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06/20/2023
MoleCLUEs: Optimizing Molecular Conformers by Minimization of Differentiable Uncertainty
Structure-based models in the molecular sciences can be highly sensitive...
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02/15/2023
SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers
We investigate Siamese networks for learning related embeddings for augm...
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10/08/2022
PropertyDAG: Multi-objective Bayesian optimization of partially ordered, mixed-variable properties for biological sequence design
Bayesian optimization offers a sample-efficient framework for navigating...
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05/09/2022