Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential

• Published in: Nature communications Vol. 13; no. 1; pp. 3440 - 11
• Main Authors: Axelrod, Simon, Shakhnovich, Eugene, Gómez-Bombarelli, Rafael
• Format: Journal Article
• Language: English
• Published: England Nature Publishing Group 15.06.2022; Nature Publishing Group UK; Nature Portfolio
• Subjects: Adiabatic; Adiabatic flow; Artificial neural networks; Azo compounds; Chemical reactions; Excitation; Isomerization; Light effects; Machine Learning; Molecular Dynamics Simulation; Neural networks; Neural Networks, Computer; Predictions; Quantum chemistry; Quantum Theory; Screening; Simulation; Training
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/s41467-022-30999-w

Light-induced chemical processes are ubiquitous in nature and have widespread technological applications. For example, photoisomerization can allow a drug with a photo-switchable scaffold such as azobenzene to be activated with light. In principle, photoswitches with desired photophysical properties like high isomerization quantum yields can be identified through virtual screening with reactive simulations. In practice, these simulations are rarely used for screening, since they require hundreds of trajectories and expensive quantum chemical methods to account for non-adiabatic excited state effects. Here we introduce a diabatic artificial neural network (DANN), based on diabatic states, to accelerate such simulations for azobenzene derivatives. The network is six orders of magnitude faster than the quantum chemistry method used for training. DANN is transferable to azobenzene molecules outside the training set, predicting quantum yields for unseen species that are correlated with experiment. We use the model to virtually screen 3100 hypothetical molecules, and identify novel species with high predicted quantum yields. The model predictions are confirmed using high-accuracy non-adiabatic dynamics. Our results pave the way for fast and accurate virtual screening of photoactive compounds.