1. Discovering synthesis targets: general discussion.
- Author
-
Anker, Andy S., Aspuru-Guzik, Alán, Bechtel, Tim, Bigi, Filippo, Briling, Ksenia R., Das, Basita, David, Nicholas, Day, Graeme M., Deringer, Volker L., Dyer, Matthew, Eardley-Brunt, Annabel, Evans, Matthew L., Evans, Rob, Franklin, Barnabas A., Ganose, Alex M., George, Janine, Goulding, Mark, Hickey, Niamh, James, Gillian, and Kalikadien, Adarsh V.
- Abstract
The Faraday Discussions article delves into the collaborative discovery of synthesis targets in materials science through neural fingerprints and machine learning models. It emphasizes the importance of incorporating human intuition and domain-specific knowledge into automated systems for more accurate results. Challenges such as the continuous nature of chemical space and defining novelty in materials discovery are explored, along with the potential for extending the approach to capture defects in materials. The text also discusses the significance of transparent and reproducible research practices, sharing unsuccessful experiments, and integrating human intuition into machine learning models for future advancements in the field. [Extracted from the article]
- Published
- 2025
- Full Text
- View/download PDF