[1]
Scientific discovery in the age of artificial intelligence
Hanchen Wang,
Tianfan Fu,
Yuanqi Du,
Wenhao Gao,
Kexin Huang,
Ziming Liu,
Payal Chandak,
Shengchao Liu,
Peter Van Katwyk,
Andreea Deac,
Anima Anandkumar,
Karianne Bergen,
Carla P. Gomes,
Shirley Ho,
Pushmeet Kohli,
Joan Lasenby,
Jure Leskovec,
Tie-Yan Liu,
Arjun Manrai,
Debora Marks,
Bharath Ramsundar,
Le Song,
Jimeng Sun,
Jian Tang,
Petar Veličković,
Max Welling,
Linfeng Zhang,
Connor W. Coley,
Yoshua Bengio,
and Marinka Zitnik.
Nature.
620,
(7972).
2023.
Note: This is a great paper to look at for an update on the many ways AI/ML/RL are being used for science. It is written by the organizers of the regular [AI for Science workshop](https://ai4sciencecommunity.github.io/) held at multiple major conferences. There are extensive notes in the hypothesis link of the webpage version of the paper, click the hypothesis link to see the notes.
Abstract:
Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment and accelerate research, helping scientists to generate hypotheses, design experiments, collect and interpret large datasets, and gain insights that might not have been possible using traditional scientific methods alone. Here we examine breakthroughs over the past decade that include self-supervised learning, which allows models to be trained on vast amounts of unlabelled data, and geometric deep learning, which leverages knowledge about the structure of scientific data to enhance model accuracy and efficiency. Generative AI methods can create designs, such as small-molecule drugs and proteins, by analysing diverse data modalities, including images and sequences. We discuss how these methods can help scientists throughout the scientific process and the central issues that remain despite such advances. Both developers and users of AI tools need a better understanding of when such approaches need improvement, and challenges posed by poor data quality and stewardship remain. These issues cut across scientific disciplines and require developing foundational algorithmic approaches that can contribute to scientific understanding or acquire it autonomously, making them critical areas of focus for AI innovation.