2 papers
physics.chem-ph2019
Prediction of the Atomization Energy of Molecules Using Coulomb Matrix and Atomic Composition in a Bayesian Regularized Neural Networks
Alain Tchagang, Julio Valdés
Exact calculation of electronic properties of molecules is a fundamental step for intelligent and rational compounds and materials design. The intrinsically graph-like and non-vect…
quant-ph2019
Discrete Fourier Transform Improves the Prediction of the Electronic Properties of Molecules in Quantum Machine Learning
Alain Tchagang, Julio Valdés
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs…