6 citations · 6 across the 1 of their papers we have counts for
3 papers
Self-focusing virtual screening with active design space pruning
David E. Graff, Matteo Aldeghi, Joseph A. Morrone +3
High-throughput virtual screening is an indispensable technique utilized in the discovery of small molecules. In cases where the library of molecules is exceedingly large, the cost…
Assigning Confidence to Molecular Property Prediction
AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley +6
Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recentl…
Olympus: a benchmarking framework for noisy optimization and experiment planning
Florian Häse, Matteo Aldeghi, Riley J. Hickman +5
Research challenges encountered across science, engineering, and economics can frequently be formulated as optimization tasks. In chemistry and materials science, recent growth in…