Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates
for Molecular Dynamics

Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics

29 May 2023

Papers citing "Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics"

11 / 11 papers shown

Title
JAMUN: Transferable Molecular Conformational Ensemble Generation with Walk-Jump Sampling Ameya Daigavane Bodhi P. Vani Saeed Saremi J. Kleinhenz Joshua Rackers 37 1 0 18 Oct 2024
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants Allan dos Santos Costa Ilan Mitnikov Franco Pellegrini Ameya Daigavane Mario Geiger Zhonglin Cao Karsten Kreis Tess E. Smidt E. Küçükbenli J. Jacobson 25 0 0 12 Oct 2024
Equivariant Graph Neural Operator for Modeling 3D Dynamics Minkai Xu Jiaqi Han Aaron Lou Jean Kossaifi Arvind Ramanathan Kamyar Azizzadenesheli J. Leskovec Stefano Ermon A. Anandkumar AI4CE 19 16 0 19 Jan 2024
Score dynamics: scaling molecular dynamics with picoseconds timestep via conditional diffusion model Tim Hsu Babak Sadigh Vasily V. Bulatov Fei Zhou 10 11 0 02 Oct 2023
Latent Representation and Simulation of Markov Processes via Time-Lagged Information Bottleneck Marco Federici Patrick Forré Ryota Tomioka Bastiaan S. Veeling 8 3 0 13 Sep 2023
Ewald-based Long-Range Message Passing for Molecular Graphs Arthur Kosmala Johannes Gasteiger Nicholas Gao Stephan Günnemann 64 25 0 08 Mar 2023
Internal-Coordinate Density Modelling of Protein Structure: Covariance Matters Marloes Arts J. Frellsen Wouter Boomsma 21 0 0 27 Feb 2023
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics Leon Klein Andrew Y. K. Foong T. E. Fjelde Bruno Mlodozeniec Marc Brockschmidt Sebastian Nowozin Frank Noé Ryota Tomioka AI4CE 19 41 0 02 Feb 2023
Auto-Encoding Molecular Conformations R. Winter Frank Noé Djork-Arné Clevert AI4CE 31 12 0 05 Jan 2021
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni de Fabritiis Frank Noé C. Clementi AI4CE 29 156 0 22 Jul 2020
Estimation and uncertainty of reversible Markov models Benjamin Trendelkamp-Schroer Hao Wu Fabian Paul Frank Noé 68 129 0 19 Jul 2015