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6 results in Authors: Tzuhsiung Yang

Theoretical and Computational Chemistry

Working Paper

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Wujie Wang, Tzuhsiung Yang, William Harris, Rafael Gomez-Bombarelli

Version 1 posted 18 May 2020

427

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Theoretical and Computational Chemistry

Working Paper

Inverse Design of Ligands Using A Deep Generative Model Semi-supervised by A Data-driven Ligand Field Strength Metric

Zhi-Hang Lee, Po Chuan Lin, Tzuhsiung Yang

Version 2 posted 03 March 2023

271

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Theoretical and Computational Chemistry

Working Paper

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Jon Paul Janet, Chenru Duan, Tzuhsiung Yang, Aditya Nandy, Heather Kulik

Version 2 posted 15 May 2019

1,745

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Citations

Theoretical and Computational Chemistry

Working Paper

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Michael Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather Kulik

Version 1 posted 21 February 2020

743

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Theoretical and Computational Chemistry

Working Paper

A Joint Semi-Supervised Variational Autoencoder and Transfer Learning Model for Designing Molecular Transition Metal Complexes

Zhi-Hang Lee, Yu-Ting Chen, Hao-Ting Chang, Tzuhsiung Yang

Version 2 posted 12 September 2023

284

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Inorganic Chemistry

Working Paper

Reversible O–O Bond Scission and O2 evolution at MOF-supported Tetramanganese Clusters

Xin He, Tzuhsiung Yang, Andrei Iliescu, Maxx Arguilla, Tianyang Chen, Heather Kulik, Mircea Dinca

Version 1 posted 06 July 2022

695

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6 results in Tzuhsiung Yang in Authors: Tzuhsiung Yang

Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Inverse Design of Ligands Using A Deep Generative Model Semi-supervised by A Data-driven Ligand Field Strength Metric

A Quantitative Uncertainty Metric Controls Error in Neural Network-Driven Chemical Discovery

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

A Joint Semi-Supervised Variational Autoencoder and Transfer Learning Model for Designing Molecular Transition Metal Complexes

Reversible O–O Bond Scission and O2 evolution at MOF-supported Tetramanganese Clusters

6 results in Authors: Tzuhsiung Yang