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

• Glavni autori: Mario Lovrić (Autor), Tomislav Đuričić (Autor), Han T. N. Tran (Autor), Hussain Hussain (Autor), Emanuel Lacić (Autor), Morten A. Rasmussen (Autor), Roman Kern (Autor)
• Format: Knjiga
• Izdano: MDPI AG, 2021-08-01T00:00:00Z.
• Teme: article
• Online pristup: 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...