TY - JOUR

T1 - Wasserstein metric for improved QML with adjacency matrix representations

AU - Caylak, Onur

AU - von Lilienfeld, O. Anatole

AU - Baumeier, Björn

PY - 2020

Y1 - 2020

N2 - We study the Wasserstein metric to measure distances between molecules represented by the atom index dependent adjacency 'Coulomb' matrix, used in kernel ridge regression based supervised learning. Resulting machine learning models of quantum properties, a.k.a. quantum machine learning models exhibit improved training efficiency and result in smoother predictions of energies related to molecular distortions. We first illustrate smoothness for the continuous extraction of an atom from some organic molecule. Learning curves, quantifying the decay of the atomization energy's prediction error as a function of training set size, have been obtained for tens of thousands of organic molecules drawn from the QM9 data set. In comparison to conventionally used metrics (L1 and L2 norm), our numerical results indicate systematic improvement in terms of learning curve off-set for random as well as sorted (by norms of row) atom indexing in Coulomb matrices. Our findings suggest that this metric corresponds to a favorable similarity measure which introduces index-invariance in any kernel based model relying on adjacency matrix representations.

AB - We study the Wasserstein metric to measure distances between molecules represented by the atom index dependent adjacency 'Coulomb' matrix, used in kernel ridge regression based supervised learning. Resulting machine learning models of quantum properties, a.k.a. quantum machine learning models exhibit improved training efficiency and result in smoother predictions of energies related to molecular distortions. We first illustrate smoothness for the continuous extraction of an atom from some organic molecule. Learning curves, quantifying the decay of the atomization energy's prediction error as a function of training set size, have been obtained for tens of thousands of organic molecules drawn from the QM9 data set. In comparison to conventionally used metrics (L1 and L2 norm), our numerical results indicate systematic improvement in terms of learning curve off-set for random as well as sorted (by norms of row) atom indexing in Coulomb matrices. Our findings suggest that this metric corresponds to a favorable similarity measure which introduces index-invariance in any kernel based model relying on adjacency matrix representations.

U2 - 10.1088/2632-2153/aba048

DO - 10.1088/2632-2153/aba048

M3 - Article

VL - 1

JO - Machine Learning: Science and Technology

JF - Machine Learning: Science and Technology

SN - 2632-2153

M1 - 03LT01

ER -