Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values

In qualitative or quantitative studies of structure-activity relationships (SARs), machine learning (ML) models are trained to recognize structural patterns that differentiate between active and inactive compounds. Understanding model decisions is challenging but of critical importance to guide compound design. Moreover, the interpretation of ML results provides an additional level of model validation based on expert knowledge. A number of complex ML approaches, especially deep learning (DL) architectures, have distinctive black-box character. Herein, a locally interpretable explanatory method termed Shapley additive explanations (SHAP) is introduced for rationalizing activity predictions of any ML algorithm,…

• EC
  European Commission
• HM
  H2020 Marie Skłodowska-Curie Actions

  Award: 676434