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04/18/2019
Decoding Molecular Graph Embeddings with Reinforcement Learning
We present RL-VAE, a graph-to-graph variational autoencoder that uses re...
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10/19/2018
Optimization of Molecules via Deep Reinforcement Learning
We present a framework, which we call Molecule Deep Q-Networks (MolDQN),...
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02/22/2018
Tensor Field Networks: Rotation- and Translation-Equivariant Neural Networks for 3D Point Clouds
We introduce tensor field networks, which are locally equivariant to 3D ...
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06/28/2016
Modeling Industrial ADMET Data with Multitask Networks
Deep learning methods such as multitask neural networks have recently be...
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06/06/2016
ROCS-Derived Features for Virtual Screening
Rapid overlay of chemical structures (ROCS) is a standard tool for the c...
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03/02/2016
Molecular Graph Convolutions: Moving Beyond Fingerprints
Molecular "fingerprints" encoding structural information are the workhor...
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02/06/2015