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Formation Energy

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DScribe: Library of Descriptors for Machine Learning in Materials Science

18 Apr 2019

DScribe is a software package for machine learning that provides popular feature transformations ("descriptors") for atomistic materials simulations.

FORMATION ENERGY

Learning formation energy of inorganic compounds using matrix variate deep Gaussian process

22 Dec 2018

In this paper, we propose a deep Gaussian process based approach to develop an emulator for quantum calculations.

FORMATION ENERGY

Steerable Wavelet Scattering for 3D Atomic Systems with Application to Li-Si Energy Prediction

21 Nov 2018

Here this approach is extended for general steerable wavelets which are equivariant to translations and rotations, resulting in a sparse model of the target function.

FORMATION ENERGY REGRESSION