Phillip E. Pope

Phillip Pope, David Jacobs

The Kohn-Sham equations underlie many important applications such as the discovery of new catalysts. Recent machine learning work on catalyst modeling has focused on prediction of the energy, but has so far not yet demonstrated significant out-of-distribution generalization. Here we investigate another approach based on the pointwise learning of the Kohn-Sham charge-density. On a new dataset of bulk catalysts with charge densities, we show density models can generalize to new structures with combinations of elements not seen at train time, a form of combinatorial generalization. We show that over 80% of binary and ternary test cases achieve faster convergence than standard baselines in Density Functional Theory, amounting to an average reduction of 13% in the number of iterations required to reach convergence, which may be of independent interest. Our results suggest that density learning is a viable alternative, trading greater inference costs for a step towards combinatorial generalization, a key property for applications.

Jonas Geiping, Micah Goldblum, Phillip E. Pope et al.

It is widely believed that the implicit regularization of SGD is fundamental to the impressive generalization behavior we observe in neural networks. In this work, we demonstrate that non-stochastic full-batch training can achieve comparably strong performance to SGD on CIFAR-10 using modern architectures. To this end, we show that the implicit regularization of SGD can be completely replaced with explicit regularization even when comparing against a strong and well-researched baseline. Our observations indicate that the perceived difficulty of full-batch training may be the result of its optimization properties and the disproportionate time and effort spent by the ML community tuning optimizers and hyperparameters for small-batch training.

Phillip Pope, Yogesh Balaji, Soheil Feizi

Flow-based generative models leverage invertible generator functions to fit a distribution to the training data using maximum likelihood. Despite their use in several application domains, robustness of these models to adversarial attacks has hardly been explored. In this paper, we study adversarial robustness of flow-based generative models both theoretically (for some simple models) and empirically (for more complex ones). First, we consider a linear flow-based generative model and compute optimal sample-specific and universal adversarial perturbations that maximally decrease the likelihood scores. Using this result, we study the robustness of the well-known adversarial training procedure, where we characterize the fundamental trade-off between model robustness and accuracy. Next, we empirically study the robustness of two prominent deep, non-linear, flow-based generative models, namely GLOW and RealNVP. We design two types of adversarial attacks; one that minimizes the likelihood scores of in-distribution samples, while the other that maximizes the likelihood scores of out-of-distribution ones. We find that GLOW and RealNVP are extremely sensitive to both types of attacks. Finally, using a hybrid adversarial training procedure, we significantly boost the robustness of these generative models.