A System for Explainable Answer Set Programming

[Abstract] We present xclingo, a tool for generating explanations from ASP programs annotated with text and labels. These annotations allow tracing the application of rules or the atoms derived by them. The input of xclingo is a markup language written as ASP comment lines, so the programs annotated in this way can still be accepted by a standard ASP solver. xclingo translates the annotations into additional predicates and rules and uses the ASP solver clingo to obtain the extension of those auxiliary predicates. This information is used afterwards to construct derivation trees containing textual explanations. The language allows selecting which atoms to explain and, in its turn, which atoms or rules to include in those explanations. We illustrate the basic features through a diagnosis problem from the literature.Ministerio de Asuntos Económicos y Transformación Digital; TIN2017-84453-PXunta de Galicia; ED431G 2019/0

aspBEEF: Explaining Predictions Through Optimal Clustering

[Abstract] In this paper we introduce aspBEEF, a tool for generating explanations for the outcome of an arbitrary machine learning classifier. This is done using Grover’s et al. framework known as Balanced English Explanations of Forecasts (BEEF) that generates explanations in terms of in terms of finite intervals over the values of the input features. Since the problem of obtaining an optimal BEEF explanation has been proved to be NP-complete, BEEF existing implementation computes an approximation. In this work we use instead an encoding into the Answer Set Programming paradigm, specialized in solving NP problems, to guarantee that the computed solutions are optimal.Ministerio de Asuntos Económicos y Transformación Digital; TIN2017-84453-PXunta de Galicia; GPC ED431B 2019/03Xunta de Galicia; ED431G 2019/0

Accelerating 3D printing of pharmaceutical products using machine learning

[Abstract] Three-dimensional printing (3DP) has seen growing interest within the healthcare industry for its ability to fabricate personalized medicines and medical devices. However, it may be burdened by the lengthy empirical process of formulation development. Active research in pharmaceutical 3DP has led to a wealth of data that machine learning could utilize to provide predictions of formulation outcomes. A balanced dataset is critical for optimal predictive performance of machine learning (ML) models, but data available from published literature often only include positive results. In this study, in-house and literature-mined data on hot melt extrusion (HME) and fused deposition modeling (FDM) 3DP formulations were combined to give a more balanced dataset of 1594 formulations. The optimized ML models predicted the printability and filament mechanical characteristics with an accuracy of 84%, and predicted HME and FDM processing temperatures with a mean absolute error of 5.5 °C and 8.4 °C, respectively. The performance of these ML models was better than previous iterations with a smaller and a more imbalanced dataset, highlighting the importance of providing a structured and heterogeneous dataset for optimal ML performance. The optimized models were integrated in an updated web-application, M3DISEEN, that provides predictions on filament characteristics, printability, HME and FDM processing temperatures, and drug release profiles (https://m3diseen.com/predictionsFDM/). By simulating the workflow of preparing FDM-printed pharmaceutical products, the web-application expedites the otherwise empirical process of formulation development, facilitating higher pharmaceutical 3DP research throughput

Predicting pharmaceutical inkjet printing outcomes using machine learning

[Abstract]: Inkjet printing has been extensively explored in recent years to produce personalised medicines due to its low cost and versatility. Pharmaceutical applications have ranged from orodispersible films to complex polydrug implants. However, the multi-factorial nature of the inkjet printing process makes formulation (e.g., composition, surface tension, and viscosity) and printing parameter optimization (e.g., nozzle diameter, peak voltage, and drop spacing) an empirical and time-consuming endeavour. Instead, given the wealth of publicly available data on pharmaceutical inkjet printing, there is potential for a predictive model for inkjet printing outcomes to be developed. In this study, machine learning (ML) models (random forest, multilayer perceptron, and support vector machine) to predict printability and drug dose were developed using a dataset of 687 formulations, consolidated from in-house and literature-mined data on inkjet-printed formulations. The optimized ML models predicted the printability of formulations with an accuracy of 97.22%, and predicted the quality of the prints with an accuracy of 97.14%. This study demonstrates that ML models can feasibly provide predictive insights to inkjet printing outcomes prior to formulation preparation, affording resource- and time-savings.The research was partially supported by MCIN (PID 2020-113881RB-I00/AEI/10.13039/501100011033), Spain, Xunta de Galicia (ED431C 2020/17), and FEDER.L.R.P. acknowledges the predoctoral fellowship provided by the Ministerio de Universidades (Formación de Profesorado Universitario (FPU 2020). I.S.V. acknowledges Consellería de Cultura, Educación e Universidade for her Postdoctoral Fellowship (Xunta de Galicia, Spain; ED481B-2021-019). L.R.P. acknowledges the predoctoral fellowship provided by the Ministerio de Universidades (Formación de Profesorado Universitario (FPU 2020) .Xunta de Galicia; ED431C 2020/17Xunta de Galicia; ED481B-2021-01