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20232025
most citedVerifying message-passing neural networks via topology-based bounds tightening

2 citations · 4 across the 3 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…