Search Results for author: Pan Kessel

Found 17 papers, 4 papers with code

Fast and Unified Path Gradient Estimators for Normalizing Flows

no code implementations23 Mar 2024 Lorenz Vaitl, Ludwig Winkler, Lorenz Richter, Pan Kessel

Recent work shows that path gradient estimators for normalizing flows have lower variance compared to standard estimators for variational inference, resulting in improved training.

Computational Efficiency Variational Inference

Emergent Equivariance in Deep Ensembles

no code implementations5 Mar 2024 Jan E. Gerken, Pan Kessel

We demonstrate that deep ensembles are secretly equivariant models.

Data Augmentation

Batched Predictors Generalize within Distribution

no code implementations18 Jul 2023 Andreas Loukas, Pan Kessel

We study the generalization properties of batched predictors, i. e., models tasked with predicting the mean label of a small set (or batch) of examples.

Detecting and Mitigating Mode-Collapse for Flow-based Sampling of Lattice Field Theories

no code implementations27 Feb 2023 Kim A. Nicoli, Christopher J. Anders, Tobias Hartung, Karl Jansen, Pan Kessel, Shinichi Nakajima

In this work, we first point out that the tunneling problem is also present for normalizing flows but is shifted from the sampling to the training phase of the algorithm.

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

no code implementations17 Jul 2022 Lorenz Vaitl, Kim A. Nicoli, Shinichi Nakajima, Pan Kessel

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.

Variational Inference

Path-Gradient Estimators for Continuous Normalizing Flows

1 code implementation17 Jun 2022 Lorenz Vaitl, Kim A. Nicoli, Shinichi Nakajima, Pan Kessel

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 in which the variational distribution approaches the exact target distribution.

Diffeomorphic Counterfactuals with Generative Models

1 code implementation10 Jun 2022 Ann-Kathrin Dombrowski, Jan E. Gerken, Klaus-Robert Müller, Pan Kessel

Counterfactuals can explain classification decisions of neural networks in a human interpretable way.

Deep learning for surrogate modelling of 2D mantle convection

no code implementations23 Aug 2021 Siddhant Agarwal, Nicola Tosi, Pan Kessel, Doris Breuer, Grégoire Montavon

Using a dataset of 10, 525 two-dimensional simulations of the thermal evolution of the mantle of a Mars-like planet, we show that deep learning techniques can produce reliable parameterized surrogates (i. e. surrogates that predict state variables such as temperature based only on parameters) of the underlying partial differential equations.

Towards Robust Explanations for Deep Neural Networks

no code implementations18 Dec 2020 Ann-Kathrin Dombrowski, Christopher J. Anders, Klaus-Robert Müller, Pan Kessel

Explanation methods shed light on the decision process of black-box classifiers such as deep neural networks.

Estimation of Thermodynamic Observables in Lattice Field Theories with Deep Generative Models

no code implementations14 Jul 2020 Kim A. Nicoli, Christopher J. Anders, Lena Funcke, Tobias Hartung, Karl Jansen, Pan Kessel, Shinichi Nakajima, Paolo Stornati

In this work, we demonstrate that applying deep generative machine learning models for lattice field theory is a promising route for solving problems where Markov Chain Monte Carlo (MCMC) methods are problematic.

BIG-bench Machine Learning

Asymptotically unbiased estimation of physical observables with neural samplers

no code implementations29 Oct 2019 Kim A. Nicoli, Shinichi Nakajima, Nils Strodthoff, Wojciech Samek, Klaus-Robert Müller, Pan Kessel

We propose a general framework for the estimation of observables with generative neural samplers focusing on modern deep generative neural networks that provide an exact sampling probability.

Comment on "Solving Statistical Mechanics Using VANs": Introducing saVANt - VANs Enhanced by Importance and MCMC Sampling

no code implementations26 Mar 2019 Kim Nicoli, Pan Kessel, Nils Strodthoff, Wojciech Samek, Klaus-Robert Müller, Shinichi Nakajima

In this comment on "Solving Statistical Mechanics Using Variational Autoregressive Networks" by Wu et al., we propose a subtle yet powerful modification of their approach.

Analysis of Atomistic Representations Using Weighted Skip-Connections

no code implementations23 Oct 2018 Kim A. Nicoli, Pan Kessel, Michael Gastegger, Kristof T. Schütt

In this work, we extend the SchNet architecture by using weighted skip connections to assemble the final representation.

BIG-bench Machine Learning Property Prediction

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