Molecules, Vol. 28, Pages 844: DEML: Drug Synergy and Interaction Prediction Using Ensemble-Based Multi-Task Learning

Molecules, Vol. 28, Pages 844: DEML: Drug Synergy and Interaction Prediction Using Ensemble-Based Multi-Task Learning Molecules doi: 10.3390/molecules28020844 Authors: Zhongming Wang Jiahui Dong Lianlian Wu Chong Dai Jing Wang Yuqi Wen Yixin Zhang Xiaoxi Yang Song He Xiaochen Bo Synergistic drug combinations have demonstrated effective therapeutic effects in cancer treatment. Deep learning methods accelerate identification of novel drug combinations by reducing the search space. However, potential adverse drug–drug interactions (DDIs), which may increase the risks for combination therapy, cannot be detected by existing computational synergy prediction methods. We propose DEML, an ensemble-based multi-task neural network, for the simultaneous optimization of five synergy regression prediction tasks, synergy classification, and DDI classification tasks. DEML uses chemical and transcriptomics information as inputs. DEML adapts the novel hybrid ensemble layer structure to construct higher order representation using different perspectives. The task-specific fusion layer of DEML joins representations for each task using a gating mechanism. For the Loewe synergy prediction task, DEML overperforms the state-of-the-art synergy prediction method with an improvement of 7.8% and 13.2% for the root mean squared error and the R2 correlation coefficient. Owing to soft parameter sharing and ensemble learning, DEML alleviates the multi-task learning &am...
Source: Molecules - Category: Chemistry Authors: Tags: Article Source Type: research