Delfos: deep learning model for prediction of solvation free energies in generic organic solvents

This is the authors' abstract. We don't add key points for this paper.

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.