Delocalized, Asynchronous, Closed-Loop (ACDC) Discovery of Organic Laser Materials

F. Strieth-Kalthoff, H. Hao, et al.

Preprint available at: ChemRxiv 2023, DOI: 10.26434/chemrxiv.00000000.v1

Contents of this Repository

• Workflows/: Higher-level workflow scripts used for running the optimization campaign (Data Processing, Analysis, Bayesian Optimization)
• HighThroughputDFT/: Scripts and workflows for computational screening of excited-state properties
• SupervisedLearning/: Workflows for training and evaluating supervised learning models for molecular propertiey prediction
• GraphNeuralNetwork/: Graph neural network used for representation learning
• BayesianOptimization/: Library for discrete, batch-wise, asynchronous Bayesian optimization
• Data/: Training data required for reproducing the models shown in the paper. All data generated within this study is available on Zenodo (see below)

Data Availability

All data generated within this study has been deposited on Zenodo.