Noe, Frank

20 publications

NeurIPS 2025 Consistent Sampling and Simulation: Molecular Dynamics with Energy-Based Diffusion Models Michael Plainer, Hao Wu, Leon Klein, Stephan Günnemann, Frank Noe

NeurIPS 2024 Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noé, Carla P. Gomes, Alán Aspuru-Guzik, Kirill Neklyudov

ICMLW 2024 Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noe, Carla P Gomes, Alan Aspuru-Guzik, Kirill Neklyudov

ICMLW 2024 Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noe, Carla P Gomes, Alan Aspuru-Guzik, Kirill Neklyudov

ICMLW 2024 Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noe, Carla P Gomes, Alan Aspuru-Guzik, Kirill Neklyudov

TMLR 2024 Improved Motif-Scaffolding with SE(3) Flow Matching Jason Yim, Andrew Campbell, Emile Mathieu, Andrew Y. K. Foong, Michael Gastegger, Jose Jimenez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Frank Noe, Regina Barzilay, Tommi Jaakkola

ICLRW 2024 Improved Motif-Scaffolding with SE(3) Flow Matching Jason Yim, Andrew Campbell, Emile Mathieu, Andrew Y. K. Foong, Michael Gastegger, Jose Jimenez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Frank Noe, Regina Barzilay, Tommi Jaakkola

ICMLW 2024 Multi-Objective Guidance via Importance Sampling for Target-Aware Diffusion-Based De Novo Ligand Generation Julian Cremer, Tuan Le, Frank Noe, Djork-Arné Clevert, Kristof T Schütt

ICLR 2024 Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation Tuan Le, Julian Cremer, Frank Noe, Djork-Arné Clevert, Kristof T Schütt

NeurIPS 2024 Transferable Boltzmann Generators Leon Klein, Frank Noé

NeurIPS 2023 Equivariant Flow Matching Leon Klein, Andreas Krämer, Frank Noe

ICML 2023 Rigid Body Flows for Sampling Molecular Crystal Structures Jonas Köhler, Michele Invernizzi, Pim De Haan, Frank Noe

NeurIPS 2023 Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics Leon Klein, Andrew Foong, Tor Fjelde, Bruno Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin, Frank Noe, Ryota Tomioka

LoG 2022 Representation Learning on Biomolecular Structures Using Equivariant Graph Attention Tuan Le, Frank Noe, Djork-Arné Clevert

NeurIPS 2022 Unsupervised Learning of Group Invariant and Equivariant Representations Robin Winter, Marco Bertolini, Tuan Le, Frank Noe, Djork-Arné Clevert

NeurIPS 2021 Permutation-Invariant Variational Autoencoder for Graph-Level Representation Learning Robin Winter, Frank Noe, Djork-Arné Clevert

NeurIPS 2021 Smooth Normalizing Flows Jonas Köhler, Andreas Krämer, Frank Noe

NeurIPS 2020 Stochastic Normalizing Flows Hao Wu, Jonas Köhler, Frank Noe

NeurIPS 2018 Deep Generative Markov State Models Hao Wu, Andreas Mardt, Luca Pasquali, Frank Noe

NeurIPS 2016 Spectral Learning of Dynamic Systems from Nonequilibrium Data Hao Wu, Frank Noe