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Related papers: Toward Building Science Discovery Machines

200 papers

Scientific discovery is a complex cognitive process that has driven human knowledge and technological progress for centuries. While artificial intelligence (AI) has made significant advances in automating aspects of scientific reasoning,…

Machine Learning · Computer Science 2024-12-24 Chandan K Reddy , Parshin Shojaee

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a…

The rapid evolution of artificial intelligence has led to expectations of transformative impact on science, yet current systems remain fundamentally limited in enabling genuine scientific discovery. This perspective contends that progress…

Artificial Intelligence · Computer Science 2025-12-16 Karthik Duraisamy

Recent progress in artificial intelligence (AI) has renewed interest in building systems that learn and think like people. Many advances have come from using deep neural networks trained end-to-end in tasks such as object recognition, video…

Artificial Intelligence · Computer Science 2016-11-03 Brenden M. Lake , Tomer D. Ullman , Joshua B. Tenenbaum , Samuel J. Gershman

The process of developing theories and models and testing them with experiments is fundamental to the scientific method. Automating the entire scientific method then requires not only automation of the induction of theories from data, but…

Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains…

Machine Learning · Computer Science 2020-03-27 Maithra Raghu , Eric Schmidt

Artificial intelligence (AI) is transforming the practice of science. Machine learning and large language models (LLMs) can generate hypotheses at a scale and speed far exceeding traditional methods, offering the potential to accelerate…

Artificial Intelligence · Computer Science 2025-12-18 Cristina Cornelio , Takuya Ito , Ryan Cory-Wright , Sanjeeb Dash , Lior Horesh

The breakthrough in Deep Learning neural networks has transformed the use of AI and machine learning technologies for the analysis of very large experimental datasets. These datasets are typically generated by large-scale experimental…

Machine Learning · Computer Science 2021-10-26 Jeyan Thiyagalingam , Mallikarjun Shankar , Geoffrey Fox , Tony Hey

The Science of Science (SoS) explores the mechanisms underlying scientific discovery, and offers valuable insights for enhancing scientific efficiency and fostering innovation. Traditional approaches often rely on simplistic assumptions and…

Artificial Intelligence · Computer Science 2025-05-20 Renqi Chen , Haoyang Su , Shixiang Tang , Zhenfei Yin , Qi Wu , Hui Li , Ye Sun , Nanqing Dong , Wanli Ouyang , Philip Torr

In the quest to align deep learning with the sciences to address calls for rigor, safety, and interpretability in machine learning systems, this contribution identifies key missing pieces: the stages of hypothesis formulation and testing,…

Machine Learning · Computer Science 2019-04-25 Jessica Zosa Forde , Michela Paganini

Inspired by recent and revolutionary developments in AI, particularly in language understanding and generation, we set about designing AI systems that are able to address complex scientific tasks that challenge human capabilities to make…

Computation and Language · Computer Science 2022-11-01 José Manuel Gómez-Pérez

With the advent of large multimodal language models, science is now at a threshold of an AI-based technological transformation. An emerging ecosystem of models and tools aims to support researchers throughout the scientific lifecycle,…

Scientific discoveries are often made by finding a pattern or object that was not predicted by the known rules of science. Oftentimes, these anomalous events or objects that do not conform to the norms are an indication that the rules of…

Machine Learning · Computer Science 2026-02-17 Elizabeth G. Campolongo , Yuan-Tang Chou , Ekaterina Govorkova , Wahid Bhimji , Wei-Lun Chao , Chris Harris , Shih-Chieh Hsu , Hilmar Lapp , Mark S. Neubauer , Josephine Namayanja , Aneesh Subramanian , Philip Harris , Advaith Anand , David E. Carlyn , Subhankar Ghosh , Christopher Lawrence , Eric Moreno , Ryan Raikman , Jiaman Wu , Ziheng Zhang , Bayu Adhi , Mohammad Ahmadi Gharehtoragh , Saúl Alonso Monsalve , Marta Babicz , Furqan Baig , Namrata Banerji , William Bardon , Tyler Barna , Tanya Berger-Wolf , Adji Bousso Dieng , Micah Brachman , Quentin Buat , David C. Y. Hui , Phuong Cao , Franco Cerino , Yi-Chun Chang , Shivaji Chaulagain , An-Kai Chen , Deming Chen , Eric Chen , Chia-Jui Chou , Zih-Chen Ciou , Miles Cochran-Branson , Artur Cordeiro Oudot Choi , Michael Coughlin , Matteo Cremonesi , Maria Dadarlat , Peter Darch , Malina Desai , Daniel Diaz , Steven Dillmann , Javier Duarte , Isla Duporge , Urbas Ekka , Saba Entezari Heravi , Hao Fang , Rian Flynn , Geoffrey Fox , Emily Freed , Hang Gao , Jing Gao , Julia Gonski , Matthew Graham , Abolfazl Hashemi , Scott Hauck , James Hazelden , Joshua Henry Peterson , Duc Hoang , Wei Hu , Mirco Huennefeld , David Hyde , Vandana Janeja , Nattapon Jaroenchai , Haoyi Jia , Yunfan Kang , Maksim Kholiavchenko , Elham E. Khoda , Sangin Kim , Aditya Kumar , Bo-Cheng Lai , Trung Le , Chi-Wei Lee , JangHyeon Lee , Shaocheng Lee , Suzan van der Lee , Charles Lewis , Haitong Li , Haoyang Li , Henry Liao , Mia Liu , Xiaolin Liu , Xiulong Liu , Vladimir Loncar , Fangzheng Lyu , Ilya Makarov , Abhishikth Mallampalli , Chen-Yu Mao , Alexander Michels , Alexander Migala , Farouk Mokhtar , Mathieu Morlighem , Min Namgung , Andrzej Novak , Andrew Novick , Amy Orsborn , Anand Padmanabhan , Jia-Cheng Pan , Sneh Pandya , Zhiyuan Pei , Ana Peixoto , George Percivall , Alex Po Leung , Sanjay Purushotham , Zhiqiang Que , Melissa Quinnan , Arghya Ranjan , Dylan Rankin , Christina Reissel , Benedikt Riedel , Dan Rubenstein , Argyro Sasli , Eli Shlizerman , Arushi Singh , Kim Singh , Eric R. Sokol , Arturo Sorensen , Yu Su , Mitra Taheri , Vaibhav Thakkar , Ann Mariam Thomas , Eric Toberer , Chenghan Tsai , Rebecca Vandewalle , Arjun Verma , Ricco C. Venterea , He Wang , Jianwu Wang , Sam Wang , Shaowen Wang , Gordon Watts , Jason Weitz , Andrew Wildridge , Rebecca Williams , Scott Wolf , Yue Xu , Jianqi Yan , Jai Yu , Yulei Zhang , Haoran Zhao , Ying Zhao , Yibo Zhong

