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20192026
most citedLearning Graph Models for Retrosynthesis Prediction

71 citations · 249 across the 16 of their papers we have counts for

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Showing 2022Show all

6 papers · 1 filter

cs.LG2022★ 1 cited

Neural Unbalanced Optimal Transport via Cycle-Consistent Semi-Couplings

Frederike Lübeck, Charlotte Bunne, Gabriele Gut +3

Comparing unpaired samples of a distribution or population taken at different points in time is a fundamental task in many application domains where measuring populations is destru…

cs.LG2022★ 12 cited

Invariant Causal Mechanisms through Distribution Matching

Mathieu Chevalley, Charlotte Bunne, Andreas Krause +1

Learning representations that capture the underlying data generating process is a key problem for data efficient and robust use of neural networks. One key property for robustness…

cs.LG2022★ 14 cited

Supervised Training of Conditional Monge Maps

Charlotte Bunne, Andreas Krause, Marco Cuturi

Optimal transport (OT) theory describes general principles to define and select, among many possible choices, the most efficient way to map a probability measure onto another. That…

cs.LG2022★ 22 cited

Multi-Scale Representation Learning on Proteins

Vignesh Ram Somnath, Charlotte Bunne, Andreas Krause

Proteins are fundamental biological entities mediating key roles in cellular function and disease. This paper introduces a multi-scale graph construction of a protein -- HoloProt -…

cs.LG2022★ 2 cited

The Schrödinger Bridge between Gaussian Measures has a Closed Form

Charlotte Bunne, Ya-Ping Hsieh, Marco Cuturi +1

The static optimal transport problem between Gaussians seeks to recover an optimal map, or more generally a coupling, to morph a Gaussian into another. It has been…

cs.LG2022★ 20 cited

Optimal Transport Tools (OTT): A JAX Toolbox for all things Wasserstein

Marco Cuturi, Laetitia Meng-Papaxanthos, Yingtao Tian +3

Optimal transport tools (OTT-JAX) is a Python toolbox that can solve optimal transport problems between point clouds and histograms. The toolbox builds on various JAX features, suc…