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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

Analogical reasoning, the transfer of relational structures across contexts (e.g., planet is to sun as electron is to nucleus), is fundamental to scientific discovery. Yet human insight is often constrained by domain expertise and…

Machine Learning · Computer Science 2025-10-28 Hongyu Guo

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort…

Materials Science · Physics 2026-05-06 Aritra Roy , Kevin Shen , Andrew MacBride , Awwal Oladipupo , Mudassra Taskeen , Wojtek Treyde , Ruaa A. E. A. Abakar , Ahmad D. Abbas , Elsayed Abdelfatah , Abbas A. Abdullahi , Seham S. Abyah , Chahd Rahyl Adjmi , Fariha Agbere , Savyasanchi Aggarwal , Muhammad Ahmed , Tasnim Ahmed , Motasem Ajlouni , Mattias Akke , Hussein AlAdwan , Anwaar S. Alazani , Zahra A. Alharbi , Wajd A. Aljulyhi , Mohammed A. AlKubaish , Fatima A. Almahri , Sayed A. Almohri , David Obeh Alobo , Mohammed Alouni , Azizah S. Alqahtani , Omar Alsaigh , Husain Althagafi , Md. Aqib Aman , Lena Ara , Arifin , Ignacio Arretche , Abdulaziz Ashy , Syeda A. Asim , Amro Aswad , Adeel Atta , Sören Auer , Abdullah al Azmi , Toheeb Balogun , Suvo Banik , Viktoriia Baibakova , Shakira A. Baksh , Neus G. Bastús , Christina J. Bayard , Adib Bazgir , Louis Beal , Lejla Biberić , Wahid Billah , Ankita Biswas , Joshua Bocarsly , Montassar T. Bouzidi , Esma B. Boydas , Youssef Briki , Cailin Buchanan , Mauricio Cafiero , Damien Caliste , Yi Cao , Rafael E. Castañeda , Sruthy K. Chandy , Benjamin Charmes , Shayantan Chaudhuri , Yiming Chen , Alexander Chen , Jieneng Chen , Min-Hsueh Chiu , Defne Circi , Cinthya H. Contreras , Yoann Cure , Nathan Daelman , Roshini Dantuluri , Thomas Davy , William Dawson , Leonid Didukh , Rui Ding , Aminu R. Doguwa , Claudia Draxl , Sathya Edamadaka , Oulaya Elargab , Christina Ertural , Matthew L. Evans , Edvin Fako , Hossam Farag , Nur A. Fathurrahman , Merve Fedai , Rodrigo P. Ferreira , Giuseppe Fisicaro , Thomas Frank , Sasi K. Gaddipati , Abhijeet Gangan , Jennifer Garland , James Garrick , Luigi Genovese , Maryam Ghadrdran , Sandip Giri , Maxime Goulet , Jeremy Goumaz , Sara U. Gracia , Jacob Graham , Gabriel Graves , Kevin P. Greenman , Tim Greitemeier , Cameron Gruich , Sophie Gu , Salomé Guilbert , Hans Gundlach , Muriel F. Gusta , Mourad El Haddaoui , Alexander J. Haibel , Anubhab Haldar , Vehaan Handa , Hassan Harb , Nathan D. Harms , Abdullah Al Hasan , Abir Hassan , Qiyao He , Andrés Henao-Aristizábal , Bram Hoex , Sungil Hong , Alexander J. Horvath , Md. Shaib Hossain , Yanqi Huang , Yuqing Huang , Kostiantyn Hubaiev , Donald Intal , Katherine Inzani , Kevin Ishimwe , Tugba Isik , Gopal R. Iyer , Katharina Jager , Jan Janssen , Hyewon Jeong , Michael Jirasek , Tyler R. Josephson , Nisarg Joshi , Yassir Ben Kacem , Remya A. M. Kalapurakal , Rakesh R. Kamath , Sugan Kanagasenthinathan , Dohun Kang , Jason Kantorow , Kübra Kaygisiz , Murat Keceli , Farhana Keya , Muhammad U. Khan , Sartaaj Takrim Khan , Hyungjun Kim , Alexander Kister , Sascha Klawohn , Collin Kovacs , Pranav Krishnan , Maurycy Kryzanowski , Ritesh Kumar , Suman Kumari , Gourav Kumbhojkar , Ryo Kuroki , Shashank Kushwaha , Magdalena Lederbauer , Jaejun Lee , Seunghan Lee , Jeonghwan Lee , Bingcan Li , Calvin Li , Zhanzhao Li , Shi Li , Shicheng Li , Chengyan Liu , Hao Liu , Tung Yan Liu , Yutong Liu , Lucia Vina-Lopez , Chayaphol Lortaraparsert , Andre K. Y. Low , Saffron Luxford , Carlos Madariaga , Rishikesh Magar , Piyush R. Maharana , Rahul Mallela , Shoaib Mahmud , Natesan Mani , Umair Mansoor , Omar B. Mansour , Cassandra Masschelein , Kinga O. Mastej , Ankit Mathanker , Jeffrey Meng , Omran Mezghani , Yidong Ming , Rishav Mitra , Michail Mitsakis , Matthew Miyagishima , Ravikumar Mohan , Naveen R. Mohanraj , Trupti Mohanty , Bernadette Mohr , Francisco A. Molina-Bakhos , Jeremy Monat , Seyed Mohamad Moosavi , Shayan Mousavi , Arman Moussavi , Rubel Mozumber , Muhammad J. Mufti , Diyana Muhammed , Ram Munde , Mrigi Munjal , José A. Márquez , Shankha Nag , Giacomo Nagaro , Juno Nam , Jose M. Napoles-Duarte , Ry Nduma , Xuan-Vu Nguyen , Ebrahim Norouzi , Oluwatosin Ohiro , Ryotaro Okabe , Viejay Ordillo , Shuichiro Ozawa , Sebastian Pagel , Daniel Palmer , Angela Pan , Akash Pandey , Vivek Pandit , Prakul Pandit , Chiku Parida , Jaehee Park , Hyunsoo Park , Hemangi Patel , Shakul Pathak , Taradutt Pattnaik , Elena Patyukova , Noah Paulson , Deepak S. Pendyala , Erick S. Pepek , Martin H. Petersen , Thang D. Pham , Aniket Phutane , Sabila K. Pinky , Étienne Polack , Alison Polasik , Maria Politi , Tim Pongratz , Akhila Ponugoti , Fabio Priante , Thomas Michael Pruyn , Sai S. Puppala , Mohammad A. Qazi , Heike Quosdorf , Gollam Rabby , Mohammad J. Raei , Md. Habibur Rahman , A. B. M. Ashikur Rahman , Subhashree Rajasekaran , Tawfiqur Rakib , Hemanth N. Ramesh , Vrushali Ranadive , Karnamohit Ranka , Bojana Rankovic , Adwaith Ravichandran , Ilija Rašović , Sergei Rigin , Tatem Rios , Varun Rishi , Victor Naden Robinson , Lucas S. Rodrigues , Oswaldo Rodriguez , Mahule Roy , Diptendu Roy , Subhas Roy , Arokia Anto Royan M , Joseph F. Rudzinski , Muhammad Sabih , Subramanyam Sahoo , Srusti Bheem Sain , Thahira Saliya , Vignesh Sampath , Jesus Diaz Sanchez , Arthur S. S. Santos , Muliady Satria , Hasan M. Sayeed , Jörg Schaarschmidt , Philippe Schwaller , Nofit Segal , Abhishec Senthilvel , Sherjeel Shabih , Devanshu Shah , Faezeh Shahmoradi , Samiha Sharlin , Killian Sheriff , Qiuyu Shi , Abubakar D. Shuaibu , Ayesha Siddiqua , M. A. Shadab Siddiqui , Darian Smalley , Benjamin Smith , Taylor D. Sparks , Daniel T. Speckhard , Elena Stojanovska , Akshay Subramanian , Jiwon Sun , Yunkai Sun , Abdul W. Syed , Souvik Ta , Izumi Takahara , Kelly Tallau , Guannan Tang , Ans B. Tariq , Sui X. Tay , Nurlybek Temirbay , Surya P. Tiwari , Febin Tom , Tajah Trapier , Kasidet J. Trerayapiwat , Samanvya Tripathi , Hawra H. Tuhaifa , Mustafa Unal , Mohammad Uzair , Vallabh Vasudevan , Estefania Vazquez , Victor Venturi , Rahul Verma , Ashwini Verma , Alvaro Vazquez-Mayagoitia , Nicholas Wagner , Araki Wakiuchi , Hao Wan , Liaoyaqi Wang , Wolfgang Wenzel , Alexander Wieczorek , Sze H. Wong , Yue Wu , Tong Xie , Andrew Yi , Ziqi Yin , Jodie A. Yuwono , Nahed A. Zaid , Mohd Zaki , Shehtab Zaman , Maimuna U. Zarewa , Mahtab Zehtab , Baosen Zhang , Wenyu Zhang , Melody Zhang , Yangfan Zhang , Yuwen Zhang , Runze Zhang , Zongmin Zhang , Huanhuan Zhao , Yuanlong Bill Zheng , Ramzi Zidani , Xue Zong , Ian Foster , Ben Blaiszik

