A molecule's 2D representation consists of its atoms, their attributes, and the molecule's covalent bonds. A 3D (geometric) representation of a molecule is called a conformer and consists of its atom types and Cartesian coordinates. Every conformer has a potential energy, and the lower this energy, the more likely it occurs in nature. Most existing machine learning methods for molecular property prediction consider either 2D molecular graphs or 3D conformer structure representations in isolation. Inspired by recent work on using ensembles of conformers in conjunction with 2D graph representations, we propose E(3)-invariant molecular conformer aggregation networks. The method integrates a molecule's 2D representation with that of multiple of its conformers. Contrary to prior work, we propose a novel 2D--3D aggregation mechanism based on a differentiable solver for the \emph{Fused Gromov-Wasserstein Barycenter} problem and the use of an efficient online conformer generation method based on distance geometry. We show that the proposed aggregation mechanism is E(3) invariant and provides an efficient GPU implementation. Moreover, we demonstrate that the aggregation mechanism helps to outperform state-of-the-art property prediction methods on established datasets significantly.

In this technical report, we present our solution to the Traffic4Cast 2021 Core Challenge, in which participants were asked to develop algorithms for predicting a traffic state 60 minutes ahead, based on the information from the previous hour, in 4 different cities. In contrast to the previously held competitions, this year's challenge focuses on the temporal domain shift in traffic due to the COVID-19 pandemic. Following the past success of U-Net, we utilize it for predicting future traffic maps. Additionally, we explore the usage of pre-trained encoders such as DenseNet and EfficientNet and employ multiple domain adaptation techniques to fight the domain shift. Our solution has ranked third in the final competition.