Tsz Wai Ko

1. Neural Network Potentials: A Concise Overview of Methods
   2021/07/08 by Emir Kocer, Tsz Wai Ko, Kocer, Emir +3 · 16 citations
   Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Electrochemical Analysis and Applications
2. Robust Training of Machine Learning Interatomic Potentials with Dimensionality Reduction and Stratified Sampling
   2023/07/24 by Ji Qi, Tsz Wai Ko, Qi, Ji +7 · 12 citations
   Chemistry · Materials Science · #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography
3. A Foundational Potential Energy Surface Dataset for Materials
   2025/03/06 by Aaron D. Kaplan, Runze Liu, Kaplan, Aaron D. +15 · 19 citations
   Materials Science · Physics and Astronomy · Chemistry · #Machine Learning in Materials Science #Quantum many-body systems #Advanced Physical and Chemical Molecular Interactions
4. Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
   2025/01/01 by Igor Poltavsky, Anton Charkin-Gorbulin, Mirela Puleva +23 · 1 voice · 5 citations
   Materials Science · Computer Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Nuclear Materials and Properties
5. Data-Efficient Construction of High-Fidelity Graph Deep Learning Interatomic Potentials
   2024/09/02 by Tsz Wai Ko, Shyue Ping Ong, Ko, Tsz Wai +1 · 3 citations
   Computer Science · #Advanced Graph Neural Networks #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
6. Iterative charge equilibration for fourth-generation high-dimensional neural network potentials
   2025/02/11 by Emir Kocer, Kocer, Emir, Andreas Singraber +11 · 3 citations
   Computer Science · Physics and Astronomy · #FOS: Physical sciences #Machine Learning and ELM #Materials Science (cond-mat.mtrl-sci) #Quantum Computing Algorithms and Architecture #Quantum and electron transport phenomena