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20 search results found

Molecule Generation ⭐ 229

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

Reinvent4 ⭐ 150

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

Posebusters ⭐ 99

Plausibility checks for generated molecule poses.

Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (ICML 2022)

Data_efficient_grammar ⭐ 72

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

Reinforced Genetic Algorithm ⭐ 46

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

Posecheck ⭐ 40

Pose checks for 3D Structure-based Drug Design methods

Geometric Latent Diffusion Models for 3D Molecule Generation

Rlmolecule ⭐ 25

A reinforcement learning library for material and molecule optimization

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

Reinvent Randomized ⭐ 20

Recurrent Neural Network using randomized SMILES strings to generate molecules

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

CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)

Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967

Paccmann_chemistry ⭐ 11

Generative models of chemical data for PaccMann^RL

MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation

Paccmann_generator ⭐ 6

Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).

RGCVAE: Relational Graph Conditioned Variational Autoencoder for Molecule Design

Adversarial Learned Molecular Graph Inference and Generation

Molecular_synthesis_and_reconstruction ⭐ 5

Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction

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1-20 of 20 search results

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