Today I found challenging article in arxiv. It describes about SMILES2Vec. https://arxiv.org/pdf/1712.02034.pdf You know word2vec is very attractive and major application for ML area and SMILES2Vec has same concept. It converts smiles to vector and learn which character is important. The author use “black box” models for building model. I am not sure about “blackContinue reading “Can machine learn important feature from SMILES?”