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List of works by Kun Yao

Compressing physics with an autoencoder: Creating an atomic species representation to improve machine learning models in the chemical sciences

scientific article published on 01 August 2019

Detection of electron tunneling across plasmonic nanoparticle-film junctions using nitrile vibrations

scientific article

Efficient Exploration of Chemical Space with Docking and Deep Learning

scientific article published on 30 September 2021

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network

scientific article published on 2 June 2017

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks

scientific article published on 26 January 2016

Metadynamics for training neural network model chemistries: A competitive assessment

scientific article published on 01 June 2018

On the border between localization and delocalization: tris(iminoxolene)titanium(iv)

scientific article published on 01 January 2019

The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics.

scientific article

The many-body expansion combined with neural networks.

scientific article

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