molecule-design

There are 0 repository under molecule-design topic.

PaddlePaddle / PaddleHelix
Bio-Computing Platform Featuring Large-Scale Representation Learning and Multi-Task Deep Learning “螺旋桨”生物计算工具集
biocomputing ddi deeplearning dti graph-networks machine-learning molecule-design ppi protein-design protein-docking protein-folding protein-structure-prediction representation-learning rna-structure-prediction self-supervised-learning
Language:Python 1082
calvin-zcx / moflow
MoFlow: an invertible flow model for generating molecular graphs
molecular-graphs graph-generative-model molecule-design optimize-existing-molecules moflow
Language:Python 143
futianfan / DST
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
molecule-gene cheminformatics graph-neural-networks drug-discovery drug-design denovo-design differentiable molecule molecule-design molecule-generation
Language:Python 30
lucidrains / evolutionary-design-molecules
Implementation of the algorithm detailed in paper "Evolutionary design of molecules based on deep learning and a genetic algorithm"
artificial-intelligence genetic-algorithms neural-networks molecule-design
Language:Python 23
grimmlab / graphxform
Official code for the paper "GraphXForm: Graph transformer for computer-aided molecular design"
drug-design gumbeldore molecule-design self-improvement solvent-design
Language:Python 10