Pieter-Jan Kindermans

Bio: Pieter-Jan Kindermans is an academic researcher from Google. The author has contributed to research in topics: Deep learning & Artificial neural network. The author has an hindex of 31, co-authored 62 publications receiving 5458 citations. Previous affiliations of Pieter-Jan Kindermans include Ghent University & Technical University of Berlin.

SchNet - A deep learning architecture for molecules and materials.

Abstract: Deep learning has led to a paradigm shift in artificial intelligence, including web, text, and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning, in general, and deep learning, in particular, are ideally suitable for representing quantum-mechanical interactions, enabling us to model nonlinear potential-energy surfaces or enhancing the exploration of chemical compound space. Here we present the deep learning architecture SchNet that is specifically designed to model atomistic systems by making use of continuous-filter convolutional layers. We demonstrate the capabilities of SchNet by accurately predicting a range of properties across chemical space for molecules and materials, where our model learns chemically plausible embeddings of atom types across the periodic table. Finally, we employ SchNet to predict potential-energy surfaces and energy-conserving force fields for molecular dynamics simulations of small molecules and perform an exemplary study on the quantum-mechanical properties of C20-fullerene that would have been infeasible with regular ab initio molecular dynamics.

Understanding and Simplifying One-Shot Architecture Search

Abstract: There is growing interest in automating neural network architecture design. Existing architecture search methods can be computationally expensive, requiring thousands of different architectures to be trained from scratch. Recent work has explored weight sharing across models to amortize the cost of training. Although previous methods reduced the cost of architecture search by orders of magnitude, they remain complex, requiring hypernetworks or reinforcement learning controllers. We aim to understand weight sharing for one-shot architecture search. With careful experimental analysis, we show that it is possible to efficiently identify promising architectures from a complex search space without either hypernetworks or RL.

SchNet - a deep learning architecture for molecules and materials

Abstract: Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep learning in particular is ideally suited for representing quantum-mechanical interactions, enabling to model nonlinear potential-energy surfaces or enhancing the exploration of chemical compound space. Here we present the deep learning architecture SchNet that is specifically designed to model atomistic systems by making use of continuous-filter convolutional layers. We demonstrate the capabilities of SchNet by accurately predicting a range of properties across chemical space for \emph{molecules and materials} where our model learns chemically plausible embeddings of atom types across the periodic table. Finally, we employ SchNet to predict potential-energy surfaces and energy-conserving force fields for molecular dynamics simulations of small molecules and perform an exemplary study of the quantum-mechanical properties of C$_{20}$-fullerene that would have been infeasible with regular ab initio molecular dynamics.

The (Un)reliability of saliency methods

Abstract: 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 which can be compensated for easily—adding a constant shift to the input data—to show that a transformation with no effect on how the model makes the decision can cause numerous methods to attribute incorrectly. In order to guarantee reliability, we believe that the explanation should not change when we can guarantee that two networks process the images in identical manners. We show, through several examples, that saliency methods that do not satisfy this requirement result in misleading attribution. The approach can be seen as a type of unit test; we construct a narrow ground truth to measure one stated desirable property. As such, we hope the community will embrace the development of additional tests.

Don't Decay the Learning Rate, Increase the Batch Size

Abstract: 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.

Pattern Recognition and Machine Learning

Abstract: Probability Distributions.- Linear Models for Regression.- Linear Models for Classification.- Neural Networks.- Kernel Methods.- Sparse Kernel Machines.- Graphical Models.- Mixture Models and EM.- Approximate Inference.- Sampling Methods.- Continuous Latent Variables.- Sequential Data.- Combining Models.

From Local Explanations to Global Understanding with Explainable AI for Trees.

Abstract: Tree-based machine learning models such as random forests, decision trees and gradient boosted trees are popular nonlinear predictive models, yet comparatively little attention has been paid to explaining their predictions. Here we improve the interpretability of tree-based models through three main contributions. (1) A polynomial time algorithm to compute optimal explanations based on game theory. (2) A new type of explanation that directly measures local feature interaction effects. (3) A new set of tools for understanding global model structure based on combining many local explanations of each prediction. We apply these tools to three medical machine learning problems and show how combining many high-quality local explanations allows us to represent global structure while retaining local faithfulness to the original model. These tools enable us to (1) identify high-magnitude but low-frequency nonlinear mortality risk factors in the US population, (2) highlight distinct population subgroups with shared risk characteristics, (3) identify nonlinear interaction effects among risk factors for chronic kidney disease and (4) monitor a machine learning model deployed in a hospital by identifying which features are degrading the model’s performance over time. Given the popularity of tree-based machine learning models, these improvements to their interpretability have implications across a broad set of domains. Tree-based machine learning models are widely used in domains such as healthcare, finance and public services. The authors present an explanation method for trees that enables the computation of optimal local explanations for individual predictions, and demonstrate their method on three medical datasets.

Peeking Inside the Black-Box: A Survey on Explainable Artificial Intelligence (XAI)

Abstract: At the dawn of the fourth industrial revolution, we are witnessing a fast and widespread adoption of artificial intelligence (AI) in our daily life, which contributes to accelerating the shift towards a more algorithmic society. However, even with such unprecedented advancements, a key impediment to the use of AI-based systems is that they often lack transparency. Indeed, the black-box nature of these systems allows powerful predictions, but it cannot be directly explained. This issue has triggered a new debate on explainable AI (XAI). A research field holds substantial promise for improving trust and transparency of AI-based systems. It is recognized as the sine qua non for AI to continue making steady progress without disruption. This survey provides an entry point for interested researchers and practitioners to learn key aspects of the young and rapidly growing body of research related to XAI. Through the lens of the literature, we review the existing approaches regarding the topic, discuss trends surrounding its sphere, and present major research trajectories.

Methods for interpreting and understanding deep neural networks

Abstract: This paper provides an entry point to the problem of interpreting a deep neural network model and explaining its predictions. It is based on a tutorial given at ICASSP 2017. As a tutorial paper, the set of methods covered here is not exhaustive, but sufficiently representative to discuss a number of questions in interpretability, technical challenges, and possible applications. The second part of the tutorial focuses on the recently proposed layer-wise relevance propagation (LRP) technique, for which we provide theory, recommendations, and tricks, to make most efficient use of it on real data.

Learning important features through propagating activation differences

Abstract: The purported "black box" nature of neural networks is a barrier to adoption in applications where interpretability is essential. Here we present DeepLIFT (Deep Learning Important FeaTures), a method for decomposing the output prediction of a neural network on a specific input by backpropagating the contributions of all neurons in the network to every feature of the input. DeepLIFT compares the activation of each neuron to its 'reference activation' and assigns contribution scores according to the difference. By optionally giving separate consideration to positive and negative contributions, DeepLIFT can also reveal dependencies which are missed by other approaches. Scores can be computed efficiently in a single backward pass. We apply DeepLIFT to models trained on MNIST and simulated genomic data, and show significant advantages over gradient-based methods. Video tutorial: http://goo.gl/qKb7pL, code: http://goo.gl/RM8jvH.