2 papers
stat.ML2019
Tuning Hyperparameters without Grad Students: Scalable and Robust Bayesian Optimisation with Dragonfly
Kirthevasan Kandasamy, Karun Raju Vysyaraju, Willie Neiswanger +5
Bayesian Optimisation (BO) refers to a suite of techniques for global optimisation of expensive black box functions, which use introspective Bayesian models of the function to effi…
physics.chem-ph2018
A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians
Haichen Li, Christopher Collins, Matteus Tanha +2
Current neural networks for predictions of molecular properties use quantum chemistry only as a source of training data. This paper explores models that use quantum chemistry as an…