3 papers indexed here
We haven’t gathered this author’s papers yet. Follow them and we’ll fetch their work.
Not the right person? Other researchers publish under this name.
A regression model for the solubility of organic chemicals in pure water at 15 to 30 °C (log10 mol/L): the mean of gradient-boosted trees (XGBoost and LightGBM, five seeds each) and a message-passing graph neural network (Chemprop D-MPNN, five repeats, with the melting point as an auxiliary task). It was trained on 12...
Regression model for the n-octanol/water partition coefficient (log Kow) of the neutral form of organic chemicals, developed for the NORMAN network: the mean of gradient-boosted trees (XGBoost and LightGBM) and a graph neural network (Chemprop D-MPNN). It was trained on 14 836 structures with measured values, 13 530 fr...
A multi-species model for the acute and chronic aquatic toxicity of organic chemicals, developed for the NORMAN network. It predicts toxicity values (log10 µg/L) for 121 species-and-endpoint combinations (heads), of which 82 are released for use (59 acute: LC50/EC50; 23 chronic: NOEC/EC10), covering fish, crustaceans,...
We use cookies to run the site and, with your consent, for analytics and to show ads. See our Cookie Policy.
