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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 2019Show all

8 papers · 1 filter

cs.LG2019★ 12 cited

Neural Networks with Cheap Differential Operators

Ricky T. Q. Chen, David Duvenaud

Gradients of neural networks can be computed efficiently for any architecture, but some applications require differential operators with higher time complexity. We describe a famil…

cs.LG2019★ 84 cited

Your Classifier is Secretly an Energy Based Model and You Should Treat it Like One

Will Grathwohl, Kuan-Chieh Wang, Jörn-Henrik Jacobsen +3

We propose to reinterpret a standard discriminative classifier of p(y|x) as an energy based model for the joint distribution p(x,y). In this setting, the standard class probabiliti…

cs.LG2019★ 43 cited

Optimizing Millions of Hyperparameters by Implicit Differentiation

Jonathan Lorraine, Paul Vicol, David Duvenaud

We propose an algorithm for inexpensive gradient-based hyperparameter optimization that combines the implicit function theorem (IFT) with efficient inverse Hessian approximations.…

cs.LG2019★ 172 cited

Efficient Graph Generation with Graph Recurrent Attention Networks

Renjie Liao, Yujia Li, Yang Song +6

We propose a new family of efficient and expressive deep generative models of graphs, called Graph Recurrent Attention Networks (GRANs). Our model generates graphs one block of nod…

cs.CL2019★ 5 cited

Understanding Undesirable Word Embedding Associations

Kawin Ethayarajh, David Duvenaud, Graeme Hirst

Word embeddings are often criticized for capturing undesirable word associations such as gender stereotypes. However, methods for measuring and removing such biases remain poorly u…

cs.LG2019★ 154 cited

Latent ODEs for Irregularly-Sampled Time Series

Yulia Rubanova, Ricky T. Q. Chen, David Duvenaud

Time series with non-uniform intervals occur in many applications, and are difficult to model using standard recurrent neural networks (RNNs). We generalize RNNs to have continuous…