[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.
mirror of Open Molecule Generator from https://git.code.sf.net/p/openmg/code
Agent skill for choosing small-molecule design tools for molecular generation, synthesis planning, docking, and property prediction.
Official implementation of "Navigating the Fragrance space Via Graph Generative Models And Predicting Odors". This repo is for generative models for designing odor molecules
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