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Found 3 papers, 1 papers with code
Diffusion Models as Constrained Samplers for Optimization with Unknown Constraints
To constrain the optimization process to the data manifold, we reformulate the original optimization problem as a sampling problem from the product of the Boltzmann distribution defined by the objective function and the data distribution learned by the diffusion model.
DF2: Distribution-Free Decision-Focused Learning
However, existing end-to-end DFL methods are hindered by three significant bottlenecks: model mismatch error, sample average approximation error, and gradient approximation error.
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
While some studies have included UQ to improve molecular pre-trained models, the process of selecting suitable backbone and UQ methods for reliable molecular uncertainty estimation remains underexplored.
