Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints
Lovrić, M.; Đuričić, T.; Tran, H.T.N.; Hussain, H.; Lacić, E.; Rasmussen, M.A.; Kern, R. Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints. Pharmaceuticals 2021, 14, 758. https://doi.org/10.3390/ph14080758
Lovrić M, Đuričić T, Tran HTN, Hussain H, Lacić E, Rasmussen MA, Kern R. Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints. Pharmaceuticals. 2021; 14(8):758. https://doi.org/10.3390/ph14080758
Chicago/Turabian StyleLovrić, Mario, Tomislav Đuričić, Han T.N. Tran, Hussain Hussain, Emanuel Lacić, Morten A. Rasmussen, and Roman Kern. 2021. "Should We Embed in Chemistry? A Comparison of Unsupervised Transfer Learning with PCA, UMAP, and VAE on Molecular Fingerprints" Pharmaceuticals 14, no. 8: 758. https://doi.org/10.3390/ph14080758