[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.

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".

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

A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.

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

A curated list of awesome Molecular Modeling And Drug Discovery 🔥

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

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

Extensions of DiGress for molecular graph generation with logical constraints, focusing on Lipinski’s Rule of Five.

Code supporting the paper 'Getting Molecules from their Fingerprints: Generative Models vs. Deterministic Enumeration'

Interpretable GNN for Blood-Brain Barrier prediction with molecular generation and structure-activity analysis.

Многомодальная нейросетевая система для предсказания биоактивности молекул и генерации новых структур с заданными свойствами. Проект разработан для поиска потенциальных сокристаллов теофиллина с использованием генеративных моделей и эволюционной оптимизации.

NP-specific chemical language models (NPCLMs) for molecule generation and property prediction using state-space and transformer architectures.