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)

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

Official repository for MolCRAFT series

[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

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

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

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm

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

Official repository for "Categorical Normalizing Flows via Continuous Transformations"

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

This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.

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