Machine learning and molecular dynamics simulation-assisted evolutionary design and discovery pipeline to screen efficient small molecule acceptors for PTB7-Th-based organic solar cells with over 15% efficiency
Asif Mahmood, Ahmad Irfan, Jin‐Liang Wang
Abstract
A multi-stage machine learning and molecular dynamics simulation-assisted pipeline is introduced for the time- and cost-efficient design and screening of small molecule acceptors for organic solar cells.
Topics & Concepts
Pipeline (software)Molecular dynamicsOrganic solar cellOrganic moleculesComputer scienceSmall moleculeMoleculeChemistryNanotechnologyMaterials scienceBiochemical engineeringComputational chemistryEngineeringOrganic chemistryPolymerProgramming languageBiochemistryOrganic Electronics and PhotovoltaicsMachine Learning in Materials ScienceNanowire Synthesis and Applications