The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.

[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback

Molecular Generation by Fast Assembly of SMILES Fragments

Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".

A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.

GenUI frontend application. It provides a GUI to the GenUI REST API web services.

Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction

Code for the paper "FAME: Fragment-based Conditional Molecular Generation for Phenotypic Drug Discovery", published on SDM 2022.

Lo-Hi Splitter for Modern Splits of Molecular Datasets

mirror of Open Molecule Generator from https://git.code.sf.net/p/openmg/code

A curated list of awesome Molecular Modeling And Drug Discovery 🔥

[NeurIPS 2024] Official impl. of "Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability". An automated screening pipeline leveraging hybridization of generative AI and evolutionary optimization for pharmaceutical co-crystal design.