A Comparative Analysis of Machine Learning Algorithms for Multi-Task Prediction of the Parameters of the Pectin Hydrolysis--Extraction Process

Tree-boosting is a widely used machine learning technique for tabular data. However, its out-of-sample accuracy is critically dependent on multiple hyperparameters. In this article, we empirically compare several popular methods for hyperparameter optimization for tree-boosting including random grid search, the tree-structured Parzen estimator (TPE), Gaussian-process-based Bayesian optimization (GP-BO), Hyperband, the sequential model-based algorithm configuration (SMAC) method, and deterministic full grid search using $59$ regression and binary classification data sets. We find that the SMAC method clearly outperforms all the other considered methods on average, and it gives stable performance across a diverse collection of tabular data sets under a fixed tuning budget, which is relevant for users who cannot afford extensive manual trial-and-error tuning. We further observe that (i) a relatively large number of trials larger than $100$ is typically required for accurate tuning, (ii) using default values for hyperparameters or a full search over a small grid often yields very inaccurate models, (iii) all considered hyperparameters can have a material effect on the accuracy of tree-boosting, i.e., there is no small set of hyperparameters that is more important than others, and (iv) choosing the number of boosting iterations using early stopping yields more accurate results compared to including it in the search space for regression tasks.

We present a real-world case study of multi-task learning (MTL) for temporal process modeling from limited data with temporally sparse labels. Specifically, we investigate multi-task learning for the important agricultural problem of predicting grape cold hardiness, which is the temperature at which lethal freezing occurs. Cold hardiness changes in response to weather and is difficult to measure directly in the field. Thus, growers rely on predictions to decide when to apply costly frost mitigation measures. We apply recurrent neural networks (RNNs) for daily cold-hardiness prediction from time series weather data. A major challenge is that the cold hardiness response varies across plant cultivars and ground-truth data for each cultivar is temporally sparse and limited. To address this challenge, we investigate multi-task learning (MTL) approaches for combining data, where different tasks correspond to different cultivars. We develop a variety of MTL architectures and evaluate them in both MTL and transfer learning settings. Our results show significant differences between architectures and that certain architectures are able to consistently outperform single-task learning and state-of-the-art scientific models. Additionally, we show similar results for the qualitatively different, but related, task of budbreak prediction. Further, improved accuracy for budbreak and cold hardiness is achieved by a single MTL model that simultaneously learns both tasks.

In this study, deep learning is used to estimate kinetic parameters for modeling itaconic acid production based on real batch experiments conducted at different agitation speeds and reactor scales. Two deep learning strategies, namely direct deep learning (DDL) and generative conditional flow matching (CFM) are compared and benchmarked against nonlinear regression as a reference method. Compared with DDL, CFM consistently yields more accurate results. The concentration profiles predicted by CFM closely match those obtained from nonlinear regression, whereas DDL results in larger deviations. Similar behavior is observed in the scale-up experiments, where the CFM model again generalizes better and is more robust than the direct approach. These findings demonstrate that CFM can reliably predict system behavior across different operating conditions and scales, offering a flexible and data-efficient framework for parameter estimation in dynamic bioprocess models.