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. Author manuscript; available in PMC: 2020 Jan 31.
Published in final edited form as: J Phys Chem B. 2019 Jan 15;123(4):901–908. doi: 10.1021/acs.jpcb.8b11905

Figure 1.

Figure 1.

The flowchart of solvation free energy calculation with ML-based QM/MM MD simulations. The initialization stage contains SQM/MM MD simulation, construction of initial database, and establishment of initial QM/MM ML models. The update stage contains direct QM/MM MD simulations combined with the ML predictions, determination of new configurations encountered during MD, and reconstruction of ML models. The finalization stage contains MD simulation with the final QM/MM ML model and the solvation free energy calculation.