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)

[Briefings In Bioinformatics] 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

Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"

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"

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

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

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"

Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)

A reinforcement learning library for material and molecule optimization