Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints

• Main Authors: Mario Lovrić (Author), Tomislav Đuričić (Author), Han T. N. Tran (Author), Hussain Hussain (Author), Emanuel Lacić (Author), Morten A. Rasmussen (Author), Roman Kern (Author)
• Format: Book
• Published: MDPI AG, 2021-08-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Methods for dimensionality reduction are showing significant contributions to knowledge generation in high-dimensional modeling scenarios throughout many disciplines. By achieving a lower dimensional representation (also called embedding), fewer computing resources are needed in downstream machine l...