Transfer Learning for Molecular Property Predictions from Small Data Sets

arXiv:2404.13393v1 Announce Type: new
Abstract: Machine learning has emerged as a new tool in chemistry to bypass expensive experiments or quantum-chemical calculations, for example, in high-throughput screening applications. However, many machine learning studies rely on small data sets, making it difficult to efficiently implement powerful deep learning architectures such as message passing neural networks. In this study, we benchmark common machine learning models for the prediction of molecular properties on small data sets, for which the best results are obtained …

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