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

Lo-Hi Splitter for Modern Splits of Molecular Datasets

Molecular Generation by Fast Assembly of SMILES Fragments

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

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

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

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

A curated list of awesome Molecular Modeling And Drug Discovery 🔥

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.

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

[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.

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