We present machine learning models trained on experimental data to predict room-temperature solubility for any polymer-solvent pair. The new models are a significant advancement over past data-driven work, in terms of protocol, validity, and versatility. A generalizable fingerprinting method is used for the polymers and solvents, making it possible, in principle, to handle any polymer-solvent combination. Our data-driven approach achieves high accuracy when either both the polymer and solvent or just the polymer has been seen during the training phase. Model performance is modest though when a solvent (in a newly queried polymer-solvent pair) is not part of the training set. This is likely because the number of unique solvents in our data set is small (much smaller than the number of polymers). Nevertheless, as the data set increases in size, especially as the solvent set becomes more diverse, the overall predictive performance is expected to improve.
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http://dx.doi.org/10.1039/d2cp03735a | DOI Listing |
Biodegradation
December 2024
Department of Civil engineering, Islamic Azad university, Mashhad Branch, Iran.
The widespread use of pesticides, including diazinon, poses an increased risk of environmental pollution and detrimental effects on biodiversity, food security, and water resources. In this study, we investigated the impact of Potentially Toxic Elements (PTE) including Zn, Cd, V, and Mn on the degradation of diazinon in three different soils. We investigated the capability and performance of four machine learning models to predict residual pesticide concentration, including adaptive neuro-fuzzy inference system (ANFIS), support vector regression (SVR), radial basis function (RBF), and multi-layer perceptron (MLP).
View Article and Find Full Text PDFACS Appl Mater Interfaces
December 2024
Key Laboratory of Synthetic and Biological Colloids, Ministry of Education, School of Chemical and Material Engineering, Jiangnan University, 214122 Jiangsu, China.
Nanometric solid solution alloys are utilized in a broad range of fields, including catalysis, energy storage, medical application, and sensor technology. Unfortunately, the synthesis of these alloys becomes increasingly challenging as the disparity between the metal elements grows, due to differences in atomic sizes, melting points, and chemical affinities. This study utilized a data-driven approach incorporating sample balancing enhancement techniques and multilayer perceptron (MLP) algorithms to improve the model's ability to handle imbalanced data, significantly boosting the efficiency of experimental parameter optimization.
View Article and Find Full Text PDFJ Am Med Inform Assoc
December 2024
AI for Health Institute, Washington University in St Louis, St Louis, MO 63130, United States.
Objective: Early detection of surgical complications allows for timely therapy and proactive risk mitigation. Machine learning (ML) can be leveraged to identify and predict patient risks for postoperative complications. We developed and validated the effectiveness of predicting postoperative complications using a novel surgical Variational Autoencoder (surgVAE) that uncovers intrinsic patterns via cross-task and cross-cohort presentation learning.
View Article and Find Full Text PDFBiometrics
October 2024
RAND Corporation, Pittsburgh, PA 15213, United States.
Health care decisions are increasingly informed by clinical decision support algorithms, but these algorithms may perpetuate or increase racial and ethnic disparities in access to and quality of health care. Further complicating the problem, clinical data often have missing or poor quality racial and ethnic information, which can lead to misleading assessments of algorithmic bias. We present novel statistical methods that allow for the use of probabilities of racial/ethnic group membership in assessments of algorithm performance and quantify the statistical bias that results from error in these imputed group probabilities.
View Article and Find Full Text PDFIran Biomed J
December 2024
Student Research Committee , Department of Nursing, Khalkhal University of Medical Sciences, Khalkhal, Iran.
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