Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths

27 June 2022

Papers citing "Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths"

9 / 9 papers shown

Title
PINN-MEP: Continuous Neural Representations for Minimum-Energy Path Discovery in Molecular Systems Magnus Petersen Roberto Covino 352 0 0 23 Apr 2025
Single-Step Consistent Diffusion Samplers Pascal Jutras-Dubé Patrick Pynadath Ruqi Zhang DiffM 121 0 0 17 Feb 2025
Improved off-policy training of diffusion samplers Marcin Sendera Minsu Kim Sarthak Mittal Pablo Lemos Luca Scimeca Jarrid Rector-Brooks Alexandre Adam Yoshua Bengio Nikolay Malkin OffRL 115 25 0 07 Feb 2024
Diffusion Schrödinger Bridge with Applications to Score-Based Generative Modeling Valentin De Bortoli James Thornton J. Heng Arnaud Doucet DiffM OT 93 461 0 01 Jun 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 70 214 0 09 May 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 83 997 0 19 Feb 2021
Multitask machine learning of collective variables for enhanced sampling of rare events Lixin Sun Jonathan Vandermause Simon L. Batzner Yu Xie David J. Clark Wei Chen Boris Kozinsky 36 41 0 07 Dec 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 90 903 0 14 Oct 2020
Adaptive importance sampling for control and inference H. Kappen Hans Christian Ruiz 44 101 0 07 May 2015