Korea University

About: Korea University is a education organization based out in Seoul, South Korea. It is known for research contribution in the topics: Population & Catalysis. The organization has 39756 authors who have published 82424 publications receiving 1860927 citations. The organization is also known as: Bosung College & Bosung Professional College.

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

Abstract: The accurate and reliable prediction of properties of molecules typically requires computationally intensive quantum-chemical calculations. Recently, machine learning techniques applied to ab initio calculations have been proposed as an efficient approach for describing the energies of molecules in their given ground-state structure throughout chemical compound space (Rupp et al. Phys. Rev. Lett. 2012, 108, 058301). In this paper we outline a number of established machine learning techniques and investigate the influence of the molecular representation on the methods performance. The best methods achieve prediction errors of 3 kcal/mol for the atomization energies of a wide variety of molecules. Rationales for this performance improvement are given together with pitfalls and challenges when applying machine learning approaches to the prediction of quantum-mechanical observables.

Renewable and metal-free carbon nanofibre catalysts for carbon dioxide reduction

Abstract: The efficient catalysis of the electrochemical reduction of carbon dioxide is an important industrial process, usually performed by noble metal catalysts. Here the authors report a metal-free carbon nanofibre-based catalyst operating with a negligible overpotential, high current density and long-term stability.

Elliptic flow of identified hadrons in [formula presented] collisions at [formula presented]

Abstract: The anisotropy parameter (v(2)), the second harmonic of the azimuthal particle distribution, has been measured with the PHENIX detector in Au+Au collisions at roots(NN)=200 GeV for identified and inclusive charged particle production at central rapidities (eta 2 GeV/c, in marked contrast to the predictions of a hydrodynamical model. A quark-coalescence model is also investigated.