Search

7 results in Keywords: reaction templates

Theoretical and Computational Chemistry

Working Paper

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 31 March 2020

791

Downloads

Citations

Organic Chemistry

Working Paper

Data-driven Reaction Template Fingerprints

Anubhab Chakraborty, Amol Thakkar, Alain C. Vaucher, Teodoro Laino

Version 1 posted 22 November 2022

472

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

Jan Patrick Unsleber

Version 2 posted 19 April 2023

497

Downloads

Theoretical and Computational Chemistry

Working Paper

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Esther Heid, Jiannan Liu, Andrea Aude, William H. Green

Version 1 posted 29 September 2021

439

Downloads

Theoretical and Computational Chemistry

Working Paper

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 07 February 2020

1,017

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

Christos Kannas, Amol Thakkar, Esben Bjerrum, Samuel Genheden

Version 2 posted 19 August 2022

1,678

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version 2 posted 23 September 2021

457

Downloads

Search

Refine Search

7 results in reaction templates in Keywords: reaction templates

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Data-driven Reaction Template Fingerprints

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application

On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

7 results in Keywords: reaction templates