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Computation and Language · Computer Science 2025-02-11 Shrinidhi Kumbhar , Venkatesh Mishra , Kevin Coutinho , Divij Handa , Ashif Iquebal , Chitta Baral

In the rapidly evolving field of business process management, there is a growing need for analytical tools that can transform complex data into actionable insights. This research introduces a novel approach by integrating Large Language…

Computation and Language · Computer Science 2024-05-20 Mehrdad Agha Mohammad Ali Kermani , Hamid Reza Seddighi , Mehrdad Maghsoudi

The adaptation of Large Language Models like ChatGPT for information retrieval from scientific data, software and publications is offering new opportunities to simplify access to and understanding of science for persons from all levels of…

Instrumentation and Methods for Astrophysics · Physics 2025-01-14 Jutta Schnabel

The landscape of education is changing rapidly, shaped by emerging pedagogical approaches, technological innovations such as artificial intelligence (AI), and evolving societal expectations, all of which demand thorough evaluation of new…

Computers and Society · Computer Science 2026-03-19 Fiammetta Caccavale , Carina L. Gargalo , Julian Kager , Magdalena Skowyra , Steen Larsen , Krist V. Gernaey , Ulrich Krühne

As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials…

Artificial Intelligence · Computer Science 2026-05-29 Wanhao Liu , Jiaqing Xie , Qian Tan , Weida Wang , Jue Wang , Ran Sun , Zhuo Yang , Wanli Ouyang , Lei Bai , Tianfan Fu , Lu Chen , Xin Chen , Yuqiang Li

Protein research is crucial in various fundamental disciplines, but understanding their intricate structure-function relationships remains challenging. Recent Large Language Models (LLMs) have made significant strides in comprehending…

Computational Engineering, Finance, and Science · Computer Science 2025-01-24 Chao Wang , Hehe Fan , Ruijie Quan , Yi Yang

A college-level benchmark dataset for large language models (LLMs) in the materials science field, MaterialBENCH, is constructed. This dataset consists of problem-answer pairs, based on university textbooks. There are two types of problems:…

Computation and Language · Computer Science 2024-12-02 Michiko Yoshitake , Yuta Suzuki , Ryo Igarashi , Yoshitaka Ushiku , Keisuke Nagato

Materials discovery and design aim to find compositions and structures with desirable properties over highly complex and diverse physical spaces. Traditional solutions, such as high-throughput simulations or machine learning, often rely on…

Computation and Language · Computer Science 2025-05-22 Tong Xie , Yuwei Wan , Yixuan Liu , Yuchen Zeng , Shaozhou Wang , Wenjie Zhang , Clara Grazian , Chunyu Kit , Wanli Ouyang , Dongzhan Zhou , Bram Hoex

The rise of big data has amplified the need for efficient, user-friendly automated machine learning (AutoML) tools. However, the intricacy of understanding domain-specific data and defining prediction tasks necessitates human intervention…

Computation and Language · Computer Science 2023-05-24 Md Mahadi Hassan , Alex Knipper , Shubhra Kanti Karmaker Santu

Artificial intelligence (AI) raises expectations of substantial increases in rates of technological and scientific progress, but such anticipations are often not connected to detailed ground-level studies of AI use in innovation processes.…

Computers and Society · Computer Science 2025-11-21 John P. Nelson , Olajide Olugbade , Philip Shapira , Justin B. Biddle

AI tools, particularly large-scale language model (LLM) based applications such as ChatGPT, have the potential to simplify qualitative research. Through semi-structured interviews with seventeen participants, we identified challenges and…

Human-Computer Interaction · Computer Science 2025-05-14 He Zhang , Chuhao Wu , Jingyi Xie , Yao Lyu , Jie Cai , John M. Carroll

Large Language Models (LLMs) are increasingly utilized for large-scale extraction and organization of unstructured data owing to their exceptional Natural Language Processing (NLP) capabilities. Empowering materials design, vast amounts of…

Digital Libraries · Computer Science 2025-12-11 Wenkai Ning , Musen Li , Jeffrey R. Reimers , Rika Kobayashi

While large language models (LLMs) have demonstrated remarkable versatility across a wide range of general tasks, their effectiveness often diminishes in domain-specific applications due to inherent knowledge gaps. Moreover, their…

Artificial Intelligence · Computer Science 2025-11-21 Hanzhi Yan , Qin Lu , Xianqiao Wang , Xiaoming Zhai , Tianming Liu , He Li

Large language models (LLMs) have pushed the limits of natural language understanding and exhibited excellent problem-solving ability. Despite the great success, most existing open-source LLMs (e.g., LLaMA-2) are still far away from…

Computation and Language · Computer Science 2024-05-06 Longhui Yu , Weisen Jiang , Han Shi , Jincheng Yu , Zhengying Liu , Yu Zhang , James T. Kwok , Zhenguo Li , Adrian Weller , Weiyang Liu

Prognostics and health management (PHM) technology plays a critical role in industrial production and equipment maintenance by identifying and predicting possible equipment failures and damages, thereby allowing necessary maintenance…

Machine Learning · Computer Science 2023-05-15 Yan-Fu Li , Huan Wang , Muxia Sun

Revolutionizing drug discovery demands more than just understanding molecular interactions - it requires generative models that can design novel ligands tailored to specific biological targets. While chemical Language Models (cLMs) have…

Large Language Models (LLMs) have revolutionized AI systems by enabling communication with machines using natural language. Recent developments in Generative AI (GenAI) like Vision-Language Models (GPT-4V) and Gemini have shown great…

Computation and Language · Computer Science 2024-07-17 Jakub M. Tomczak