RESEARCH PAPER · arXiv (Cornell University) · 2021
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds
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FragNet, a Contrastive Learning-Based Transformer Model for Clustering, Interpreting, Visualizing, and Navigating Chemical Space
Molecules · 2021-04-03
Aditya Divyakant Shrivastava, Douglas Bruce Kell
Read original paper ↗ ·Scaffold-Induced Molecular Graph (SIMG): Effective Graph Sampling Methods for High-Throughput Computational Drug Discovery
arXiv (Cornell University) · 2021-09-10
Austin Clyde, Ashka Shah, Max Zvyagin, Arvind Ramanathan, Rick L. Stevens
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