Beyond molecular structure: critically assessing machine learning for designing organic photovoltaic materials and devices
Martin Seifrid, Stanley Lo, Dylan G. Choi, Gary Tom, My Linh Le, Kunyu Li, Rahul Sankar, Hoai‐Thanh Vuong, Hiba Wakidi, Ahra Yi, Ziyue Zhu, Nora Schopp, Aaron Peng, Benjamin R. Luginbuhl, Thuc‐Quyen Nguyen, Alán Aspuru‐Guzik
Abstract
We assess state of machine learning for organic photovoltaic devices and data availability within the field, discuss best practices in representations and model selection, and release a comprehensive dataset of devices and fabrication conditions.
Topics & Concepts
Photovoltaic systemComputer scienceField (mathematics)Selection (genetic algorithm)NanotechnologySystems engineeringArtificial intelligenceMaterials scienceEngineeringElectrical engineeringMathematicsPure mathematicsMachine Learning in Materials ScienceOrganic Electronics and PhotovoltaicsComputational Drug Discovery Methods