MLatom: A program package for quantum chemical research assisted by machine learning - Dral, Pavlo O. (Journal of computational chemistry, 2019)
Keywords: Algorithms; Artificial intelligence; Computer memory; Computer simulation; Fortran; kernel ridge regression; Kernels; Linear algebra; Machine learning; Mathematical analysis; molecular descriptor; Organic chemistry; Python; Quantum chemistry; sampling; Vectors (mathematics); sampling; quantum chemistry; molecular descriptor; machine learning; Fortran; Python; kernel ridge regression