Search

Categories

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Keywords

Generative models

Authors

3 results in Keywords: Generative models

Theoretical and Computational Chemistry

Cost-Efficient Evaluation of Molecular Generative Models' Generalizability in de. novo. Drug Design via a Double-Parameter Mathematical Framework

Jie Zhang, Zhilian Dai, Yangyang Deng, PENG GAO

Version 1 posted 02 January 2025

94

Downloads

Theoretical and Computational Chemistry

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Tagir Akhmetshin, Arkadii Lin, Daniyar Mazitov, Evgenii Ziaikin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 06 December 2021

555

Downloads

1

Citations

Theoretical and Computational Chemistry

Construction of order-independent molecular fragments space with vector quantised graph autoencoder

Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek

Version 1 posted 18 April 2023

410

Downloads