistry is at an exciting, early stage, to realise the true potential of machine learning models for successful scientific discovery, they must have qualities beyond…

Materials Science · Physics 2022-06-28 Felipe Oviedo , Juan Lavista Ferres , Tonio Buonassisi , Keith Butler

Language models are revolutionizing the biochemistry domain, assisting scientists in drug design and chemical synthesis with high efficiency. Yet current approaches struggle between small language models prone to hallucination and limited…

Machine Learning · Computer Science 2026-02-02 Hao Li , He Cao , Shenyao Peng , Zijing Liu , Bin Feng , Yu Wang , Zhiyuan Yan , Yonghong Tian , Yu Li , Li Yuan

Large Language Models (LLMs) have demonstrated remarkable abilities in scientific reasoning, yet their reasoning capabilities in materials science remain underexplored. To fill this gap, we introduce MatSciBench, a comprehensive…

Artificial Intelligence · Computer Science 2025-10-15 Junkai Zhang , Jingru Gan , Xiaoxuan Wang , Zian Jia , Changquan Gu , Jianpeng Chen , Yanqiao Zhu , Mingyu Derek Ma , Dawei Zhou , Ling Li , Wei Wang

The applications of large language models (LLMs) in various biological domains have been explored recently, but their reasoning ability in complex biological systems, such as pathways, remains underexplored, which is crucial for predicting…

Machine Learning · Computer Science 2025-07-23 Haiteng Zhao , Chang Ma , Fangzhi Xu , Lingpeng Kong , Zhi-Hong Deng

Recent advancements in generative artificial intelligence (AI) have demonstrated its substantial potential in various fields. However, its application in port logistics remains underexplored. Ports are complex operational environments where…

Computational Engineering, Finance, and Science · Computer Science 2026-02-25 Minseop Kim , Jaeeun Kwon , Hanbyeol Park , Kikun Park , Taekhyun Park , Hyerim Bae

This paper introduces ClimateGPT, a model family of domain-specific large language models that synthesize interdisciplinary research on climate change. We trained two 7B models from scratch on a science-oriented dataset of 300B tokens. For…

New discoveries in chemistry and materials science, with increasingly expanding volume of requisite knowledge and experimental workload, provide unique opportunities for machine learning (ML) to take critical roles in accelerating research…

Large language models (LLMs) leverage chain-of-thought (CoT) techniques to tackle complex problems, representing a transformative breakthrough in artificial intelligence (AI). However, their reasoning capabilities have primarily been…

Artificial Intelligence · Computer Science 2025-07-23 Shengchao Liu , Hannan Xu , Yan Ai , Huanxin Li , Yoshua Bengio , Harry Guo

Educators have started to turn to Generative AI (GenAI) to help create new course content, but little is known about how they should do so. In this project, we investigated the first steps for optimizing content creation for advanced math.…

Artificial Intelligence · Computer Science 2025-05-20 Yongan Yu , Alexandre Krantz , Nikki G. Lobczowski

Artificial Intelligence-Generated Content (AIGC)-content autonomously produced by AI systems without human intervention-has significantly boosted efficiency across various fields. However, AIGC in material science faces challenges in…

Materials Science · Physics 2025-07-28 Zhilong Song , Shuaihua Lu , Qionghua Zhou , Jinlan Wang
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