arXiv subjects

Luca Cibinel

Publications and source records attributed to Luca Cibinel.

2 recordsLinked to original sources

arXiv2026

tmQM-RDF Dataset: a Knowledge Graph Representing Transition Metal Complexes

Transition Metal Complexes (TMCs) have wide-ranging practical utility in chemistry, with possible applications that range from catalysis to medicinal chemistry. The study of TMCs and their properties is thus a field rich with potential, one in which machine learning and computational approaches can offer a substantial aid. For this reason, appropriate and accessible datasets, collecting a wide range of information, are required in order to facilitate the effective analysis and investigation of such compounds. This paper contributes to the data modelling effort via the introduction of the transition metal quantum mechanics RDF (tmQM-RDF) dataset, a knowledge graph constructed using the Resource Description Framework (RDF) vocabulary which collects rich and detailed descriptions of approximately 50k TMCs. These descriptions are both qualitative and quantitative in nature, encompassing the compositional nature of TMCs in terms of their constituting ligands, as well as the entirety of their molecular graphs. An example of the power of the proposed representation is presented, showcasing how the information available in tmQM-RDF can be exploited for TMC manipulation tasks, achieving promising performance even with relatively simple probabilistic models.

physics.chem-ph↗

arXiv2024

A unified approach to penalized likelihood estimation of covariance matrices in high dimensions

We consider the problem of estimation of a covariance matrix for Gaussian data in a high dimensional setting. Existing approaches include maximum likelihood estimation under a pre-specified sparsity pattern, l_1-penalized loglikelihood optimization and ridge regularization of the sample covariance. We show that these three approaches can be addressed in an unified way, by considering the constrained optimization of an objective function that involves two suitably defined penalty terms. This unified procedure exploits the advantages of each individual approach, while bringing novelty in the combination of the three. We provide an efficient algorithm for the optimization of the regularized objective function and describe the relationship between the two penalty terms, thereby highlighting the importance of the joint application of the three methods. A simulation study shows how the sparse estimates of covariance matrices returned by the procedure are stable and accurate, both in low and high dimensional settings, and how their calculation is more efficient than existing approaches under a partially known sparsity pattern. An illustration on sonar data shows is presented for the identification of the covariance structure among signals bounced off a certain material. The method is implemented in the publicly available R package gicf.

stat.ME↗