AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
-
Updated
Aug 14, 2024 - Python
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.
Geometric Latent Diffusion Models for 3D Molecule Generation
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
Pose checks for 3D Structure-based Drug Design methods
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)
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
[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
Molecular SMILE generation with recurrent neural networks
Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings of ECCB2022.
Add a description, image, and links to the molecule-generation topic page so that developers can more easily learn about it.
To associate your repository with the molecule-generation topic, visit your repo's landing page and select "manage topics."