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 …

Rechargeable batteries of the future—the state of the art from a BATTERY 2030+ perspective

M Fichtner, K Edström, E Ayerbe… - Advanced Energy …, 2022 - Wiley Online Library
The development of new batteries has historically been achieved through discovery and
development cycles based on the intuition of the researcher, followed by experimental trial …

Stablerep: Synthetic images from text-to-image models make strong visual representation learners

Y Tian, L Fan, P Isola, H Chang… - Advances in Neural …, 2024 - proceedings.neurips.cc
We investigate the potential of learning visual representations using synthetic images
generated by text-to-image models. This is a natural question in the light of the excellent …

Scaling laws of synthetic images for model training... for now

L Fan, K Chen, D Krishnan, D Katabi… - Proceedings of the …, 2024 - openaccess.thecvf.com
Recent significant advances in text-to-image models unlock the possibility of training vision
systems using synthetic images potentially overcoming the difficulty of collecting curated …

Artificial intelligence applied to battery research: hype or reality?

T Lombardo, M Duquesnoy, H El-Bouysidy… - Chemical …, 2021 - ACS Publications
This is a critical review of artificial intelligence/machine learning (AI/ML) methods applied to
battery research. It aims at providing a comprehensive, authoritative, and critical, yet easily …

Computational discovery of transition-metal complexes: from high-throughput screening to machine learning

A Nandy, C Duan, MG Taylor, F Liu, AH Steeves… - Chemical …, 2021 - ACS Publications
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

Machine intelligence for chemical reaction space

P Schwaller, AC Vaucher, R Laplaza… - Wiley …, 2022 - Wiley Online Library
Discovering new reactions, optimizing their performance, and extending the synthetically
accessible chemical space are critical drivers for major technological advances and more …

Accelerating antibiotic discovery through artificial intelligence

MCR Melo, JRMA Maasch… - Communications …, 2021 - nature.com
By targeting invasive organisms, antibiotics insert themselves into the ancient struggle of the
host-pathogen evolutionary arms race. As pathogens evolve tactics for evading antibiotics …

Data quantity governance for machine learning in materials science

Y Liu, Z Yang, X Zou, S Ma, D Liu… - National Science …, 2023 - academic.oup.com
Data-driven machine learning (ML) is widely employed in the analysis of materials structure–
activity relationships, performance optimization and materials design due to its superior …

Data‐Driven Materials Innovation and Applications

Z Wang, Z Sun, H Yin, X Liu, J Wang, H Zhao… - Advanced …, 2022 - Wiley Online Library
Owing to the rapid developments to improve the accuracy and efficiency of both
experimental and computational investigative methodologies, the massive amounts of data …