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

Official code repository of CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph

Plausibility checks for generated molecule poses.

Geometric Latent Diffusion Models for 3D Molecule Generation

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

[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models

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')

(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)

Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model

Molecular SMILE generation with recurrent neural networks