There are 5 repositories under molecule-generation topic.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
Plausibility checks for generated molecule poses.
Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
Official Code Repository for the paper "Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations" (ICML 2022)
DrugAssist: A Large Language Model for Molecule Optimization
[ICLR 2022] Data-Efficient Graph Grammar Learning for Molecular Generation
Recurrent Neural Network using randomized SMILES strings to generate molecules
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
Official repository for "Categorical Normalizing Flows via Continuous Transformations"
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
A reinforcement learning library for material and molecule optimization
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model
Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.
Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967
Molecular SMILE generation with recurrent neural networks
[NeurIPS'23] Source code of "Data-Centric Learning from Unlabeled Graphs with Diffusion Model": A data-centric transfer learning framework with diffusion model on graphs.
Generative models of chemical data for PaccMann^RL
Implementation of "Learning Deep Generative Models"
Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
Conditional Constrained Graph Variational Autoencoders (CCGVAE) for Molecule Design
[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
[ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
Comparisons of Drug Generation Models