/tools/fragment-based-dgm

fragment-based-dgm

marcopodda/fragment-based-dgm

GitHub
generationtoolsmall-molecule
67 stars11 forksPythonAdded February 5, 2026
summary

This repository contains code for a deep generative model aimed at generating molecular fragments, as presented in the AISTATS 2020 paper. It includes functionalities for data preprocessing, model training, sampling, and postprocessing, making it a useful tool for molecular design.

description

Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)

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