4 papers · ranked by Valyu relevance
Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, e.g. through the…
Tagir Akhmetshin, Arkadii Lin, Timur Madzhidov, Alexandre Varnek
Autoencoders represent a promising technique for the inverse quantitative structure-activity relationship (QSAR) task. However, undesirable bias, such as atom ordering, affects the neighbourhood behaviour of autoencoders’ latent space and, consequently, usage of the latent vectors as variables in machine-learning…
Oskar Weser, Björn Hein Hanke, Ricardo Mata
In this work, we present a fully automated method for the construction of chemically meaningful sets of non-redundant internal coordinates (also commonly denoted as Z-matrices) from the cartesian coordinates of a molecular system. Particular focus is placed on avoiding ill-definitions of angles and dihedrals due to…
Oskar Weser, Björn Hein Hanke, Ricardo Mata
In this work, we present a fully automated method for the construction of chemically meaningful sets of non-redundant internal coordinates (also commonly denoted as Z-matrices) from the cartesian coordinates of a molecular system. Particular focus is placed on avoiding ill-definitions of angles and dihedrals due to…