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A Streaming Approach For Efficient Batched Beam Search
We propose an efficient batching strategy for variable-length decoding o...
10/05/2020 ∙ by Kevin Yang, et al. ∙
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Uncertainty Quantification Using Neural Networks for Molecular Property Prediction
Uncertainty quantification (UQ) is an important component of molecular p...
05/20/2020 ∙ by Lior Hirschfeld, et al. ∙
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Improving Molecular Design by Stochastic Iterative Target Augmentation
Generative models in molecular design tend to be richly parameterized, d...
02/11/2020 ∙ by Kevin Yang, et al. ∙
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Are Learned Molecular Representations Ready For Prime Time?
Advancements in neural machinery have led to a wide range of algorithmic...
04/02/2019 ∙ by Kevin Yang, et al. ∙
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Learning Multimodal Graph-to-Graph Translation for Molecular Optimization
We view molecular optimization as a graph-to-graph translation problem. ...
12/03/2018 ∙ by Wengong Jin, et al. ∙
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