Delfos: deep learning model for prediction of solvation free energies in generic organic solvents
Hyuntae Lim, YounJoon Jung · Chemical Science · 2019
word embedding and recurrent layers, augmented with the attention mechanism which extracts important substructures from outputs of recurrent neural networks. As a result, the predictor network calculates the solvation free energy of a given solvent-solute pair using features from encoders. With the results obtained from extensive calculations using 2495 solute-solvent pairs, we demonstrate that Delfos not only has great potential in showing accuracy comparable to that of the state-of-the-art computational chemistry methods, but also offers information about which substructures play a dominant role in the solvation process.