Search

Theoretical and Computational Chemistry

Working Paper

Giving Attention to Generative VAE Models for De Novo Molecular Design

Orion Dollar, Nisarg Joshi, David A. C. Beck, Jim Pfaendtner

Version 1 posted 08 February 2021

1,285

Downloads

Theoretical and Computational Chemistry

Working Paper

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Maria Korshunova, Niles Huang, Stephen Capuzzi, Dmytro S. Radchenko, Olena Savych, Yuriy S. Moroz, Carrow Wells, Timothy M. Willson, Alexander Tropsha, Olexandr Isayev

Version 1 posted 24 February 2021

1,163

Downloads

4

Citations

Theoretical and Computational Chemistry

Working Paper

Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks

Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida

Version 1 posted 04 April 2022

192

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Practical Notes on Building Molecular Graph Generative Models

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

Version 1 posted 31 August 2020

780

Downloads

Physical Chemistry

Working Paper

Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space

Szabolcs Góger, Leonardo Medrano Sandonas, Carolin Müller, Alexandre Tkatchenko

Version 1 posted 18 May 2023

430

Downloads

Physical Chemistry

Working Paper

Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

Leonardo Medrano Sandonas, Johannes Hoja, Brian G. Ernst, Alvaro Vazquez-Mayagoitia, Robert A. DiStasio Jr., Alexandre Tkatchenko

Version 1 posted 18 October 2021

405

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy

Version 1 posted 05 October 2022

226

Downloads

Biological and Medicinal Chemistry

Working Paper

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

807

Downloads

Organic Chemistry

Working Paper

68 million natural product-like compound database generated via molecular language processing

Dillon Tay Wei Peng, Naythan Yeo Zhen Xi, Krishnan Adaikkappan, Yee Hwee Lim, Shi Jun Ang

Version 1 posted 12 January 2023

547

Downloads

Theoretical and Computational Chemistry

Working Paper

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

540

Downloads

1

Citations

Refine Search

32 results in Molecular Design in Keywords: Molecular Design

Giving Attention to Generative VAE Models for De Novo Molecular Design

A Bag of Tricks for Automated De Novo Design of Molecules with the Desired Properties: Application to EGFR Inhibitor Discovery

Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks

Practical Notes on Building Molecular Graph Generative Models

Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space

Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

68 million natural product-like compound database generated via molecular language processing

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

32 results in Keywords: Molecular Design