This repository includes main notebook of the code for our MOFs paper

Example scripts using the CSD Python API

NMT based SMILES to IUPAC Translator

Text-Guided Multi-Property Molecular Optimization with a Diffusion Language Model

code for the paper "DiGress: Discrete Denoising diffusion for graph generation"

A Transformer Based VAE Architecture for De Novo Molecular Design

The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"

Uncover meaningful structures of latent spaces learned by generative models with flows!

Graph variational encoders for drug engineering and potentiation

Diffusion-based generative drug-like molecular editing with chemical natural language

CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability

a multi-property optimization method.

Refine https://github.com/lifanchen-simm/transformerCPI/ for large dataset

Directional diffusion models

Data-driven signal detection for unbiased scRNA-seq data analysis

Dataset for testing graph classification algorithms, such as Graph Kernels and Graph Neural Networks.

Source code for KDD 2024 paper "Advancing Molecule Invariant Representation via Privileged Substructure Identification"

De novo drug design with deep interactome learning