Predicting the Stereoselectivity of Chemical Transformations by Machine Learning

Justin Li, Zhang Da-kang, Yifei Wang, Christopher Ye, Hao Xu, Pengyu Hong

Type: Preprint

Publication Date: 2021-01-01

Citations: 1

DOI: https://doi.org/10.48550/arxiv.2110.05671

View Publication

Locations

arXiv (Cornell University) - View
DataCite API - View

Similar Works

Action	Title	Year	Authors
+	Holistic chemical evaluation reveals pitfalls in reaction prediction models	2023	Victor Sabanza Gil Andres M. Bran Malte Franke Rémi Schlama Jeremy S. Luterbacher Philippe Schwaller
+	Quantitative Prediction on the Enantioselectivity of Multiple Chiral Iodoarene Scaffolds Based on Whole Geometry	2021	Prema Dhorma Lama Surendra Kumar Kang Kim Sang-Jin Ahn Mi‐Hyun Kim
+ PDF Chat	Quantitative Prediction on the Enantioselectivity of Multiple Chiral Iodoarene Scaffolds Based on Whole Geometry	2021	Prema Dhorma Lama Surendra Kumar Kang Kim Sang‐Jin Ahn Mi‐Hyun Kim
+	Relative Generality and Risk: Quantitative Measures For Broad Catalyst Success	2024	Michal Sanocki H Russell Jasemine Handjaya Jolene P. Reid
+ PDF Chat	Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models	2024	Songtao Liu Hanjun Dai Yue Zhao Peng Liu
+	A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges	2023	Ziqiao Meng Peilin Zhao Yang Yu Irwin King
+	A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges	2023	Ziqiao Meng Peilin Zhao Yu Yang Irwin King
+	Unassisted Noise Reduction of Chemical Reaction Data Sets	2021	Alessandra Toniato Philippe Schwaller Antonio Cardinale Joppe Geluykens Teodoro Laino
+	Unassisted Noise Reduction of Chemical Reaction Data Sets	2021	Alessandra Toniato Philippe Schwaller Antonio Cardinale Joppe Geluykens Teodoro Laino
+	Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems	2021	John A. Keith Valentín Vassilev-Galindo Bingqing Cheng Stefan Chmiela Michael Gastegger Klaus‐Robert Müller Alexandre Tkatchenko
+ PDF Chat	Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset	2024	Joonyoung F. Joung Mun Hong Fong Jihye Roh Zhengkai Tu John Bradshaw Connor W. Coley
+ PDF Chat	Retrosynthesis prediction enhanced by in-silico reaction data augmentation	2024	Yi Yang Xu Zhang Yiming Mo Wenguan Wang
+	Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation.	2018	Philippe Schwaller Teodoro Laino Théophile Gaudin Peter Bolgar Costas Bekas Alpha A. Lee
+	MetaRF: Differentiable Random Forest for Reaction Yield Prediction with a Few Trails	2022	Kexin Chen Guangyong Chen Junyou Li Yuansheng Huang Pheng‐Ann Heng
+ PDF Chat	Retrosynthesis prediction enhanced by in-silico reaction data augmentation	2024	Xu Zhang Yiming Mo Wenguan Wang Yi Yang
+	Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction	2019	Philippe Schwaller Teodoro Laino Théophile Gaudin Peter Bolgar Costas Bekas Alpha A. Lee
+	Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction	2019	Philippe Schwaller Teodoro Laino Théophile Gaudin Peter Bolgar Christopher A. Hunter Costas Bekas Alpha A. Lee
+	FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise	2023	Rebecca M. Neeser Bruno E. Correia Philippe Schwaller
+	A Machine Learning and Explainable AI Framework Tailored for Unbalanced Experimental Catalyst Discovery	2024	Parastoo Semnani Mihail Bogojeski Florian Bley Zizheng Zhang Qiong Wu Thomas Kneib Jan Herrmann Christoph Weisser F. Patcas Klaus‐Robert Mueller
+ PDF Chat	Learning Chemical Reaction Representation with Reactant-Product Alignment	2024	Kaipeng Zeng Xianbin Liu Zihan Zhang Xiaokang Yang Yaohui Jin Yanyan Xu

Works That Cite This (0)

Action	Title	Year	Authors

Works Cited by This (1)

Action	Title	Year	Authors
+	Regression Shrinkage and Selection Via the Lasso	1996	Robert Tibshirani