Towards Good Validation Metrics for Generative Models in Offline Model-Based Optimisation
Molecular Modelling and Drug Discovery24 Nov 2022

Towards Good Validation Metrics for Generative Models in Offline Model-Based Optimisation

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Abstract: In this work we propose a principled evaluation framework for model-based optimisation to measure how well a generative model can extrapolate. We achieve this by interpreting the training and validation splits as draws from their respective ‘truncated’ ground truth distributions, where examples in the validation set contain scores much larger than those in the training set. Model selection is performed on the validation set for some prescribed validation metric. A major research question however is in determining what validation metric correlates best with the expected value of generated candidates with respect to the ground truth oracle; work towards answering this question can translate to large economic gains since it is expensive to evaluate the ground truth oracle in the real world. We compare various validation metrics for generative adversarial networks using our framework. We also discuss limitations with our framework with respect to existing datasets and how progress can be made to mitigate them

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Speakers: Christopher Beckham

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