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Item Actual evapotranspiration and energy balance estimation from vineyards using micro-meteorological data and machine learning modelingAutores: Fuentes, Sigfredo; Ortega-Farias, Samuel; Carrasco-Benavides, Marcos; Tongson, Eden; Viejo, Claudia GonzalezActual evapotranspiration (ETa) can be commonly estimated using numerical models based on i) weather and plant-based parameters, ii) from remotely sensed data and energy balance algorithms, and lately, iii) through the development and implementation of machine learning (ML) modeling techniques. In this work, supervised ML models were developed from a vineyard located in Talca, Chile, (i) to estimate actual evapotranspiration (ETa) (Model 1; M1) using the micrometeorological approach [Eddy Covariance; EC; sensible (H), latent (LE), soil heat fluxes (G) and net radiation (Rn)] and data from an automatic meteorological station (AMS) in reference conditions as ground-truth (inputs); (ii) to estimate energy balance components (Model 2; M2) from AMS data (inputs) and EC energy balance data as targets; (iii) to estimate ETa from the EC’s measured ETa data as target and thermal time data (degree hours; DH) calculated from air temperature with a base of 5 °C increments from 5 – 45 °C as inputs (Model 3; M3) and iv) to estimate energy balance components (targets from EC) from the same inputs of Model 3 (Model 4; M4). Results showed that the developed ML models had high accuracy and performance with no signs of over or under-fitting with a high correlation (R) and slope (b) close to unity (M1; R=0.94; b=0.89; M2; R=0.97; b=0.93; M3; R=0.97; b=0.89–0.95; M4; R=0.98; b=0.97). Furthermore, models were directly deployed over another vineyard located 22 km West of the modeled vineyard at 60 m lower over the sea level with significant performances and R values (R = 0.64–0.87; b = 0.66–1.00 for M1 to M4, respectively). These models could be used for precision irrigation to increase water use efficiency and better control canopy vigor, balance fruit and vegetative components, and ultimately improve berry and wine quality traits.Item Comparative modeling of the conformational stability of chymotrypsin inhibitor 2 protein mutants using amino acid sequence autocorrelation (AASA) and amino acid 3D autocorrelation (AA3DA) vectors and ensembles of Bayesianregularized genetic neural networksAutores: Fernandez, M.; Abreau, J.I.; Caballero, J.; Garriga, M.; Fernandez, L.Predicting protein stability changes upon point mutation is important for understanding protein structure and designing new proteins. Autocorrelation vector formalism was extended to amino acid sequences and 3D conformations for encoding protein structural information with modeling purpose. Protein autocorrelation vectors were weighted by 48 amino acid/residue properties selected from the AAindex database. Ensembles of Bayesian-regularized genetic neural networks (BRGNNs) trained with amino acid sequence autocorrelation (AASA) vectors and amino acid 3D autocorrelation (AA3DA) vectors yielded predictive models of the change of unfolding Gibbs free energy change (ΔΔG) of chymotrypsin Inhibitor 2 protein mutants. The ensemble predictor described about 58 and 72% of the data variances in test sets for AASA and AA3DA models, respectively. Optimum sequence and 3D-based ensembles exhibit high effects on relevant structural (volume, solvent-accessible surface area), physico-chemical (hydrophilicity/hydrophobicity-related) and thermodynamic (hydration parameters) properties
