Alice Driessen, Susane Unger, et al.
ISMB 2023
Machine learning, applied to chemical and materials data, is transforming the field of materials discovery and design, yet significant work is still required to fully take advantage of machine learning algorithms, tools, and methods. Here, we review the accomplishments to date of the community and assess the maturity of state-of-the-art, data-intensive research activities that combine perspectives from materials science and chemistry. We focus on three major themes—learning to see, learning to estimate, and learning to search materials—to show how advanced computational learning technologies are rapidly and successfully used to solve materials and chemistry problems. Additionally, we discuss a clear path toward a future where data-driven approaches to materials discovery and design are standard practice.
Alice Driessen, Susane Unger, et al.
ISMB 2023
Raúl Fernández Díaz, Lam Thanh Hoang, et al.
ICLR 2025
Yidi Wu, Thomas Bohnstingl, et al.
ICML 2025
Haohui Wang, Baoyu Jing, et al.
KDD 2024