Search

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Helen Lai, Christos Kannas, Alan Kai Hassen, Emma Rydholm, Annie Westerlund, Djork-Arné Clevert, Mike Preuss, Samuel Genheden

Version 2 posted 08 October 2024

441

Downloads

Theoretical and Computational Chemistry

Working Paper

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Arihanth Srikar Tadanki, H. Surya Prakash Rao, U. Deva Priyakumar

Version 1 posted 01 July 2024

258

Downloads

Theoretical and Computational Chemistry

Working Paper

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Alan Kai Hassen, Martin Sicho, Yorick J. van Aalst, Mirjam C.W. Huizenga, Darcy N.R. Reynolds, Sohvi Luukkonen, Andrius Bernatavicius, Djork-Arné Clevert, Antonius P.A. Janssen, Gerard J.P. van Westen, Mike Preuss

Version 1 posted 05 March 2024

1,146

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Site-Specific Template Generative Approach for Retrosynthetic Planning

Yu Shee, Haote Li, Pengpeng Zhang, Andrea Nikolic, Sanil Sreekumar, Frédéric Buono, Jinhua Song, Timothy Newhouse, Victor Batista

Version 1 posted 25 April 2024

614

Downloads

Theoretical and Computational Chemistry

Working Paper

Higher-level Strategies for Computer-Aided Retrosynthesis

Jihye Roh, Joonyoung F. Joung, Kevin Yu, Zhengkai Tu, G. Logan Bartholomew, Omar A. Santiago-Reyes, Mun Hong Fong, Richmond Sarpong, Sarah E. Reisman, Connor W. Coley

Version 2 posted 20 February 2025

966

Downloads

Theoretical and Computational Chemistry

Working Paper

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 18 December 2020

1,004

Downloads

1

Citations

Organic Chemistry

Working Paper

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

Yingfu Lin, Zirong Zhang, Babak Mahjour, Di Wang, Rui Zhang, Eunjae Shim, Andrew McGrath, Yuning Shen, Nadia Brugger, Rachel Turnbull, Shashi Jasty, Sarah Trice, Tim Cernak

Version 1 posted 07 August 2020

2,311

Downloads

9

Citations

Theoretical and Computational Chemistry

Working Paper

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

Philip Judson, Wolf Ihlenfeldt, Hitesh Patel, Nadya Tarasova, Marc Nicklaus

Version 1 posted 07 January 2020

738

Downloads

1

Citations

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

823

Downloads

1

Citations

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

1,035

Downloads

1

Citations

Refine Search

47 results in Retrosynthesis in Keywords: Retrosynthesis

MULTI-OBJECTIVE SYNTHESIS PLANNING BY MEANS OF MONTE CARLO TREE SEARCH

Dissecting Errors in Machine Learning for Retrosynthesis: A Granular Metric Framework and Transformer-Based Model for More Informative Predictions

Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

Site-Specific Template Generative Approach for Retrosynthetic Planning

Higher-level Strategies for Computer-Aided Retrosynthesis

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

Adapting CHMTRN (CHeMistry TRaNslator) for a New Use

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

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

47 results in Keywords: Retrosynthesis