Search

Theoretical and Computational Chemistry

Working Paper

Assessing Methods and Obstacles in Chemical Space Exploration

Shawn Reeves, Benjamin DiFrancesco, Vijay Shahani, Stephen S. MacKinnon, Andreas Windemuth, Andrew E. Brereton

Version 3 posted 23 October 2020

692

Downloads

Theoretical and Computational Chemistry

Working Paper

Illuminating Elite Patches of Chemical Space

Jonas Verhellen, Jeriek Van den Abeele

Version 1 posted 06 July 2020

594

Downloads

Theoretical and Computational Chemistry

Working Paper

Populating Chemical Space with Peptides using a Genetic Algorithm

Alice Capecchi, Alain Zhang, Jean-Louis Reymond

Version 2 posted 09 December 2019

777

Downloads

Biological and Medicinal Chemistry

Working Paper

Navigating a 1E+60 Chemical Space

Markus Orsi, Jean-Louis Reymond

Version 1 posted 03 June 2024

546

Downloads

Catalysis

Working Paper

Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler-Natta Catalysts Based on Non-Empirical Structural Determination

João Marcos da Silveira, Hiroki Chikuma, Gentoku Takasao, Toru Wada, Patchanee Chammingkwan, Toshiaki Taniike

Version 1 posted 05 December 2023

174

Downloads

Theoretical and Computational Chemistry

Working Paper

Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions

Julius Seumer, Jan H. Jensen

Version 2 posted 13 May 2024

687

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

Jack Miller, Jorge Galvez Vallejo, Giuseppe Maria Junior Barca

Version 2 posted 17 October 2023

278

Downloads

Theoretical and Computational Chemistry

Working Paper

Crossover Operators for Molecular Graphs with an Application to Virtual Drug Screening

Nico Domschke, Bruno Schmidt, Thomas Gatter, Richard Golnik, Paul Eisenhuth, Fabian Liessmann, Jens Meiler, Peter F Stadler

Version 1 posted 17 September 2024

105

Downloads

Physical Chemistry

Working Paper

Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization

Luca Schaufelberger, J. Terence Blaskovits, Rubén Laplaza, Kjell Jorner, Clemence Corminboeuf

Version 1 posted 07 August 2024

290

Downloads

Earth, Space, and Environmental Chemistry

Working Paper

Optimizing continuous monitoring sensor placement on oil and gas sites

Meng Jia, Troy Sorensen, Dorit Hammerling

Version 1 posted 28 August 2024

126

Downloads

Refine Search

32 results in Genetic algorithm in Keywords: Genetic algorithm

Assessing Methods and Obstacles in Chemical Space Exploration

Illuminating Elite Patches of Chemical Space

Populating Chemical Space with Peptides using a Genetic Algorithm

Navigating a 1E+60 Chemical Space

Deciphering the Role of Internal Donors in Shaping Heterogeneous Ziegler-Natta Catalysts Based on Non-Empirical Structural Determination

Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions

CONQUEST: Conformer-generator via Quantum Electronic Structure Torsions

Crossover Operators for Molecular Graphs with an Application to Virtual Drug Screening

Inverse Design of Singlet Fission Materials with Uncertainty-Controlled Genetic Optimization

Optimizing continuous monitoring sensor placement on oil and gas sites

32 results in Keywords: Genetic algorithm