Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters

Datasets related to the paper "Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters".

Structures of all building blocks (cap_building_blocks.csv, bridge_building_blocks.csv, core_building_blocks.csv)

Seed dataset of OSL emitters and their spectroscopic properties (seed_dataset_exp.csv)

Full dataset of OSL emitters and their spectroscopic properties (full_dataset_exp.csv)

Selected computed excited-state descriptors for training the graph neural network (seed_dataset_tddft.csv)

Full dataset of computed excited-state descriptors (full_dataset_comp.csv)

Raw HPLC-MS data of all synthesis – characterization runs (hplcms_runs.zip)

Raw NMR data of all fully characterized compounds (nmr_data.zip)

Spectroscopic characterization data and ASE threshold determination from thin films (thin_film_spectra.zip, thin_film_ase_data.zip)