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Shi Jun Ang

4 results in Authors: Shi Jun Ang

Theoretical and Computational Chemistry

Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Shi Jun Ang, Wujie Wang, Daniel Schwalbe-Koda, Simon Axelrod, Rafael Gomez-Bombarelli

Version 2 posted 23 April 2020

1,990

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Biological and Medicinal Chemistry

Composite Machine Learning Strategy for Natural Products Taxonomical Classification and Structural Insights

Qisong Xu, Alan Tan, Liangfeng Guo, Yee Hwee Lim, Dillon Tay, Shi Jun Ang

Version 1 posted 13 June 2024

179

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Organic Chemistry

68 million natural product-like compound database generated via molecular language processing

Dillon Tay Wei Peng, Naythan Yeo Zhen Xi, Krishnan Adaikkappan, Yee Hwee Lim, Shi Jun Ang

Version 1 posted 12 January 2023

547

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Theoretical and Computational Chemistry

Benchmarking tandem mass spectra of small natural product molecules via ab initio molecular dynamics

Naythan Yeo, Dillon Tay, Shi Jun Ang

Version 1 posted 28 March 2023

301

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