The COVID-19 pandemic has spread rapidly worldwide, overwhelming manual contact tracing in many countries and resulting in widespread lockdowns for emergency containment. Large-scale digital contact tracing (DCT) has emerged as a potential solution to resume economic and social activity while minimizing spread of the virus. Various DCT methods have been …

The rapid global spread of COVID-19 has led to an unprecedented demand for effective methods to mitigate the spread of the disease, and various digital contact tracing (DCT) methods have emerged as a component of the solution. In order to make informed public health choices, there is a need for …

We identify and formalize a fundamental gradient descent phenomenon resulting in a learning proclivity in over-parameterized neural networks. Gradient Starvation arises when cross-entropy loss is minimized by capturing only a subset of features relevant for the task, despite the presence of other predictive features that fail to be discovered. This …

De novo molecule generation often results in chemically unfeasible molecules. A natural idea to mitigate this problem is to bias the search process towards more easily synthesizable molecules using a proxy for synthetic accessibility. However, using currently available proxies still results in highly unrealistic compounds. We investigate the feasibility of …

A fascinating hypothesis is that human and animal intelligence could be explained by a few principles (rather than an encyclopedic list of heuristics). If that hypothesis was correct, we could more easily both understand our own intelligence and build intelligent machines. Just like in physics, the principles themselves would not …

Glacier mapping is key to ecological monitoring in the hkh region. Climate change poses a risk to individuals whose livelihoods depend on the health of glacier ecosystems. In this work, we present a machine learning based approach to support ecological monitoring, with a focus on glaciers. Our approach is based …

The parameters of a neural network are naturally organized in groups, some of which might not contribute to its overall performance. To prune out unimportant groups of parameters, we can include some non-differentiable penalty to the objective function, and minimize it using proximal gradient methods. In this paper, we derive …

Epistemic uncertainty is the part of out-of-sample prediction error due to the lack of knowledge of the learner. Whereas previous work was focusing on model variance, we propose a principled approach for directly estimating epistemic uncertainty by learning to predict generalization error and subtracting an estimate of aleatoric uncertainty, i.e., …

We study how to generate molecule conformations (\textit{i.e.}, 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning methods have shown great potential by training on a large collection of conformation data. Challenges arise from the limited model capacity …

The two fields of machine learning and graphical causality arose and developed separately. However, there is now cross-pollination and increasing interest in both fields to benefit from the advances of the other. In the present paper, we review fundamental concepts of causal inference and relate them to crucial open problems …