“…Launching a novel drug into the market would take more than ten years on average, with a substantial investment of billions of USD [ 2 ]. Meanwhile, deep learning shows great success in other fields, such as natural-language processing [ 3 , 4 , 5 , 6 , 7 , 8 , 9 ] and pattern recognition [ 10 , 11 , 12 , 13 ], as well as the improvement of computing power and dataset availability. Its potential in promoting efficiency and success rate of drug development, in particular the prediction of molecular properties, has been widely investigated for years [ 14 , 15 , 16 , 17 , 18 ].…”