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molecule-design

Here are 4 public repositories matching this 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

machine-learning ddi deeplearning representation-learning ppi rna-structure-prediction protein-design dti protein-folding protein-structure-prediction biocomputing self-supervised-learning graph-networks protein-docking molecule-design

Updated Nov 8, 2024
Python

calvin-zcx / moflow

MoFlow: an invertible flow model for generating molecular graphs

molecular-graphs graph-generative-model molecule-design optimize-existing-molecules moflow

Updated Mar 14, 2023
Python

futianfan / DST

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

cheminformatics molecule drug-discovery drug-design differentiable graph-neural-networks denovo-design molecule-generation molecule-design molecule-gene

Updated Jul 17, 2023
Python

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 neural-networks genetic-algorithms molecule-design

Updated Dec 15, 2023
Python

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