Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms

機械学習アルゴリズムによる有機溶媒への小分子化合物の溶解度の予測　深層学習や他の機械学習よりも大幅に優れた汎化性を示したlightGBMを用いた、有機溶媒への化合物(ECFP)の溶解度予測方法の提案。予測精度は実験データの予想ノイズレベルに近い(logS±0.59)。https://t.co/lPPyc1qj2t

RT @ghutchis: I'm very disappointed this slipped through review. 😡 Nice article and progress on general solubility predictions. But no #ope…

I'm very disappointed this slipped through review. 😡 Nice article and progress on general solubility predictions. But no #opendata and no #openscience on the ML model. Just a website.. I hope @jcheminf will make progress to ensure future papers don't slip

RT @jcheminf: new: "Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms" https://t.co/tZ7YF…