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9 results in Authors: Yi-Fan Hou

Organic Chemistry

Working Paper

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Yi-Fan Hou, Quanhao Zhang, Pavlo O. Dral

Version 3 posted 20 June 2024

450

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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

772

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Theoretical and Computational Chemistry

Working Paper

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral

Version 2 posted 17 September 2024

400

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Theoretical and Computational Chemistry

Working Paper

Explicit learning of derivatives with the KREG and pKREG models on the example of accurate representation of molecular potential energy surfaces

Yi-Fan Hou, Fuchun Ge, Pavlo O. Dral

Version 1 posted 20 October 2022

440

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Citations

Organic Chemistry

Working Paper

Synthesis and chiral resolution of a triply twisted Möbius carbon nanobelt

Wei Fan, Toshiya Fukunaga, Shaofei Wu, Yi Han, Qifeng Zhou, Jinyi Wang, Zhengtao Li, Xudong Hou, Haipeng Wei, Yong Ni, Hiroyuki Isobe, Jishan Wu

Version 1 posted 15 November 2022

3,218

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Citations

Organic Chemistry

Working Paper

Facile Synthesis and Chiral Resolution of Expanded Helicenes with up to 35 cata-Fused Benzene Rings

Gui-Fei Huo, Toshiya M. Fukunaga, Xudong Hou, Yi Han, Wei Fan, Shaofei Wu, Hiroyuki Isobe, Jishan Wu

Version 1 posted 12 December 2022

711

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Theoretical and Computational Chemistry

Working Paper

Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models

Yi-Fan Hou, Cheng Wang, Pavlo O. Dral

Version 1 posted 08 November 2024

164

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Theoretical and Computational Chemistry

Working Paper

Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations

Yaohuang Huang, Yi-Fan Hou, Pavlo O. Dral

Version 1 posted 19 November 2024

163

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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

197

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9 results in Yi-Fan Hou in Authors: Yi-Fan Hou

Surprising new dynamics phenomena in Diels–Alder reaction of C60 uncovered with AI

Universal and Updatable Artificial Intelligence-Enhanced Quantum Chemical Foundational Models

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

Explicit learning of derivatives with the KREG and pKREG models on the example of accurate representation of molecular potential energy surfaces

Synthesis and chiral resolution of a triply twisted Möbius carbon nanobelt

Facile Synthesis and Chiral Resolution of Expanded Helicenes with up to 35 cata-Fused Benzene Rings

Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models

Active delta-learning for fast construction of interatomic potentials and stable molecular dynamics simulations

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

9 results in Authors: Yi-Fan Hou