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Search results for python molecule generation
molecule-generation
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17 search results found
Molecule Generation
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229
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
Reinvent4
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150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Gdss
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99
Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (ICML 2022)
Posebusters
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99
Plausibility checks for generated molecule poses.
Reinforced Genetic Algorithm
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46
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
Posecheck
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40
Pose checks for 3D Structure-based Drug Design methods
Geoldm
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38
Geometric Latent Diffusion Models for 3D Molecule Generation
Rlmolecule
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25
A reinforcement learning library for material and molecule optimization
Reinvent Randomized
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20
Recurrent Neural Network using randomized SMILES strings to generate molecules
Mimosa
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18
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
Core
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15
CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
Mgvae
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12
Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967
Paccmann_chemistry
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11
Generative models of chemical data for PaccMann^RL
Moldiff
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9
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
Rgcvae
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6
RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design
Paccmann_generator
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6
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
Molecular_synthesis_and_reconstruction
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5
Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
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