[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.
Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.
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
Official implementation of "Navigating the Fragrance space Via Graph Generative Models And Predicting Odors". This repo is for generative models for designing odor molecules
Agent skill for choosing small-molecule design tools for molecular generation, synthesis planning, docking, and property prediction.
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