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One class classification as a practical approach for accelerating π-π co-crystal discovery.

ABSTRACT: The implementation of machine learning models has brought major changes in the decision-making process for materials design. One matter of concern for the data-driven approaches is the lack of negative data from unsuccessful synthetic attempts, which might generate inherently imbalanced datasets. We propose the application of the one-class classification methodology as an effective tool for tackling these limitations on the materials design problems. This is a concept of learning based only on a well-defined class without counter examples. An extensive study on the different one-class classification algorithms is performed until the most appropriate workflow is identified for guiding the discovery of emerging materials belonging to a relatively small class, that being the weakly bound polyaromatic hydrocarbon co-crystals. The two-step approach presented in this study first trains the model using all the known molecular combinations that form this class of co-crystals extracted from the Cambridge Structural Database (1722 molecular combinations), followed by scoring possible yet unknown pairs from the ZINC15 database (21 736 possible molecular combinations). Focusing on the highest-ranking pairs predicted to have higher probability of forming co-crystals, materials discovery can be accelerated by reducing the vast molecular space and directing the synthetic efforts of chemists. Further on, using interpretability techniques a more detailed understanding of the molecular properties causing co-crystallization is sought after. The applicability of the current methodology is demonstrated with the discovery of two novel co-crystals, namely pyrene-6H-benzo[c]chromen-6-one (1) and pyrene-9,10-dicyanoanthracene (2).

SUBMITTER: Vriza A

PROVIDER: S-EPMC8179233 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Multiple-class land-cover classification approaches can be inefficient when the main goal is to classify only one or a few classes. Under this scenario one-class classification algorithms could be a more efficient alternative. Currently there are several algorithms that can fulfil this task, with MaxEnt being one of the most promising. However, there is scarce information regarding parametrization for performing land-cover classification using MaxEnt. In this study we aimed to understand how MaxEnt parameterization affects the classification accuracy of four different land-covers (i.e., built-up, irrigated grass, evergreen trees and deciduous trees) in the city of Santiago de Chile. We also evaluated if MaxEnt manual parameterization outperforms classification results obtained when using MaxEnt default parameters setting. To accomplish our objectives, we generated a set of 25,344 classification maps (i.e., 6,336 for each assessed land-cover), which are based on all the potential combination of 12 different classes of features restrictions, four regularization multipliers, four different sample sizes, three training/testing proportions, and 11 thresholds for generating the binary maps. Our results showed that with a good parameterization, MaxEnt can effectively classify different land covers with kappa values ranging from 0.68 for deciduous trees to 0.89 for irrigated grass. However, the accuracy of classification results is highly influenced by the type of land-cover being classified. Simpler models produced good classification outcomes for homogenous land-covers, but not for heterogeneous covers, where complex models provided better outcomes. In general, manual parameterization improves the accuracy of classification results, but this improvement will depend on the threshold used to generate the binary map. In fact, threshold selection showed to be the most relevant factor impacting the accuracy of the four land-cover classification. The number of sampling points for training the model also has a positive effect on classification results. However, this effect followed a logarithmic distribution, showing an improvement of kappa values when increasing the sampling from 40 to 60 points, but showing only a marginal effect if more than 60 sampling points are used. In light of these results, we suggest testing different parametrization and thresholds until satisfactory kappa or other accuracy metrics values are achieved. Our results highlight the huge potential that MaxEnt has a as a tool for one-class classification, but a good understanding of the software settings and model parameterization is needed to obtain reliable results.

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One class classification as a practical approach for accelerating π-π co-crystal discovery.

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