The back-propagation algorithm is the cornerstone of deep learning. Despite its importance, few variations of the algorithm have been attempted. This work presents an approach to discover new variations of the back-propagation equation. We use a domain specific lan- guage to describe update equations as a list of primitive functions. An evolution-based method is used to discover new propagation rules that maximize the generalization per- formance after a few epochs of training. We find several update equations that can train faster with short training times than standard back-propagation, and perform similar as standard back-propagation at convergence.
Estimating the influence of a given feature to a model prediction is challenging. We introduce ROAR, RemOve And Retrain, a benchmark to evaluate the accuracy of interpretability methods that estimate input feature importance in deep neural networks. We remove a fraction of input features deemed to be most important according to each estimator and measure the change to the model accuracy upon retraining. The most accurate estimator will identify inputs as important whose removal causes the most damage to model performance relative to all other estimators. This evaluation produces thought-provoking results -- we find that several estimators are less accurate than a random assignment of feature importance. However, averaging a set of squared noisy estimators (a variant of a technique proposed by Smilkov et al. (2017)), leads to significant gains in accuracy for each method considered and far outperforms such a random guess.
It is common practice to decay the learning rate. Here we show one can usually obtain the same learning curve on both training and test sets by instead increasing the batch size during training. This procedure is successful for stochastic gradient descent (SGD), SGD with momentum, Nesterov momentum, and Adam. It reaches equivalent test accuracies after the same number of training epochs, but with fewer parameter updates, leading to greater parallelism and shorter training times. We can further reduce the number of parameter updates by increasing the learning rate $\epsilon$ and scaling the batch size $B \propto \epsilon$. Finally, one can increase the momentum coefficient $m$ and scale $B \propto 1/(1-m)$, although this tends to slightly reduce the test accuracy. Crucially, our techniques allow us to repurpose existing training schedules for large batch training with no hyper-parameter tuning. We train ResNet-50 on ImageNet to $76.1\%$ validation accuracy in under 30 minutes.
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice for images, audio and video data, the atoms in molecules are not restricted to a grid. Instead, their precise locations contain essential physical information, that would get lost if discretized. Thus, we propose to use continuous-filter convolutional layers to be able to model local correlations without requiring the data to lie on a grid. We apply those layers in SchNet: a novel deep learning architecture modeling quantum interactions in molecules. We obtain a joint model for the total energy and interatomic forces that follows fundamental quantum-chemical principles. This includes rotationally invariant energy predictions and a smooth, differentiable potential energy surface. Our architecture achieves state-of-the-art performance for benchmarks of equilibrium molecules and molecular dynamics trajectories. Finally, we introduce a more challenging benchmark with chemical and structural variations that suggests the path for further work.
Saliency methods aim to explain the predictions of deep neural networks. These methods lack reliability when the explanation is sensitive to factors that do not contribute to the model prediction. We use a simple and common pre-processing step ---adding a constant shift to the input data--- to show that a transformation with no effect on the model can cause numerous methods to incorrectly attribute. In order to guarantee reliability, we posit that methods should fulfill input invariance, the requirement that a saliency method mirror the sensitivity of the model with respect to transformations of the input. We show, through several examples, that saliency methods that do not satisfy input invariance result in misleading attribution.
DeConvNet, Guided BackProp, LRP, were invented to better understand deep neural networks. We show that these methods do not produce the theoretically correct explanation for a linear model. Yet they are used on multi-layer networks with millions of parameters. This is a cause for concern since linear models are simple neural networks. We argue that explanation methods for neural nets should work reliably in the limit of simplicity, the linear models. Based on our analysis of linear models we propose a generalization that yields two explanation techniques (PatternNet and PatternAttribution) that are theoretically sound for linear models and produce improved explanations for deep networks.
Understanding neural networks is becoming increasingly important. Over the last few years different types of visualisation and explanation methods have been proposed. However, none of them explicitly considered the behaviour in the presence of noise and distracting elements. In this work, we will show how noise and distracting dimensions can influence the result of an explanation model. This gives a new theoretical insights to aid selection of the most appropriate explanation model within the deep-Taylor decomposition framework.