title: Mapping and classifying molecules from a high-throughput structural database.
abstract: High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from computational searches, as well as the agglomeration of data of heterogeneous provenance leads to considerable challenges when it comes to navigating the database, representing its structure at a glance, understanding structure-property relations, eliminating duplicates and identifying inconsistencies. Here we present a case study, based on a data set of conformers of amino acids and dipeptides, of how machine-learning techniques can help addressing these issues. We will exploit a recently-developed strategy to define a metric between structures, and use it as the basis of both clustering and dimensionality reduction techniques-showing how these can help reveal structure-property relations, identify outliers and inconsistent structures, and rationalise how perturbations (e.g. binding of ions to the molecule) affect the stability of different conformers.
authors.affiliation: National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland.|Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
authors.forename: Sandip
authors.identifier: 0000-0001-8434-3497
authors.initials: S
authors.lastname: De
authors.affiliation: National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland.|Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
authors.forename: Felix
authors.initials: F
authors.lastname: Musil
authors.affiliation: Theory Department of the Fritz Haber Institute, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany.
authors.forename: Teresa
authors.initials: T
authors.lastname: Ingram
authors.affiliation: Theory Department of the Fritz Haber Institute, Faradayweg 4-6, 14195 Berlin-Dahlem, Germany.
authors.forename: Carsten
authors.initials: C
authors.lastname: Baldauf
authors.affiliation: National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland.|Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
authors.forename: Michele
authors.initials: M
authors.lastname: Ceriotti