molecular-generation

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

Molecular Generation by Fast Assembly of SMILES Fragments

Lo-Hi Splitter for Modern Splits of Molecular Datasets

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

[ACL 2026] A collection of AWESOME things about LLM-Centric-Molecular-Discovery

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

A 3D Molecular Generation Framework for Data-driven Molecular Applications.

Official code for "Flatten Graphs as Sequences: Transformers are scalable graph generators" (NeurIPS 2025)

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

Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and MOSES-style metrics.

Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.

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

Auditable generation and multi-objective triage of structurally diverse, drug-like molecules with RDKit.

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.

[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.

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

Agent skill for choosing small-molecule design tools for molecular generation, synthesis planning, docking, and property prediction.

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

Research workbench for molecular generation, structure-based virtual screening and membrane-protein modeling, with traceable workflows and a local web UI. Source-available; noncommercial license.