molecule-generation topic

Recurrent Neural Network using randomized SMILES strings to generate molecules

undeadpixel

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

microsoft

[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation

gmh14

MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')

futianfan

Official repository for "Categorical Normalizing Flows via Continuous Transformations"

phlippe

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

futianfan

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

MolecularAI

Molecular SMILE generation with recurrent neural networks

Lleyton-Ariton

Pose checks for 3D Structure-based Drug Design methods

cch1999

Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)

SeonghwanSeo