115 citations · 148 across the 3 of their papers we have counts for
3 papers
cs.LG2019★ 30 cited
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…
cond-mat.str-el2016★ 115 cited
Pure density functional for strong correlations and the thermodynamic limit from machine learning
Li Li, Thomas E. Baker, Steven R. White +1
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and n…
physics.comp-ph2015★ 3 cited
Understanding Kernel Ridge Regression: Common behaviors from simple functions to density functionals
Kevin Vu, John Snyder, Li Li +5
Accurate approximations to density functionals have recently been obtained via machine learning (ML). By applying ML to a simple function of one variable without any random samplin…