3.8k citations · 8.2k across the 13 of their papers we have counts for
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Scaling Symbolic Methods using Gradients for Neural Model Explanation
Subham Sekhar Sahoo, Subhashini Venugopalan, Li Li +2
Symbolic techniques based on Satisfiability Modulo Theory (SMT) solvers have been proposed for analyzing and verifying neural network properties, but their usage has been fairly li…
Decoding Molecular Graph Embeddings with Reinforcement Learning
Steven Kearnes, Li Li, Patrick Riley
We present RL-VAE, a graph-to-graph variational autoencoder that uses reinforcement learning to decode molecular graphs from latent embeddings. Methods have been described previous…
Neural-Guided Symbolic Regression with Asymptotic Constraints
Li Li, Minjie Fan, Rishabh Singh +1
Symbolic regression is a type of discrete optimization problem that involves searching expressions that fit given data points. In many cases, other mathematical constraints about t…
Optimization of Molecules via Deep Reinforcement Learning
Zhenpeng Zhou, Steven Kearnes, Li Li +2
We present a framework, which we call Molecule Deep -Networks (MolDQN), for molecule optimization by combining domain knowledge of chemistry and state-of-the-art reinforcement l…
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds
Nathaniel Thomas, Tess Smidt, Steven Kearnes +4
We introduce tensor field neural networks, which are locally equivariant to 3D rotations, translations, and permutations of points at every layer. 3D rotation equivariance removes…
Neural Message Passing for Quantum Chemistry
Justin Gilmer, Samuel S. Schoenholz, Patrick F. Riley +2
Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural ne…