202 citations · 211 across the 5 of their papers we have counts for
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cs.CE2023★ 2 cited
Augmenting optimization-based molecular design with graph neural networks
Shiqiang Zhang, Juan S. Campos, Christian Feldmann +3
Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of ma…
math.OC2023★ 6 cited
Optimizing over trained GNNs via symmetry breaking
Shiqiang Zhang, Juan S. Campos, Christian Feldmann +5
Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larg…