SALSA factorizes active learning over synthon choices to screen multi-vector molecular spaces up to about two trillion compounds, recovering more than 94 percent of the top-1K molecules in a one-million-molecule benchmark with a small evaluation budget.
Topological Similarity Search in Large Combinatorial Fragment Spaces
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Active Learning on Synthons for Molecular Design
SALSA factorizes active learning over synthon choices to screen multi-vector molecular spaces up to about two trillion compounds, recovering more than 94 percent of the top-1K molecules in a one-million-molecule benchmark with a small evaluation budget.