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cs.NE2021★ 20 cited
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design
AkshatKumar Nigam, Robert Pollice, Alan Aspuru-Guzik
Inverse molecular design, i.e., designing molecules with specific target properties, can be posed as an optimization problem. High-dimensional optimization tasks in the natural sci…
cs.LG2021
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…