Modern scientific discovery increasingly requires coordinating distributed facilities and heterogeneous resources, forcing researchers to act as manual workflow coordinators rather than scientists. Advances in AI leading to AI agents show…

Artificial Intelligence · Computer Science 2025-09-15 Woong Shin , Renan Souza , Daniel Rosendo , Frédéric Suter , Feiyi Wang , Prasanna Balaprakash , Rafael Ferreira da Silva

There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like…

The emergence of "big data" offers unprecedented opportunities for not only accelerating scientific advances but also enabling new modes of discovery. Scientific progress in many disciplines is increasingly enabled by our ability to examine…

Computers and Society · Computer Science 2017-07-03 Vasant G. Honavar , Mark D. Hill , Katherine Yelick

Recent years have seen the dramatic rise of the usage of AI algorithms in pure mathematics and fundamental sciences such as theoretical physics. This is perhaps counter-intuitive since mathematical sciences require the rigorous definitions,…

History and Overview · Mathematics 2024-08-07 Yang-Hui He

The scientific method is the cornerstone of human progress across all branches of the natural and applied sciences, from understanding the human body to explaining how the universe works. The scientific method is based on identifying…

Artificial Intelligence · Computer Science 2025-02-28 Gianmarco Mengaldo

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across…

Artificial Intelligence · Computer Science 2023-10-13 Shuaiwen Leon Song , Bonnie Kruft , Minjia Zhang , Conglong Li , Shiyang Chen , Chengming Zhang , Masahiro Tanaka , Xiaoxia Wu , Jeff Rasley , Ammar Ahmad Awan , Connor Holmes , Martin Cai , Adam Ghanem , Zhongzhu Zhou , Yuxiong He , Pete Luferenko , Divya Kumar , Jonathan Weyn , Ruixiong Zhang , Sylwester Klocek , Volodymyr Vragov , Mohammed AlQuraishi , Gustaf Ahdritz , Christina Floristean , Cristina Negri , Rao Kotamarthi , Venkatram Vishwanath , Arvind Ramanathan , Sam Foreman , Kyle Hippe , Troy Arcomano , Romit Maulik , Maxim Zvyagin , Alexander Brace , Bin Zhang , Cindy Orozco Bohorquez , Austin Clyde , Bharat Kale , Danilo Perez-Rivera , Heng Ma , Carla M. Mann , Michael Irvin , J. Gregory Pauloski , Logan Ward , Valerie Hayot , Murali Emani , Zhen Xie , Diangen Lin , Maulik Shukla , Ian Foster , James J. Davis , Michael E. Papka , Thomas Brettin , Prasanna Balaprakash , Gina Tourassi , John Gounley , Heidi Hanson , Thomas E Potok , Massimiliano Lupo Pasini , Kate Evans , Dan Lu , Dalton Lunga , Junqi Yin , Sajal Dash , Feiyi Wang , Mallikarjun Shankar , Isaac Lyngaas , Xiao Wang , Guojing Cong , Pei Zhang , Ming Fan , Siyan Liu , Adolfy Hoisie , Shinjae Yoo , Yihui Ren , William Tang , Kyle Felker , Alexey Svyatkovskiy , Hang Liu , Ashwin Aji , Angela Dalton , Michael Schulte , Karl Schulz , Yuntian Deng , Weili Nie , Josh Romero , Christian Dallago , Arash Vahdat , Chaowei Xiao , Thomas Gibbs , Anima Anandkumar , Rick Stevens
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