Kenneth López Pérez

BitBIRCH-Lean efficiently clusters large molecular libraries on workstations, achieving 2X speedup over the original BitBIRCH with no loss in cluster quality.

The paper analyzes the time evolution of chemical library diversity using molecular fingerprints and finds that increased molecule count does not necessarily equate to increased diversity.

The paper introduces BitBIRCH clustering refinement strategies to improve clustering quality without sacrificing efficiency, with new post-processing tools and examples.

The paper introduces efficient methods to calculate standard deviation of molecular similarities with reduced computational complexity.

The paper introduces BitBIRCH, a clustering algorithm for large molecular libraries that is faster and more memory-efficient than existing methods.