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20112026
most citedAutomatic chemical design using a data-driven continuous representation of molecules

3.2k citations · 8.8k across the 71 of their papers we have counts for

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Showing 2017Show all

5 papers · 1 filter

cs.LG2017★ 112 cited

Generating and designing DNA with deep generative models

Nathan Killoran, Leo J. Lee, Andrew Delong +2

We propose generative neural network methods to generate DNA sequences and tune them to have desired properties. We present three approaches: creating synthetic DNA sequences using…

cs.LG2017★ 25 cited

Noisy Natural Gradient as Variational Inference

Guodong Zhang, Shengyang Sun, David Duvenaud +1

Variational Bayesian neural nets combine the flexibility of deep learning with Bayesian uncertainty estimation. Unfortunately, there is a tradeoff between cheap but simple variatio…

cs.LG2017★ 93 cited

Backpropagation through the Void: Optimizing control variates for black-box gradient estimation

Will Grathwohl, Dami Choi, Yuhuai Wu +2

Gradient-based optimization is the foundation of deep learning and reinforcement learning. Even when the mechanism being optimized is unknown or not differentiable, optimization us…

stat.ML2017★ 52 cited

Reinterpreting Importance-Weighted Autoencoders

Chris Cremer, Quaid Morris, David Duvenaud

The standard interpretation of importance-weighted autoencoders is that they maximize a tighter lower bound on the marginal likelihood than the standard evidence lower bound. We gi…

stat.ML2017★ 66 cited

Sticking the Landing: Simple, Lower-Variance Gradient Estimators for Variational Inference

Geoffrey Roeder, Yuhuai Wu, David Duvenaud

We propose a simple and general variant of the standard reparameterized gradient estimator for the variational evidence lower bound. Specifically, we remove a part of the total der…