5 accepted papers
Electronic structure predictions are relevant for a wide range of applications, from drug discovery to materials science. Since the cost of purely quantum mechanical methods can be prohibitive, machine learning surrogates are used to predict the result of these calculations. This work introduces the…
Massive training datasets are fueling the astounding progress in molecular machine learning. Since these datasets are typically generated with computational chemistry codes which do not randomize pose, the resulting geometries are usually not randomly oriented. While cheminformaticians are well awar…
In numerous applications of geometric deep learning, the studied systems exhibit spatial symmetries and it is desirable to enforce these. For the symmetry of global rotations and reflections, this means that the model should be equivariant with respect to the transformations that form the group of $…
Lorentz-equivariant neural networks are becoming the leading architectures for high-energy physics. Current implementations rely on specialized layers, limiting architectural choices. We introduce Lorentz Local Canonicalization (LLoCa), a general framework that renders any backbone network exactly…
Branched optimal transport (BOT) is a generalization of optimal transport in which transportation costs along an edge are subadditive. This subadditivity models an increase in transport efficiency when shipping mass along the same route, favoring branched transportation networks. We here study the N…