663 citations · 1.5k across the 9 of their papers we have counts for
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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.NE2019★ 96 cited
Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space
AkshatKumar Nigam, Pascal Friederich, Mario Krenn +1
Challenges in natural sciences can often be phrased as optimization problems. Machine learning techniques have recently been applied to solve such problems. One example in chemistr…