molecule-design topic

Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集

PaddlePaddle

MoFlow: an invertible flow model for generating molecular graphs

calvin-zcx

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

futianfan

Implementation of the algorithm detailed in paper "Evolutionary design of molecules based on deep learning and a genetic algorithm"

lucidrains