383 citations · 976 across the 8 of their papers we have counts for
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cs.LG2022★ 155 cited
A graph representation of molecular ensembles for polymer property prediction
Matteo Aldeghi, Connor W. Coley
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational…
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…