Scientific discovery in the age of artificial intelligence

H Wang, T Fu, Y Du, W Gao, K Huang, Z Liu… - Nature, 2023 - nature.com
Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment
and accelerate research, hel** scientists to generate hypotheses, design experiments …

A comprehensive survey on graph neural networks

Z Wu, S Pan, F Chen, G Long, C Zhang… - IEEE transactions on …, 2020 - ieeexplore.ieee.org
Deep learning has revolutionized many machine learning tasks in recent years, ranging
from image classification and video processing to speech recognition and natural language …

[CITATION][C] An introduction to variational autoencoders

DP Kingma, M Welling - Foundations and Trends® in …, 2019 - nowpublishers.com
An Introduction to Variational Autoencoders Page 1 An Introduction to Variational Autoencoders
Page 2 Other titles in Foundations and Trends R in Machine Learning Computational Optimal …

Recent advances and applications of deep learning methods in materials science

K Choudhary, B DeCost, C Chen, A Jain… - npj Computational …, 2022 - nature.com
Deep learning (DL) is one of the fastest-growing topics in materials data science, with
rapidly emerging applications spanning atomistic, image-based, spectral, and textual data …

Machine learning methods for small data challenges in molecular science

B Dou, Z Zhu, E Merkurjev, L Ke, L Chen… - Chemical …, 2023 - ACS Publications
Small data are often used in scientific and engineering research due to the presence of
various constraints, such as time, cost, ethics, privacy, security, and technical limitations in …

Machine learning in drug discovery: a review

S Dara, S Dhamercherla, SS Jadav, CHM Babu… - Artificial intelligence …, 2022 - Springer
This review provides the feasible literature on drug discovery through ML tools and
techniques that are enforced in every phase of drug development to accelerate the research …

Machine learning–enabled high-entropy alloy discovery

Z Rao, PY Tung, R **e, Y Wei, H Zhang, A Ferrari… - Science, 2022 - science.org
High-entropy alloys are solid solutions of multiple principal elements that are capable of
reaching composition and property regimes inaccessible for dilute materials. Discovering …

Machine learning for a sustainable energy future

Z Yao, Y Lum, A Johnston, LM Mejia-Mendoza… - Nature Reviews …, 2023 - nature.com
Transitioning from fossil fuels to renewable energy sources is a critical global challenge; it
demands advances—at the materials, devices and systems levels—for the efficient …

ChatGPT chemistry assistant for text mining and the prediction of MOF synthesis

Z Zheng, O Zhang, C Borgs, JT Chayes… - Journal of the …, 2023 - ACS Publications
We use prompt engineering to guide ChatGPT in the automation of text mining of metal–
organic framework (MOF) synthesis conditions from diverse formats and styles of the …

Graph representation learning in biomedicine and healthcare

MM Li, K Huang, M Zitnik - Nature Biomedical Engineering, 2022 - nature.com
Networks—or graphs—are universal descriptors of systems of interacting elements. In
biomedicine and healthcare, they can represent, for example, molecular interactions …