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

Plausibility checks for generated molecule poses.

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

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

Geometric Latent Diffusion Models for 3D Molecule Generation

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

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

Official repository for MolCRAFT series

[Briefings In Bioinformatics] DrugAssist: A Large Language Model for Molecule Optimization

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

Pose checks for 3D Structure-based Drug Design methods

Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)

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

Recurrent Neural Network using randomized SMILES strings to generate molecules

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

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

Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"

A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN

Official repository for "Categorical Normalizing Flows via Continuous Transformations"

Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"