SchNet - a deep learning architecture for molecules and materials

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

Inverse Classification for Comparison-based Interpretability in Machine Learning

In the context of post-hoc interpretability, this paper addresses the task of explaining the prediction of a classifier, considering the case where no information is available, neither on the classifier itself, nor on the processed data (neither the training nor the test data). It proposes an instance-based approach whose principle consists in determining the minimal changes needed to alter a prediction: given a data point whose classification must be explained, the proposed method consists in identifying a close neighbour classified differently, where the closeness definition integrates a sparsity constraint. This principle is implemented using observation generation in the Growing Spheres algorithm. Experimental results on two datasets illustrate the relevance of the proposed approach that can be used to gain knowledge about the classifier.Comment: preprin

Sparse Robust Regression for Explaining Classifiers

Recipient of the best student paper award.Peer reviewe

ICIE 1.0:a novel tool for interactive contextual interaction explanations

With the rise of new laws around privacy and awareness, explanation of automated decision making becomes increasingly important. Nowadays, machine learning models are used to aid experts in domains such as banking and insurance to find suspicious transactions, approve loans and credit card applications. Companies using such systems have to be able to provide the rationale behind their decisions; blindly relying on the trained model is not sufficient. There are currently a number of methods that provide insights in models and their decisions, but often they are either good at showing global or local behavior. Global behavior is often too complex to visualize or comprehend, so approximations are shown, and visualizing local behavior is often misleading as it is difficult to define what local exactly means (i.e. our methods don’t “know” how easily a feature-value can be changed; which ones are flexible, and which ones are static). We introduce the ICIE framework (Interactive Contextual Interaction Explanations) which enables users to view explanations of individual instances under different contexts. We will see that various contexts for the same case lead to different explanations, revealing different feature interactions.</p