activity
20182024
most citedSchNetPack: A Deep Learning Toolbox For Atomistic Systems

456 citations · 955 across the 15 of their papers we have counts for

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6 papers · 1 filter

cs.LG2024

Physics-Informed Bayesian Optimization of Variational Quantum Circuits

Kim A. Nicoli, Christopher J. Anders, Lena Funcke +7

In this paper, we propose a novel and powerful method to harness Bayesian optimization for Variational Quantum Eigensolvers (VQEs) -- a hybrid quantum-classical protocol used to ap…

cs.LG2022★ 1 cited

Gradients should stay on Path: Better Estimators of the Reverse- and Forward KL Divergence for Normalizing Flows

Lorenz Vaitl, Kim A. Nicoli, Shinichi Nakajima +1

We propose an algorithm to estimate the path-gradient of both the reverse and forward Kullback-Leibler divergence for an arbitrary manifestly invertible normalizing flow. The resul…

cs.LG2022★ 7 cited

Path-Gradient Estimators for Continuous Normalizing Flows

Lorenz Vaitl, Kim A. Nicoli, Shinichi Nakajima +1

Recent work has established a path-gradient estimator for simple variational Gaussian distributions and has argued that the path-gradient is particularly beneficial in the regime i…

cs.LG2022

Diffeomorphic Counterfactuals with Generative Models

Ann-Kathrin Dombrowski, Jan E. Gerken, Klaus-Robert Müller +1

Counterfactuals can explain classification decisions of neural networks in a human interpretable way. We propose a simple but effective method to generate such counterfactuals. Mor…

cs.LG2020★ 4 cited

Towards Robust Explanations for Deep Neural Networks

Ann-Kathrin Dombrowski, Christopher J. Anders, Klaus-Robert Müller +1

Explanation methods shed light on the decision process of black-box classifiers such as deep neural networks. But their usefulness can be compromised because they are susceptible t…

cs.LG2020★ 35 cited

Fairwashing Explanations with Off-Manifold Detergent

Christopher J. Anders, Plamen Pasliev, Ann-Kathrin Dombrowski +2

Explanation methods promise to make black-box classifiers more transparent. As a result, it is hoped that they can act as proof for a sensible, fair and trustworthy decision-making…