Search

Theoretical and Computational Chemistry

Working Paper

Large Language Models as Molecular Design Engines

Debjyoti Bhattacharya, Harrison Cassady, Michael Hickner, Wesley Reinhart

Version 3 posted 29 August 2024

1,255

Downloads

Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

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

Version 1 posted 24 August 2020

2,640

Downloads

1

Citations

Organic Chemistry

Working Paper

Inducing Social Self-Sorting in Organic Cages to Tune the Shape of the Internal Cavity

Valentina Abet, Filip Szczypiński, Marc Little, Valentina Santolini, Christopher D. Jones, Robert Evans, Craig Wilson, Xiaofeng Wu, Michael Thorne, Michael J. Bennison, Peng Cui, Andrew I. Cooper, Kim Jelfs, Anna Slater

Version 1 posted 26 May 2020

750

Downloads

Theoretical and Computational Chemistry

Working Paper

Penalized Variational Autoencoder for Molecular Design

Sadegh Mohammadi, Bing O'Dowd, Christian Paulitz-Erdmann, Linus Goerlitz

Version 2 posted 12 April 2019

1,806

Downloads

6

Citations

Organic Chemistry

Working Paper

Organic Cage Dumbbells

Rebecca L. Greenaway, Valentina Santolini, Filip Szczypiński, Michael J. Bennison, Marc A. Little, Kim Jelfs, Andrew I. Cooper

Version 2 posted 18 December 2019

1,066

Downloads

Biological and Medicinal Chemistry

Working Paper

Automated Design of Macrocycles for Therapeutic Applications: from Small Molecules to Peptides and Proteins

Daniel Sindhikara, Michael Wagner, Paraskevi Gkeka, Stefan Guessregen, Garima Tiwari, Gerhard Hessler, Engin Yapici, Ziyu Li, Andreas Evers

Version 1 posted 13 July 2020

943

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

413

Downloads

1

Citations

Organic Chemistry

Working Paper

Concealed antiaromaticity

Florian Glöcklhofer

Version 2 posted 23 February 2023

1,372

Downloads

5

Citations

Organic Chemistry

Working Paper

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, Renana Gershoni-Poranne

Version 1 posted 25 May 2022

692

Downloads

3

Citations

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

1,175

Downloads

4

Citations

Refine Search

33 results in Molecular design in Keywords: Molecular design

Large Language Models as Molecular Design Engines

Graph Networks for Molecular Design

Inducing Social Self-Sorting in Organic Cages to Tune the Shape of the Internal Cavity

Penalized Variational Autoencoder for Molecular Design

Organic Cage Dumbbells

Automated Design of Macrocycles for Therapeutic Applications: from Small Molecules to Peptides and Proteins

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

Concealed antiaromaticity

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

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

33 results in Keywords: Molecular design