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6 results in Authors: Yuxinxin Chen

Theoretical and Computational Chemistry

Review

Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials

Arif Ullah, Yuxinxin Chen, Pavlo O. Dral

Version 2 posted 16 October 2024

445

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Theoretical and Computational Chemistry

Working Paper

All-in-one foundational models learning across quantum chemical levels

Yuxinxin Chen, Pavlo O. Dral

Version 1 posted 18 September 2024

269

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Theoretical and Computational Chemistry

Working Paper

The best DFT functional is the ensemble of functionals

Yuting Rui, Yuxinxin Chen, Elena Ivanova, Ireneusz Grabowski, Pavlo O. Dral

Version 1 posted 19 July 2024

810

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Theoretical and Computational Chemistry

Working Paper

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Yuxinxin Chen, Yi-Fan Hou, Olexandr Isayev, Pavlo O. Dral

Version 2 posted 04 November 2024

646

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Theoretical and Computational Chemistry

Working Paper

Towards Accurate and Efficient Anharmonic Vibrational Frequencies with the Universal Interatomic Potential ANI-1ccx-gelu and Its Fine-Tuning

Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou, Fuchun Ge, Peikun Zheng, Pavlo O. Dral

Version 1 posted 09 October 2024

155

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Theoretical and Computational Chemistry

Working Paper

AIQM2: Better Reaction Simulations with the 2nd Generation of General-Purpose AI-enhanced Quantum Mechanical Method

Yuxinxin Chen, Pavlo O. Dral

Version 1 posted 08 October 2024

274

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6 results in Yuxinxin Chen in Authors: Yuxinxin Chen

Molecular Quantum Chemical Data Sets and Databases for Machine Learning Potentials

All-in-one foundational models learning across quantum chemical levels

The best DFT functional is the ensemble of functionals

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Towards Accurate and Efficient Anharmonic Vibrational Frequencies with the Universal Interatomic Potential ANI-1ccx-gelu and Its Fine-Tuning

AIQM2: Better Reaction Simulations with the 2nd Generation of General-Purpose AI-enhanced Quantum Mechanical Method

6 results in Authors: Yuxinxin Chen