Yi-Fan Hou

13PUBLICATIONS
19CO-AUTHORS
Modelling and simulationSemi- and unsupervised learningNanoelectromechanical systemsTheoretical quantum chemistryChemical and thermal processes in energy and combustion
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Publications (13)

|Jun 22, 2026
Aitomia: An Agentic Framework for AI-Driven Atomistic and Quantum Chemical Simulations.

|Feb 14, 2026
AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements.

Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk

|Nov 03, 2025
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors.

Jakub Martinka, Lina Zhang, Yi-Fan Hou

|Apr 14, 2025
Accurate and Affordable Simulation of Molecular Infrared Spectra with AIQM Models.

Yi-Fan Hou, Cheng Wang, Pavlo O Dral

|Jan 03, 2025
ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies.

Seyedeh Fatemeh Alavi, Yuxinxin Chen, Yi-Fan Hou

|Oct 03, 2024
Surprising Dynamics Phenomena in the Diels-Alder Reaction of C60 Uncovered with AI.

Yi-Fan Hou, Quanhao Zhang, Pavlo O Dral

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Frequent Collaborators

13 joint publications

Pavlo O Dral

8 joint publications

Fuchun Ge

6 joint publications

Lina Zhang

4 joint publications

Mario Barbatti