7 citations · 14 across the 3 of their papers we have counts for
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cs.LG2025
The impact of conformer quality on learned representations of molecular conformer ensembles
Keir Adams, Connor W. Coley
Training machine learning models to predict properties of molecular conformer ensembles is an increasingly popular strategy to accelerate the conformational analysis of drug-like s…
cs.LG2023★ 7 cited
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
Yanqiao Zhu, Jeehyun Hwang, Keir Adams +10
Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are e…