Abstract: Computational prediction of the properties of drug molecules has become increasingly valuable, as it can reduce both the costs and time associated with drug development. One key property is ...

使用GatedGCN來預測化合物之logP，輸入代表結構的相鄰矩陣和對應原子的特徵，來預測辛醇/水分佈係數logP。logP越大 ...

The model I am working with sometimes returns NaN for the logp (it is an ODE model, and for certain nasty parameter combinations the solver gives up). When using SMC as a sampler, this leads to ...