Unsupervised Learning of Molecular Embeddings for Enhanced Clustering and Emergent Properties for Chemical Compounds

no code implementations • 25 Oct 2023 • Jaiveer Gill, Ratul Chakraborty, Reetham Gubba, Amy Liu, Shrey Jain, Chirag Iyer, Obaid Khwaja, Saurav Kumar

Thus, we introduce a similarity search and clustering algorithm to aid in searching for and interacting with molecules, enhancing efficiency in chemical exploration and enabling future development of emergent properties in molecular property prediction models.

Molecular Property Prediction Property Prediction